International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

International Tables for Crystallography (2006). Vol. C. ch. 9.6, p. 818

Section 9.6.3.4. Locating an entry in Table 9.6.3.3[link]

A. G. Orpen,a L. Brammer,b F. H. Allen,c D. G. Watsonc and R. Taylorc

a School of Chemistry, University of Bristol, Bristol BS8 1TS, England,bDepartment of Chemistry, University of Missouri–St Louis, 8001 Natural Bridge Road, St Louis, MO 63121-4499, USA, and cCambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England

9.6.3.4. Locating an entry in Table 9.6.3.3[link]

| top | pdf |

Table 9.6.3.2[link] provides a `guide' to the contents of Table 9.6.3.3[link]. The number of entries for which individual examples of M—ligand distances are quoted, and the number of entries for which statistics are given in Table 9.6.3.3[link] are listed for each metal. Inspection of Table 9.6.3.2[link] shows which element pairs have no bond lengths recorded in Table 9.6.3.3[link]. Thus, while there are no cobalt–fluorine distances in Table 9.6.3.3[link], there are 6 classes of cobalt–phosphorus distances for which there are examples quoted and 10 for which statistics are given.

Table 9.6.3.2| top | pdf |
Numbers of entries in Table 9.6.3.3[link]

Numbers of entries for which < 4 examples are known are given first, followed by numbers of entries for which statistics are quoted (i.e. those with > 4 examples).

 Ligand atoms
HBCNOFSiPSClAsSeBrTeI
Ligand class54667179413249321313
Metal               
Sc1 1, 00, 1 0, 4          
Ti2,3 2, 06, 814, 54, 151, 0 1, 24, 31, 21, 0 1, 0  
V4,5,6 2, 08, 86, 510, 100, 1 3, 32, 60, 21, 0   1, 0
Cr71, 01, 29, 1512, 135, 190, 1 9, 51, 71, 10, 21, 02, 01, 01, 0
Mn 0, 315, 1214, 1314, 101, 01, 05, 67, 40, 20, 21, 01, 10, 11, 1
Fe0, 21, 210, 3313, 1914, 12 0, 16, 137, 160, 20, 20, 12, 00, 11, 1
Co82, 00, 411, 275, 2818, 22  6, 107, 111, 20, 2 0, 1 0, 1
Ni9,100, 12, 17, 209, 239, 181, 0 6, 812, 130, 21, 10, 10, 2 1, 1
Cu11,121, 03, 01, 117, 3518, 313, 0 3, 37, 120, 30, 11, 00, 3 0, 3
Zn1, 02, 03, 27, 1614, 10   7, 30, 2  0, 1 0, 1
Y1 1, 00, 1 2, 6    0, 1     
Zr13 1, 06, 810, 15, 70, 1 1, 14, 00, 2 1, 0  1, 0
Nb14  4, 63, 52, 90, 1 2, 01, 61, 20, 1    
Mo15,161, 11, 011, 2517, 267, 281, 11, 05, 113, 201, 20, 21, 00, 21, 00, 2
Tc17,18  0, 15, 53, 5  1, 21, 21, 10, 1 2, 0  
Ru0, 12, 112, 2519, 911, 8 0, 12, 134, 40, 20, 2 0, 2 1, 1
Rh2, 10, 211, 2512, 1811, 14 1, 05, 136, 70, 21, 10, 10, 2 0, 2
Pd 0, 19, 1514, 136, 6  8, 74, 101, 21, 1 0, 1 1, 1
Ag 1, 04, 28, 68, 21, 0 2, 34, 62, 1 1, 01, 0 1, 2
Cd19   3, 1412, 10  2, 06, 40, 3  1, 2 0, 1
La§   1, 14, 7   1, 01, 0     
Ce§  0, 20, 14, 4   0, 11, 0     
Pr§  1, 11, 02, 5    2, 0     
Nd§   2, 27, 5    1, 0     
Sm§  0, 12, 18, 6          
Eu§  0, 10, 13, 6          
Gd§  0, 11, 02, 4          
Tb§    1, 0          
Dy§   2, 11, 2   0, 1      
Ho§    0, 1          
Er§  0, 11, 14, 4    1, 0     
Tm§        0, 1      
Yb§  0, 22, 23, 2    2, 0    1, 0
Lu§  1, 21, 00, 1   0, 1      
Hf13  2, 41, 02, 2  0, 2 1, 0     
Ta231, 0 5, 74, 14, 2  2, 22, 40, 2  1, 0  
W24,1590, 21, 19, 2010, 74, 121, 01, 04, 67, 51, 21, 01, 00, 1 1, 1
Re0, 20, 110, 139, 911, 121, 00, 14, 54, 30, 20, 11, 00, 2 0, 2
Os0, 22, 012, 119, 76, 6 1, 04, 63, 30, 21, 01, 01, 0 0, 1
Ir1, 11, 111, 1212, 43, 41, 01, 05, 95, 50, 2 1, 00, 2 0, 2
Pt2, 00, 14, 2511, 138, 101, 00, 16, 138, 110, 20, 11, 00, 21, 00, 2
Au25 0, 14, 36, 04, 0  5, 37, 30, 1  0, 1 1, 0
Hg26 1, 08, 310, 511, 2 0, 13, 22, 61, 2 1, 00, 20, 10, 2
Th§1, 0 1, 20, 35, 8  1, 00, 10, 1     
U§ 0, 11, 57, 516, 181, 2 1, 01, 10, 2  0, 1  
No entries for Pm, Pa, and Ac.
Superscripts refer to entries in Appendix 9.6.1[link].
§See references 1, 20–23 in Appendix 9.6.1[link].

Table 9.6.3.3| top | pdf |
Interatomic distances (Å)

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
1.1.1.1 Hydrides (terminal)27
Fe—Hall BASLIQ101.6091.6100.0041.6051.6126 
Zn—Hsee MAEMAZ11 (1.617)       
Mo—Hsee HCYPMO02 (1.684)       
Rh—Hsee CONFEQ01 (1.578, 1.583)       
Ta—Hsee TACPTH (1.769, 1.774, 1.776)       
W—Hall IPPHWH011.7321.7340.0101.7251.7406 
Re—H(8), (-)1.6841.6810.0151.6761.69712 
Os—Hall THMPOS011.6591.6560.0171.6461.6774 
Ir—Hall DETSOK1.6031.6070.0211.5821.6235 
Pt—Hsee CAKNEH01 (1.610)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
1.1.1.2 Hydrides (μ2-H)27
Cr—Hsee KCPTCR01 (1.725, 1.723)       
Fe—Hall HMYCFE011.6701.6700.0011.6691.6724 
Mo—H(6, 7), (II, III)1.8421.8430.0231.8191.8644 
Ru—H(), (-)1.7821.7760.0191.7731.79122 
Rh—H(4, ), (I)1.7751.7680.0401.7381.8118 
W—H(6), (0)1.9001.8970.0281.8761.9265 
Re—H(8, ), (I, IV)1.8321.8320.0391.7931.87016 
Os—H(), (-)1.8171.8240.0291.7981.83734 
Ir—Hsee CUSGAY (1.821, 1.847)       
Pt—Hsee CAKNEH01 (range 1.656–2.049)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
1.1.1.3 Hydrides (μ3-H)27
Co—Hsee HMPCIC01 (1.728, 1.731, 1.742)       
Ni—Hall TCPNIH111.6911.6840.0221.6731.7159 
Rh—Hsee HMPCRH11 (1.847, 1.855, 1.873)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
1.2.1.1 BH4 [M—(μ2-H)—B]28
Cu—Hsee TMPCUB01 (1.698)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
1.2.1.2 BH4 [M—(μ2-H)2—BH2] 
Co—Hsee BEGBIY01 (1.707, 1.740)       
Th—Hsee MCHFHB10 (2.069, 2.120)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
2.1.1 Borohydrides [M(—H—)BH2R]28
Sc—Bsee BOVCAQ (2.528)       
Ti—Bsee CPCLBT (2.178)       
Cr—Bsee BOSKUP (2.294)       
Co—B(-), (I): (η2-BH4, μ2-η1, η1′-BH4)2.2182.2240.0302.1992.2416 
Ni—Bsee YBAENI (3.088)       
Cu—Bsee BOLJAN (2.441), CICFID (2.204, 2.232), PHRLCU (2.079), TMPCUB01 (2.517)       
Zn—Bsee CAPFOO (2.219), NBCZNB10 (2.252, 2.253)       
Y—Bsee BUWBAW (2.478, 2.836), HBTHFY (2.574, 2.680)       
Zr—Bsee CANFAY (2.335)       
Mo—Bsee HBMPMO (2.468)       
Ru—Bsee CIZBOC (2.237)       
Os—Bsee COCKOU (2.300)       
U—B(-), (III, IV): all2.5692.5100.1362.4942.64416 
 (-), (IV): [(μ-H)3BR]2.4932.4980.0402.4592.51511 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
2.2.1 Boranes/carbaboranes (not H-bridged) (see also 3.21.1)29
Ti—Bsee CEXTII (2.355, 2.375, 2.383)       
V—Bsee BUPLAZ10 (2.246, 2.322, 2.333)       
Cr—B 2.2282.2520.0542.1782.2669 
Mn—B 2.2552.2310.0582.2132.3069 
Fe—B 2.1402.1350.0662.1032.179111 
Co—B 2.0862.0820.0732.0362.124270 
Ni—B 2.1062.1080.0492.0712.14241 
Cu—Bsee BOTPCU (2.209, 2.237), TPCUBF (2.273)       
Ru—B:all2.2632.2340.1672.0412.3771630
 :short < 2.102.0352.0330.0122.0262.0465 
 :long > 2.252.3672.3550.0672.3182.39911 
Rh—B 2.2242.2190.0612.1882.25255 
Pd—B 2.2372.2440.0412.1972.26010 
Ag—Bsee TPACUB (2.352, 2.420, 2.522)       
W—B 2.4032.3930.0362.3812.4167 
Re—B 2.2922.2870.0562.2392.3496 
Os—Bsee BUVROZ (2.147, 2.184, 2.283)       
Ir—B 2.2362.2050.0832.1832.28729 
Pt—B 2.2432.2440.0622.2132.28394 
Au—B 2.2382.2280.0342.2062.25611 
Hg—Bsee COBHGA (2.201, 2.286), TPMCDB10 (2.204, 2.498, 2.521)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
2.2.2 Boranes/carbaboranes [M(—H—)B] (hydrogen located)29
Mn—B 2.2282.2220.0252.2082.2544 
Fe—Bsee TPCUBF (2.115)       
Co—B 2.1002.0860.0322.0792.12515 
Cu—Bsee TPCUBF (2.164)       
Zn—Bsee CEXSAZ (2.264, 2.274)       
Ru—Bsee COKTIF (2.327, 2.462)       
Rh—B 2.3422.3300.0402.3112.3844 
W—Bsee COVROU (2.413)       
Ir—Bsee BELJEH (2.290, 2.281), CTPIRB (2.250), TPICBO (2.452, 2.480)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
2.3.1 Boracycles (see also 3.21.2 and 4.23.1)31–33
V—Bsee BOKXEE (2.369)       
Cr—Bexcluding BRNOCR (2.566)2.3402.3490.0262.3122.3607 
Mn—B 2.2912.2820.0472.2522.2997 
Fe—B 2.2272.1850.0972.1632.27913 
Co—B 2.1232.0970.0762.0732.18912 
Ni—Bsee CIDBOG (2.411), CPBORN (2.175), FMBCNI (2.260), SIBONI (2.226), VIBONI (2.500, 2.550)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.1.1.1 Carbide (μ4-C)34, 35
Hg—Csee FAHGME (2.042)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.1.1.2 Carbide (μ5-C)34, 35
Ru—C 2.0492.0430.0572.0042.08440 
Os—C 2.0602.0560.0592.0042.10835 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.1.1.3 Carbide (μ6-C)34, 35
Ru—C 2.0602.0630.0232.0402.07660 
Rh—Csee CBACRC (2.122, 2.132, 2.125)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.2.1.1 Carbyne/alkylidyne (terminal CR, R = any C)36, 37
C—C 1.4681.4750.0311.4361.49518 
Cr—C(6), (-)1.7021.7100.0291.6791.720538
Mo—Csee BENFEF (1.799)       
Ta—Csee BESPIY (1.850), TABYCP10 (1.849)       
W—C(5, 6), (IV, VI)1.8151.8210.0411.7771.8409 
Re—Csee CECROR (1.742)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.2.1.2 Carbynes/alkylidynes (μ2-CR, R = any C, H)39
C—C 1.4801.4780.0301.4521.5104 
Ru—Csee VCPRUB10 (1.933, 1.941), CIFXOE (1.936)       
W—C 1.9551.9470.0211.9401.9736 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.2.1.3 Carbynes/alkylidynes (μ3-CR, R = any C, H)  
C—C 1.5101.5050.0251.4941.52621 
Fe—C 1.9281.9330.0241.9101.93915 
Co—C 1.8961.8950.0351.8741.92027 
Mo—C 2.0592.0560.0192.0422.07511 
Ru—C 2.0842.0890.0272.0672.1026 
Rh—Call R = H1.9641.9700.0201.9451.9807 
Os—Call COTPOQ012.1012.1020.0042.0972.1056 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.2.2.1 Amino carbynes (terminal CNR2)  
(M)C—N 1.3221.3340.0531.2711.3685 
N—C 1.4691.4700.0271.4411.4858 
Cr—Csee BAMCOH (1.750), SNCOCR (1.743)       
Mo—Csee BITKIY (1.797)       
W—Csee CAVREW (1.776, 1.747)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.2.3.1 Thiocarbynes (terminal CSR)  
C—S(1.712, 1.713)       
Mo—Csee CAWSAU (1.801)       
W—Csee TPCPTW (1.810)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.3.1.1 Vinylidenes/alkenylidenes (terminal CCR2)40
C=C 1.3181.3120.0321.2951.3297 
Fe—Csee COPMID (1.780, 1.799)       
Mo—Csee BUJFIV (1.918), CVMOMP10 (1.833)       
Ru—Csee BOJJUF (1.845)       
Rh—Csee CAYMAQ (1.820)       
W—Csee CEFVUE (1.983)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.3.1.2 Vinylidenes/alkenylidenes (μ2-CCR2) 
C=C 1.3171.3150.0231.3051.3267 
Mn—Csee EYCCMN (1.971, 1.978)       
Fe—Csee CHPECI (1.969, 1.955)       
Co—C 1.8851.8850.0211.8641.9044 
Ru—Csee VCPRUA10 (2.025, 2.034)       
Rh—Csee BECVOU (1.987, 1.989)       
Os—Csee BEXJUJ (2.096, 2.102)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.4.1.1 Acetylides/alkynyls (terminal CCR) 
C≡C 1.1881.1880.0171.1781.20216 
C—C 1.4561.4510.0301.4361.46516 
V—Csee CIJLUC (2.074)       
Fe—Csee CPFPEY (1.920)       
Rh—Csee BIMTEW (1.939)       
Pd—Csee EYPIPD (1.953)       
W—Csee BONSUS (2.134)       
Ir—C see CEFPEI (2.041)       
Pt—C (4, 6), (II, IV)1.9922.0000.0321.9852.009841
Hg—Csee PEYHGP (2.047, 2.031)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.4.1.2 Acetylides/alkynyls (μ2-CCR)§42
C—C 1.2311.2320.0261.2061.2564 
Fe—Cσsee ACYPCI (1.890)       
—Cπ(2.117, 2.283)       
Ru—Cσsee BAYCOS (2.047), BOBTOB (2.044)       
—Cπsee BAYCOS (2.323, 2.423); BOBTOB (2.285, 2.508)       
Pt—Cσsee MSIPEP (1.964)       
—Cπsee MSIPEP (2.141, 2.468)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.5.1.1 Cyano (terminal CN)43
C—N 1.1461.1460.0141.1381.154168 
V—Csee CIRSAX (2.067), CIRSEB (2.088)       
Cr—C(6), (-): all2.0582.0630.0242.0312.08087
Mn—Csee CAZJAO10 (1.996, 1.989)       
Fe—C(5, 6), (0, II, III): all1.9371.9350.0231.9231.95033 
Co—C(5, 6), (-): all1.8961.9000.0191.8831.907508
Ni—C(4, 5), (-): all1.8831.8680.0761.8521.87330 
 excluding 2 > 2.11.8641.8680.0211.8511.87228 
Cu—C(3, 5), (-): all2.0031.9750.1011.9242.098512
Zn—C(4), (-): all2.0001.9970.0121.9912.0134 
Mo—C(6, 7, 8), (-): all2.1672.1660.0212.1552.1842115, 44
Ru—Csee BEPJIP (2.025)       
Pd—Csee BEJHUT (1.997)       
Ag—Csee COLSEB (2.093)       
Pt—C(4, 5), (II): all1.9431.9310.0311.9161.9775 
Au—Csee CIGCOK (2.003)       
Hg—Csee BINRAR (2.187, 2.174), CAHRUY (2.100)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.5.1.2 Cyano (μ2-CN)§ (see also 4.4.2) 
C—N 1.1431.1470.0161.1321.15321 
Cr—Csee CYCRTF (1.999, 1.972, 1.965)       
Mn—Csee CAZJAO10 (1.995)       
Fe—C(6), (III)1.9481.9420.0251.9281.9726 
Ni—C(4), (II)1.8591.8530.0171.8471.8774 
Cu—C(4), (I)1.9511.9650.0301.9141.974612
Pd—Csee BUSRIQ (2.011)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.6.1.1 Isocyanides (terminal CNR, R = any C)45, 46
C—N 1.1491.1470.0161.1391.157220 
V—Csee CIRSAX (2.003), CLBCNV (2.189)       
Cr—C(6, 7), (0–III): R = Ph, tBu, Bz1.9962.0030.0381.9692.014217
Mn—C(6), (-): R = Ph, tBu, Me1.9271.9240.0281.9001.94715 
Fe—C(5, 6, ), (0–II): all1.8621.8670.0481.8191.90112 
 (6), (II): all1.8741.8740.0431.8321.9017 
Co—Csee BISJOC (1.851, 1.846, 1.866)       
Ni—C(3, 4), (0): R = tBu1.8531.8540.0211.8381.8706 
Cu—C(3, 4), (I): R = tBu, p-Tol, cyh1.8961.8950.0091.8901.9057 
Nb—C(7, 8), (-): R = tBu2.2412.2370.0362.2082.2706 
Mo—C(5–8), (0–IV)2.1072.1150.0402.0892.1356115
 (5–8), (II)2.1112.1150.0322.0942.13156 
 (5–7), (II): R = tBu2.1082.1150.0302.0892.12536 
Ru—C(6, ), (-)1.9861.9970.0401.9412.0147 
Rh—C(4–6), (-)1.9681.9690.0361.9551.98321 
 (4), (-)1.9561.9620.0311.9471.97513 
Pd—C(3–5), (-)1.9851.9740.0361.9582.0201847
 (4), (-)1.9781.9720.0351.9551.99415 
Ag—Csee BUXGAC (2.162, 2.136)       
Pr—Csee CXINPR10 (2.654)       
W—C(7), (II): R = tBu2.1022.1050.0352.0702.12511 
Re—C(6, 7), (I–II)2.0022.0080.0221.9802.01812 
Os—Csee CIRJAO (1.983, 2.004), HOSTBC10 (2.032)       
Ir—Csee MCPEIR (1.945), MICPIR10 (1.986)       
Pt—C(4, 5, ), (-)1.9361.9240.0591.8961.96813 
 (4, 5), (-)1.9441.9660.0361.9121.9687 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.6.1.2 Isocyanides (μ2-CNR) 
C—N 1.2211.2270.0381.1961.24115 
Fe—C 1.9411.9410.0251.9201.94812 
Ni—Call MINCNI1.8811.8800.0221.8611.9034 
Os—Csee HYBIOS (2.072, 2.039)       
Pt—Call BIDCAS2.1002.0860.0702.0382.17012 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.7.1.1 Carbon monoxide (terminal CO)48
C—O 1.1451.1430.0201.1321.15610022 
Ti—C 2.0031.9970.0301.9802.030549
V—C 1.9461.9460.0371.9241.97460 
Cr—C 1.8661.8670.0371.8351.89592538
Mn—C 1.8081.8050.0341.7841.833789 
Fe—C 1.7821.7840.0301.7651.801257250
Co—C 1.7801.7810.0341.7581.801662 
Ni—C 1.7711.7760.0291.7501.7943451
Cu—C 1.7871.7820.0191.7761.8071812
Zr—Csee CCPZRA (2.187)      49
Nb—C 2.0732.0730.0282.0562.09226 
Mo—C 1.9781.9730.0411.9472.00774815
Tc—C 1.8841.8830.0211.8661.904417
Ru—C 1.8961.8960.0361.8731.9191453 
Rh—C 1.8471.8460.0401.8211.869238 
Ta—Csee BISZIM (2.036), BUVGII (2.083), CPMPTA (2.008)       
W—C 2.0022.0070.0431.9712.03450824
Re—C 1.9361.9330.0501.8981.978370 
Os—C 1.9021.9030.0361.8801.9271443 
Ir—C 1.8701.8760.0421.8391.898148 
Pt—C 1.8531.8540.0561.8211.87829 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.7.1.2 Carbon monoxide (μ2-CO)52
C—O 1.1711.1710.0221.1591.183279 
Mn—C(all)1.9401.9300.0211.9261.9558 
 (M—C—M < 70°)1.9291.9280.0051.9241.9336 
Fe—C(all)1.9411.9250.0411.9141.971104 
 (M—C—M < 80°)1.9851.9950.0371.9532.01820 
 (80° < M—C—M < 86°)1.9301.9210.0341.9081.94680 
Co—C 1.9141.9190.0461.8831.947114 
Ni—C 1.8821.8800.0211.8701.89214 
Cu—C 1.8611.8620.0151.8541.8726 
Mo—C(all)2.1272.0910.0952.0452.2376 
 (Mo=Mo only)2.0682.0640.0272.0452.0954 
Ru—C(all)2.0722.0550.0472.0382.09966 
 (non-clusters)2.0402.0390.0212.0262.05520 
 (clusters)2.0862.0870.0482.0432.11446 
Rh—C(all)2.0402.0370.0551.9942.076180 
 (M—C—M < 85°)2.0572.0580.0592.0002.111106 
 (85° < M—C—M < 95°)2.0182.0290.0371.9842.04668 
 (M—C—M > 115°)1.9831.9820.0071.9771.9904 
Pd—C(all)2.0041.9970.0391.9792.01514 
Re—C(all BAWTOI)2.0732.0720.0092.0632.0806 
Os—C 2.0812.0630.0572.0422.1226 
Ir—C 2.0652.0720.0392.0262.09330 
Pt—C 2.0442.0390.0322.0182.0636 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.7.1.3 Carbon monoxide (μ3-CO)42
C—O 1.1901.1910.0381.1731.20233 
Fe—C 2.0021.9900.0371.9801.99715 
Co—C 1.9501.9490.0321.9371.96215 
Ni—Csee TCPDNI01 (1.931, 1.932)       
Ru—C 2.1712.1690.0202.1532.1938 
Rh—Csee POSHRH10 (2.205, 2.155, 2.238)       
Pd—Csee BUJYIO (2.190, 2.078, 2.157)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.8.1.1 CS (terminal) 
C—S 1.5631.5700.0301.5361.5875 
Cr—Csee BUGRIE (1.778), MBZCRC (1.797), TLCSCR (1.751)       
Mn—C see ICPNMN (1.803)       
Fe—Csee BEPDEF (1.662)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.8.1.2 CS (μ2-CS) 
C—S(1.597, 1.606, 1.618)       
Fe—Call CPTCFF1.8861.8890.0071.8781.8914 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.9.1.1 Carbene/alkylidene (terminal CH2)36
Re—Csee CAHZUG (1.898)       
Os—Csee CAMTEP (1.924)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.9.1.2 Carbenes/alkylidenes (μ2-CR2, R = any C, H)39, 53
Mn—C see BANGIG10 (2.026), MYCCMN10 (2.018, 2.019)       
Fe—C 2.0061.9900.0451.9742.0526 
Co—C 1.9341.9250.0251.9091.9617 
Ru—C 2.0852.0950.0562.0762.11212 
Rh—C 2.0482.0590.0332.0172.07515 
W—C excluding BIJJAF (2.127, 2.436)2.2982.2960.0352.2662.3314 
Re—C all CEHFEA2.1412.1320.0302.1192.1714 
Os—C excluding CODCON (1.922, 1.909)2.1602.1550.0412.1362.19220 
Au—C 2.1122.1020.0262.0952.1394 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.9.2.1 Carbenes/alkylidenes (terminal CHR) 
C—C 1.4901.4930.0271.4621.51314 
Ta—C (5, 6, 8), (V): all1.9631.9380.0651.9322.030754, 55
W—C (5–7), (IV, VI)1.9531.9420.0861.8712.041538, 55
Re—C see BOBYAS (1.949), CECROR (1.873)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.9.3.1 Carbenes/alkylidenes (terminal CR2) 
C—C [R = C (sp3)]1.5031.5090.0241.5001.51912 
Mn—C see CERJIS (1.853), MCBCMN (1.864, 1.871)       
Fe—C see CPCFEA10 (1.978)       
W—Csee DPCBWC (2.132, 2.154)      38, 55
Ir—C see PYBPIR (1.998)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.9.4.1 Alkoxy carbenes [terminal CR(OR), R = any C] 
(M)C—O 1.3181.3140.0231.3001.33818 
(M)C—C 1.5011.5030.0321.4791.52418 
O—C 1.4661.4590.0241.4521.48418 
Cr—C (6), (-)2.0122.0060.0291.9882.039538, 55
Mn—C see BOCWAR (1.848), MNXCMN (1.890), NPMCMN (1.950)      55
Co—C see PGECBC (1.912)       
Mo—C see BEBTUX (2.087)       
W—C (6), (-)2.1612.1610.0142.1482.1754 
Re—C see CMNCBR (2.098)       
Os—Csee BODGUW10 (1.981)       
Pt—C see CIPTMN (1.889), EOBCPT10 (1.920)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.10.1.1 Vinyls (σ-CRCR2)§41
C=C 1.3451.3440.0241.3331.35798 
Ti—C(8), (IV)2.2152.2390.0422.1712.2437 
Cr—C all MPEYCR102.0352.0330.0092.0272.0454 
Mn—C see BIZJEZ (1.985), CECCIW (2.009), MASBCM (2.027)       
Fe—C (5, 6), (II)1.9911.9970.0391.9542.03010 
Co—C (6), (-)1.9341.9320.0191.9141.9468 
Ni—C (4, 5), (-)1.8921.9000.0171.8741.9034 
Zr—C see CPPHZR (2.249, 2.265)       
Mo—C(7), (-)2.2042.2230.0492.1512.2475 
Ru—C see CNBRUB (2.073), CXFMPR (2.082), PCFMRU10 (2.034)       
Rh—C 2.0402.0600.0541.9862.0855 
Pd—C (4), (II)2.0002.0060.0241.9892.0111647
Hf—C see CPTPHF (2.190, 2.219)       
W—C see BEDGAS (2.202), COPMEZ (2.275), MCTCEW (2.194)       
Os—C see CIRNOG (2.052)       
Ir—C(5, 6), (-)2.0712.0730.0442.0362.1036 
Pt—C (4,5), (-)2.0242.0220.0371.9912.0581741
Au—C see BULPED (2.039, 2.045)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.10.1.2 Vinyls (η2-CRCR2)§ 
Cα—Cβ 1.4081.4070.0131.4181.4428 
Mo—Cα 1.9361.9370.0201.9171.9544 
—Cβ 2.2922.2930.0272.2652.3164 
W—Cα 1.9181.9070.0301.8981.9494 
—Cβ 2.2512.2490.0782.1812.3244 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.10.1.3 Vinyls (μ2-η1, η2-CRCR2)§39
Cα—Cβ 1.4081.4070.0221.3951.42143 
Mn1—Cα see BOWYOB (2.058, 2.053)       
Mn2—Cαsee BOWYOB (2.086, 2.102)       
—Cβ see BOWYOB (2.263, 2.263)       
Fel—Cα 1.9962.0040.0362.0002.0098 
Fe2—Cα 2.1022.0950.0392.0792.1118 
Fe2—Cβ 2.2192.1970.0462.1832.2608 
Co1—Cαsee BOCCOC (1.973, 1.968), BULYOW (1.981)       
Co2—Cαsee BOCCOC (2.009, 2.011), BULYOW (1.995)       
—Cβsee BOCCOC (2.132, 2.115), BULYOW (2.127)       
Mo1—Cαsee BEDDAP (2.151, 2.140), CAMKIK (2.141)       
Mo2—Cαsee BEDDAP (2.181, 2.181), CAMKIK (2.232)       
—Cβsee BEDDAP (2.301, 2.301), CAMKIK (2.446)       
Ru1—Cα 2.0792.0750.0432.0602.08913 
Ru2—Cα 2.2212.2270.0572.1912.26013 
—Cβ 2.2762.2760.0422.2472.28413 
Rh1—Cαsee BATNIT (2.045), FMPENR (2.025, 2.028)       
Rh2—Cαsee BATNIT (2.100), FMPENR (2.058, 2.102)       
—Cβsee BATNIT (2.222), FMPENR (2.139, 2.205)       
W1—Cα(6, 7), (0, II, IV): all2.1582.1450.0432.1282.2036 
W2—Cα(6), (IV): excluding 2.266, 2.1242.4122.4120.0342.3802.4454 
—Cβ(6), (II, IV): excluding 1 at 2.2202.4582.4700.0472.4102.5005 
Re1—Cαsee COTFAS (2.170, 2.098)       
Re2—Cαsee COTFAS (2.359, 2.255)       
—Cβsee COTFAS (2.352, 2.307)       
Os21Cαsee CHVINO (2.108), HPETOS (2.154), UCHXOS (2.170)       
Os2—Cαsee CHVINO (2.273), HPETOS (2.151), UCHXOS (2.188)       
—Cβsee CHVINO (2.362), HPETOS (2.300), UCHXOS (2.311)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.11.1.1 σ-Aryls (η1-Ar)§ 
Cl—C2 1.3961.3960.0211.3811.409398 
C2—C3 1.3931.3920.0221.3791.406398 
C3—C4 1.3781.3790.0251.3641.395399 
Ti—Csee PFPBTI (2.135), PSIBTI (2.161)       
V—C(4, 6), (II, III)2.1142.1150.0122.1022.1244 
Cr—C(5, 6), (II, III)2.0752.0720.0192.0612.0891038
Mn—C(6), (I)2.0642.0590.0212.0442.0836 
Fe—C(4, 6), (I, II)2.0312.0220.0621.9852.0656 
 (6), (I, II)2.0082.0210.0211.9742.0305 
Co—Csee DMDECO01 (1.995), ETPSCO10 (1.997), TOPFCO10 (1.931)       
Ni—C(4, 5), (II, III)1.9171.9290.0381.8931.94218 
Cu—Csee CODJIO (2.020)       
Mo—C(4, 5, 7), (0, II, IV): all2.1932.1760.0542.1642.1951138
 (4, 5), (II, IV)2.1722.1690.0162.1602.1879 
Ru—C(5, 6), (II)2.0922.1210.0572.0132.1367 
Rh—C(5, 6), (II, III)2.0112.0000.0261.9902.0379 
Pd—C(4, ), (II): all1.9811.9870.0321.9652.0022847
Lu—Csee CILCUV (2.425, 2.427, 2.455)       
Ta—C(5), (V)2.1992.1730.0732.1472.2764 
Re—Csee PHTPRE (2.024, 2.029)       
Os—C(6, ), (-)2.0902.0920.0322.0582.1204 
Ir—C(4–6, ), (I, III): all2.0702.0670.0382.0432.09217 
 (6), (III)2.0532.0490.0242.0372.07110 
Pt—C(4–6), (I, II, IV): all2.0492.0610.0462.0332.0793541
 (4), (I, II)2.0552.0620.0392.0432.07928 
Au—C(2–4, ), (I, III): all2.0592.0620.0242.0522.07322 
 (2, 3), (I)2.0532.0500.0092.0452.0625 
 (4), (III)2.0622.0680.0312.0552.08113 
Hg—C(2–4, ), (II): all2.0862.0880.0402.0542.12024 
 (2, 3), (II)2.0532.0570.0272.0402.07512 
 (), (-): all BIPHHG2.1202.1190.0142.1152.12612 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.12.1.1 Acyls [η1-C(O)R]§ 
C=O 1.2101.2090.0231.1951.21860 
Mn—Csee PNMNCP (2.012), PYRMNC (2.076)       
Fe—C(6), (II)1.9972.0040.0331.9672.02818 
Co—Csee BOBSUG (1.915), OXCOCP10 (2.055)       
Ni—C(4, 5), (II)1.8501.8700.0591.7881.8934 
Mo—Csee BOLCIO10 (2.049), MABUMO10 (2.168)       
Ru—Csee BEWMAR (2.091)       
Rh—C(5, 6), (III): all1.9951.9960.0311.9692.00610 
Pd—C(4), (II): all1.9821.9920.0291.9512.0024 
Re—C(6), (I)2.1902.1830.0272.1752.2147 
Os—Csee BUYMAJ (2.161)       
Ir—Csee NRBIRB (1.971), POIRID (2.067)       
Pt—C(4), (II)1.9912.0000.0251.9692.0087 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.12.1.2 Acyls [η2-C(O)R]§ (see also 5.25.1) 
C=O 1.2401.2380.0141.2271.24810 
Zr—Csee BOPSII (2.181, 2.186)       
Mo—C 2.0142.0200.0112.0032.0236 
W—Csee BUSYIX (2.030), COSSOS (2.000)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.1.1 Methyl (terminal CH3) 
Ti—Csee BASMOX (1.969), INDMTI (2.206)       
Cr—Csee CAMVER (2.168)       
Mn—C(6), (IV): all CAJHOK2.0952.1050.0302.0682.1244 
Fe—Csee BNTLFE (2.080), CEDMON (2.065), CMZTFE (2.077)      50
Co—C(6), (III)2.0142.0140.0231.9932.03216 
Ni—Csee BAPKEI (2.035), PEAMNI (2.023)      56
Zr—CIV, (4–6, 8)2.2922.2790.0492.2572.3468 
Nb—Csee CPSNBA (2.346), CPSNBB (2.327)      54
Mo—C(5–7), (II–IV, VI): all2.2542.2820.0652.1892.29615 
Ru—C(5, 6), (II)2.1792.1560.0452.1432.2265 
Rh—C(5, 6), (II, III)2.0922.1010.0272.0642.1134 
Hf—C(8), (IV)2.2752.2670.0492.2332.3254 
Ta—C(6, 7), (III, V)2.2172.2150.0352.1812.247754
W—C(4–6), (II, III, VI)2.1892.1870.0392.1662.21313 
Re—C(5, 6), (I, III)2.1732.1880.0512.1232.2018 
Ir—Csee BEJBEX (2.218), CODPIR10 (2.133)       
Pt—C(4–6), (II, IV): all2.0832.0770.0452.0472.1175841
 (4, 5), (II)2.1072.1150.0442.0692.13630 
 (6), (IV)2.0572.0560.0282.0382.07728 
Au—C(4), (III)2.0662.0450.0452.0302.1181857
Hg—C(2–4), (II)2.0722.0710.0262.0562.09229 
Th—Csee COSZOZ (2.567)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.2.1 Primary alkyls [CH2R, R = C(sp3)] 
C—C 1.5211.5280.0331.5121.54090 
Ti—Csee BILWIC (2.138, 2.152), BOYZOE (2.210)       
Mn—C(4, 6), (I, II)2.1762.1730.0242.1542.1995 
Fe—C(6), (II)2.0912.0820.0302.0712.1028 
Co—C(6), (II, III)2.0392.0370.0322.0182.06114 
Ni—Csee ACTPEN (1.970), BENIIB (1.973), DIPNIP (1.948)      56
Zn—Csee PMCZNE (1.964)       
Nb—Csee CPETNB (2.316), ONBCBU (2.322)      54
Mo—C(4–8), (II–IV, VI): all2.2502.2520.0612.2082.27212 
 (4–8), (III, IV, VI)2.2302.2340.0422.1952.26910 
Ru—C(4), (III): all CIBGEZ2.0362.0330.0102.0292.0456 
Rh—Csee CIDJEE (2.094), PBUDRI10 (2.098, 2.107)       
Pd—Csee BIHLOT01 (2.051), HIMPDA (2.009, 2.023)       
Ta—C(5, 7), (V)2.2252.2080.0562.1832.289654
W—Csee COPXIO (2.141, 2.126), DMPMPW10 (2.257)       
Re—Csee COMPRH (2.285), ETDYRE (2.296)       
Os—Csee BOTTAF (2.220, 2.219), BUYNEO (2.203)       
Pt—C(4–6), (II, IV)2.0622.0650.0312.0392.0851441
Hg—Csee CIRMAR (2.125)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.3.1 Primary alkyl [CH2R, R = C(sp2)] 
C—C 1.4771.4780.0281.4641.496108 
Ti—Csee CEYCOY (2.203, 2.204)       
Cr—Csee BELTUH (2.101)       
Mn—Csee ACPMNA (2.209), BUFLET (2.199), CABYUZ (2.127)       
Fe—C(5, 6), (0, II)2.1312.1330.0382.0982.1559 
Co—C(5, 6), (-)2.0612.0850.0612.0012.1095 
Ni—Csee IPRNIP (1.977)      56
Zn—Csee CLPDZN (2.030)       
Zr—C(8), (IV)2.3202.3060.0342.2982.3554 
Nb—C(8), (IV, V)2.2892.2910.0242.2712.3061454
Mo—C(4–6), (II, III, VI)2.2112.2140.0272.1872.2339 
Ru—Csee CALHIG (2.200)       
Rh—Csee CIHYOH (2.103)       
Pd—C(4, 5, ), (II, -)2.0502.0440.0422.0192.07120 
Hf—Csee CEYCUE (2.274, 2.284)       
Ta—Csee CBZYTA (2.304), CPBZTB (2.188, 2.233)      54
W—C(5–8), (II, III, V): all2.2382.1850.0902.1632.3289 
Re—Csee BUVSOA (2.203), BZHREC (2.284)       
Os—Csee BUYMAJ (2.217)       
Ir—Csee BIYJIC (2.127), CIYKAW (2.167), POIRID (2.133)       
Pt—C(4, 5), (II)2.0672.0810.0332.0322.089441
Hg—Csee CHGACA (2.107), DBEZHG (2.064)       
Th—Call CEKGEE2.5542.5550.0222.5352.5707 
U—C(6, 10), (IV)2.5092.5210.0392.4682.5394 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.4.1 Secondary alkyls [terminal CHR2, R = C(sp3)] 
C—C 1.5321.5340.0331.5101.55472 
Fe—Csee BULLFE (2.168), CAGKEA (2.060), MEDOFE10 (2.079)       
Co—C(6), (III)2.0862.0900.0282.0582.1114 
Ni—Csee CONBIQ (1.929)      56
Zr—Csee CALNUY (2.381)       
Ru—C(5, 6), (II)2.1452.1530.0322.1122.1714 
Rh—Csee HBUPRH (2.083)       
Pd—C(4, 5), (II)2.0352.0410.0362.0032.0519 
Ir—C(5, 6), (III)2.1072.1070.0352.0742.1417 
Pt—C(4, 5), (II)2.0782.0730.0382.0462.116441
Hg—Csee CHGALD (2.085)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.5.1 Secondary alkyls {CHR2, R2 ≠ [C(sp3)2]} 
C—CR = C(sp2)1.4741.4750.0231.4611.48582 
 R = C(sp3)1.5321.5270.0221.5181.54540 
Ti—Csee TCYPTI10 (2.332)       
Fe—C(5, 6), (-)2.1312.1380.0272.1102.15116 
Co—C(6), (-)2.0752.0860.0292.0522.0935 
Zr—Csee PDPMZR10 (2.379, 2.396)       
Mo—Csee BIRLIX (2.405)       
Ru—Csee BDMFRU (2.180), CTERUC (2.138)       
Rh—Csee BIGHAA (2.192), CASDIJ (2.154)       
Pd—C(4, 5), (II)2.0832.0920.0402.0522.10611 
Re—C(6), (I)2.3112.3350.0652.2432.3564 
Os—Csee BUYNEO (2.221), CINKAL (2.215), EYPCOS (2.185)       
Ir—Csee CAYGAK (2.420)       
Pt—C(4, 5), (II)2.1132.1200.0362.0822.141941
Au—Csee BAJZAN (2.146), CEPYIF (2.175)      57
Hg—Csee BAVMUG (2.122), TPHGDI10 (2.292)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.6.1 Tertiary alkyls (terminal CR3, R = any C) 
C—C 1.5011.5020.0451.4681.53484109
Fe—C(5, 6), (II)2.1272.1280.0272.0982.1536 
Co—Csee COJBOS (2.154)       
Zn—Csee COPLEY (2.050)       
Mo—Csee CYPRMO (2.414)       
Pd—C(4), (II)2.1472.1500.0402.1402.1748 
Pt—C(4), (II)2.1482.1390.0282.1332.162941
Au—Csee BENNOX (2.213), BUJXAF (2.197)      57

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.13.7.1 Trifluoromethyl (terminal CF3) 
C—F 1.3471.3430.0301.3291.35522 
Pt—C(4, 5), (II)2.0982.0870.0572.0562.1465 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.1 η2-Ethene (C2H4) 
C=C 1.3921.3900.0441.3631.41543 
Co—C(5), (I)2.0352.0330.0122.0252.0484 
Ni—C(3, 4), (0)1.9851.9780.0251.9701.98918 
Cu—C(3, 4), (I)2.0102.0110.0112.0012.019612
Nb—Csee CPETNB (2.278, 2.320)      54
Ru—C(6), (II)2.1982.2040.0222.1742.2154 
Rh—C(4, 5), (I)2.1292.1350.0332.0912.16012 
Ta—Csee NPNTAB (2.228, 2.285)      54
W—C(5, 6), (-)2.2052.1850.0432.1762.2468 
Ir—Csee CETPIR (2.124, 2.111)       
Pt—C(3, 4, ), (0, II)2.1722.1760.0422.1432.1932841, 58

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.2 η2-Alkenes (CH2CHR, R = any C)59
C=C 1.3831.3830.0331.3611.40444 
Fe—C(5), (0)2.0902.0880.0122.0792.102458, 60
Co—C(5), (I)2.0842.0850.0342.0522.1154 
Ni—C(4, 5), (II)2.0352.0390.0531.9842.0824 9, 58, 61
Cu—C(3, ), (I)2.0602.0610.0252.0462.080612
Mo—C(6), (0, II)2.2822.2710.0272.2652.3104 
Ru—C(5, 6), (-)2.1982.1900.0342.1712.2324 
Rh—C(4, 6), (I, -)2.1722.1640.0582.1182.21610 
 (4), (I)2.1502.1410.0402.1172.1948 
Pd—C(4, 5), (II)2.1892.1790.0402.1512.23312 
Ag—C(3–5), (I)2.5352.5420.0502.4862.5826 
W—C(6), (0): all2.3862.4100.0802.3022.4541030
 : short < 2.35 (trans to C=C)2.2992.2980.0102.2902.3084 
 : long > 2.40 (trans to CO)2.4432.4340.0362.4122.4846 
Ir—Csee COPNIR (2.179, 2.162)       
Pt—C(4), (II)2.1792.1730.0512.1392.2052241

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.3 η-Alkenes (CH2CR2, R = any C) 
C=C 1.3871.3960.0291.3541.4138 
Fe—C(5), (0)2.1242.1190.0652.0722.188660
Ru—Csee BOVLUT (2.168, 2.203)       
Pd—Csee CARJOU (2.187, 2.107)       
Ag—Call CIXYAJ2.4212.4190.0812.3452.4994 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.4 η2-Alkenes (CHRCHR, R = any C)62
C=C 1.3911.3890.0321.3721.407280 
V—Csee EFMCPV (2.213, 2.186)       
Cr—Csee MOBOCO10 (2.248, 2.300)       
Mn—Csee CPTOMN (2.193, 2.203)       
Fe—C(5, 6), (0, II): all2.1342.1430.0632.0792.18322 
 : R electron withdrawing2.0672.0720.0222.0412.0878 
 : R = alkyl2.1722.1690.0412.1442.19514 
Co—Call NBPCCO2.1382.1370.0052.1342.1444 
Ni—C(3–5), (0, II): all2.0572.0540.0502.0002.09517 9, 58, 61
 : R electron withdrawing1.9911.9970.0151.9792.0005 
 :1,5-cod2.0842.0890.0282.0522.10712 
Cu—C(3, 4, ), (I): all2.0792.0790.0332.0632.0892012
Mo—C(6), (0, II) : all2.3692.3470.0832.2982.44628 
 : trans to CO2.4682.4630.0392.4282.49910 
 : not trans to CO2.3142.3100.0342.2842.34618 
Ru—C: all2.2232.1960.0762.1722.2516463
 : nbd, 1,5-cod only2.1912.1870.0362.1672.20649 
Rh—C(4–6, ), (I–III): all2.1572.1430.0492.1232.188206 
 : nbd, 1,5-cod only2.1562.1430.0472.1222.189184 
Pd—C(4), (II)2.2142.2080.0372.1942.22130 
Ag—Csee BUZMUE (2.705, 2.611)       
W—C(6), (-)2.4302.4300.0332.4002.4576 
Re—Csee BAXLER (2.275)       
Os—C: all R electron withdrawing2.1672.1760.0332.1332.1934 
Ir—C(4–6, ), (I, III): all2.1702.1600.0612.1242.20094 
 : 1,5-cod only2.1632.1600.0512.1242.18676 
Pt—C(4, 5, ), (0, II): all2.2092.2230.0562.1732.2525241, 58
 : 1,5-cod only2.2302.2360.0392.1932.25440 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.5 η2-Alkenes (CHRCR2, R = any C) 
C=C 1.4111.4030.0251.3921.42712 
Mo—Csee OCTCMO10 (2.211, 2.227)       
Ru—Csee CXFMPR (2.171, 2.184)       
Rh—C(4, 5), (I)2.1302.1210.0232.1112.15514 
Ir—Call COTFEW2.1482.1500.0202.1302.1654 
Pt—Csee COTFPT (2.059, 2.072)      41, 58

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.6 η2-Alkenes (CR2CR2, R = any C) 
C=C 1.4361.4380.0441.4151.45415 
Fe—C: all2.1442.0850.1272.0482.2698 
 : excluding trans to CO2.0792.0580.0452.0452.1216 
Co—Csee EXPHCO (2.084, 2.134)       
Mo—Csee CPOMOA (2.231, 2.234)       
Rh—C(4, 5), (I)2.1752.1730.0252.1532.1994 
Pd—C(4), (II)2.2482.2580.0552.1912.2964 
Ag—Csee BUGGAL (2.472, 2.632)       
Ir—Csee IRCNIR (2.098, 2.130)       
Pt—C 2.1302.1280.0262.1062.156441, 58
Hg—Csee BODYEY (2.556, 2.577)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.14.7.1 η2-Allenes (R2CCCR2)§ 
Cα=Cβ(coordinated)1.4031.4030.0281.3751.4315 
Cβ=Cγ(free)1.3191.3210.0101.3111.3275 
Fe—Cαsee FPCYTP10 (1.982)       
—Cβsee FPCYTP10 (1.897)       
Rh—Cαsee MARHAA10 (2.177, 2.178)       
—Cβsee MARHAA10 (2.032, 2.027)       
Pd—Cαsee ALETPD (2.118)       
—Cβsee ALETPD (2.068)       
Pt—Cαsee MALLPT (2.107)      41
—Cβsee MALLPT (2.049)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.15.1.1 Alkynes (η2-C2R2, R = any C)64
C≡Call1.2851.2870.0301.2691.29973 
 2e donor1.2691.2710.0341.2421.28423 
 3e donor1.2851.2920.0241.2681.29915 
 4e donor1.3041.3090.0271.2801.32115 
V—Csee CPFVLV (2.076)       
Cr—Call PHACCS1.9601.9600.0091.9521.9696 
Mn—Csee HDYCMN (1.239)       
Co—Csee ACNCOB20 (1.977, 1.981), BETCUY10 (1.847, 1.856)       
Cu—C(3), (1): R = SiMe3, H2.0192.0200.0291.9942.043512
Nb—C(6, 8), (III): R = Ph2.0822.0540.0612.0412.148854
Mo—Cvarying electron donation (2–4e): all2.0782.0720.0502.0432.1434065
 2e donor2.1292.1310.0312.0992.14812 
 3e donor2.0712.0660.0332.0532.08212 
 4e donor2.0272.0350.0281.9972.04912 
Rh—C: R = Ph, CF32.0412.0450.0152.0302.0516 
Pd—Csee FMEACA10 (2.040, 2.053)       
Ta—C 2.0592.0640.0242.0322.079654
W—Cvarying electron donation (2–4e): all2.0602.0590.0362.0342.0833665
 2e donor2.0802.0760.0412.0592.10414 
 3e donor2.0662.0660.0162.0532.07812 
 4e donor2.0252.0220.0142.0132.03610 
Re—C 2.0432.0420.0222.0292.0636 
Ir—C 2.0832.0830.0412.0442.1224 
Pt—C 2.0252.0290.0162.0202.0371841

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.15.1.2 Alkynes (μ2-η2, η2′-C2R2)§64
C≡C 1.3531.3550.0311.3371.36529 
Co—C 1.9541.9400.0331.9301.96647 
Ni—Call FLCPNI1.9101.9090.0111.9011.921461
Mo—C 2.1712.1780.0502.1372.19932 
Rh—Call CFBYRH2.0542.0560.0292.0262.0814 
Ta—Csee ACTHTA (2.217, 2.418)       
W—Call: (show twisting from C2vC2)2.1222.0990.1022.0502.21412 
 excluding CAMLAD2.1172.0990.0592.0862.1588 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.15.1.3 Alkynes (μ2-η1, η1′-C2R2)§64
C≡C 1.3151.3160.0241.3011.34014 
Co—Csee CAHHAU (2.066)       
Ru—C 2.0842.0910.0162.0682.0944 
Rh—C 2.0212.0010.0411.9922.0646 
Ir—C 2.1122.1090.0412.0822.1568 
Pt—C 2.0592.0560.0092.0512.068541

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.16.1 η3-Allyls (R2C.CR.CR2)§ 
C1—C2 1.4041.4040.0351.3881.421375 
V—C1all ALCPPV2.3492.3520.0132.3422.3576 
—C2(2.222, 2.228, 2.245)       
Cr—C1see CAMWOC (2.171, 2.247)       
—C2(2.193)       
Mn—C1(6), (I)2.2232.2270.0182.2052.2338 
—C2 2.1202.1200.0042.1162.1244 
Fe—C1(5, 6), (0–II)2.1552.1550.0442.1352.1817060
—C2 2.0682.0700.0332.0482.09236 
Co—C1 2.0822.0830.0292.0542.11217 
—C2 2.0002.0070.0211.9852.0159 
Ni—C1(4, 5), (-)2.0442.0310.0572.0052.0753466
—C2 1.9621.9670.0401.9371.99517 
Zr—C1(7), (II)2.4722.4690.0282.4442.4988 
—C2 2.4702.4760.0192.4502.4854 
Mo—C1(6, 7), (-): most (7), (II)2.3532.3520.0572.3212.37573 
—C2 2.2442.2340.0482.2142.27437 
Ru—C1(5, 6), (-): most (6), (II)2.2542.2470.0582.2092.29327 
—C2 2.1682.1740.0412.1302.19714 
Rh—C1(4–6), (I, III)2.1912.1930.0482.1512.23324 
—C2 2.1482.1380.0412.1222.15912 
Pd—C1: most (4), (II)2.1422.1330.0412.1152.17262 
—C2 2.1182.1160.0342.1002.14331 
W—C1(7), (II)2.3032.3030.0532.2562.33916 
—C2 2.2402.2290.0612.1822.2938 
Ir—C1(5, 6), (I, III): all2.2122.1880.0482.1752.2688 
—C2 2.1682.1650.0592.1132.2254 
—C1(5), (I)2.1742.1760.0062.1672.1794 
—C2(2.100, 2.152)       
—C1(6), (III)2.2492.2600.0392.2082.2794 
—C2(2.241, 2.178)       
Pt—C1(4), (II)2.1942.1910.0442.1592.2421041
—C2 2.1702.1840.0342.1382.1945 
U—C1(7, 9), (IV)2.6702.6630.0382.6402.70110 
—C2 2.7482.7810.0702.6742.8065 

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.17.1 η4-Cyclobutadiene (C4H4) 
C—C 1.4231.4340.0351.4091.44116 
Fe—C 2.0272.0310.0262.0202.03912 
—centroid(1.759, 1.757, 1.763)       
Co—C 1.9901.9740.0341.9652.0246 
—centroid(1.682, 1.748)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.17.2 η4-Cyclobutadienes (C4R4, R4 ≠ H4) 
C—C 1.4621.4640.0191.4551.472136 
Mn—Call BUKGET2.1072.1090.0192.0882.1244 
—centroid(1.837)       
Fe—C(5), (0)2.0442.0390.0252.0242.0661250
—centroid(1.760, 1.766, 1.779)       
Co—C(5), (I)1.9891.9870.0261.9752.00351 
—centroid 1.7041.6940.0371.6891.70613 
Ni—C(4, 5), most (II)2.0272.0250.0362.0012.0601667
—centroid 1.7421.7400.0181.7271.7614 
Mo—C(6), (0, I)2.2802.2700.0412.2492.29916 
—centroid 2.0322.0330.0361.9982.0654 
—C(6), (0)2.3082.2980.0402.2762.3388 
—centroid(2.060, 2.066)       
—C(6), (I)2.2532.2520.0182.2402.2698 
—centroid(1.995, 2.006)       
Ru—C(5, 6), (0, II)2.2242.1840.0862.1682.3128 
—centroid(2.006, 1.926)       
—C(5), (0): all COCLEL2.2612.2560.1162.1592.3684 
—C(6), (II): all CIMVID2.1882.1840.0152.1762.2044 
Rh—C(5), (I)2.1142.1050.0252.1022.1208 
—centroid(1.850, 1.829)       
Pd—C(4, 5), (II)2.1482.1350.0652.1062.16016 
—centroid 1.8871.8730.0421.8571.9324 
—C(5), (II)2.1302.1350.0272.1062.14512 
Pt—Call CBFPPT102.2192.2140.0962.1292.3144 
—centroid(1.963)       

BondSubstructure (coordination number, oxidation state, comment)dmσqlqunNote
3.17.3 η4-1,3-Butadienes (R2C.CR.CR.CR2)§68
C1—C2 1.4201.4200.0211.4091.433213 
C2—C2 1.4051.4040.0231.3921.416108 
Cr—C1 2.3322.3490.0462.2772.3706 
—C2 2.1472.1340.0432.1102.2006 
Mn—C1(5), (0)2.1342.1350.0072.1282.1418 
—C2 2.0802.0710.0252.0662.1068 
Fe—C1 2.1302.1280.0292.1112.14811360
—C2 2.0592.0580.0182.0502.068113 
Co—C1(5, 6), (0, I)2.0892.102