Core dictionary (coreCIF) version 2.3.1
Category ATOM_SITE
Name:'_atom_site_[]'
Definition:
Data items in the ATOM_SITE category record details about the atom sites in a crystal structure, such as the positional coordinates, atomic displacement parameters, and magnetic moments and directions.Examples:
Example 1 - based on data set TOZ of Willis, Beckwith & Tozer
[Acta Cryst. (1991), C47, 2276-2277].
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .4154(4) .5699(1) .3026(0) .060(1) Uani ? ?
C2 .5630(5) .5087(2) .3246(1) .060(2) Uani ? ?
C3 .5350(5) .4920(2) .3997(1) .048(1) Uani ? ?
N4 .3570(3) .5558(1) .4167(0) .039(1) Uani ? ?
C5 .3000(5) .6122(2) .3581(1) .045(1) Uani ? ?
O21 .6958(5) .4738(2) .2874(1) .090(2) Uani ? ?
C31 .4869(6) .3929(2) .4143(2) .059(2) Uani ? ?
# - - - - data truncated for brevity - - - -
H321C .04(1) .318(3) .320(2) .14000 Uiso ? ?
H322A .25(1) .272(4) .475(3) .19000 Uiso ? ?
H322B .34976 .22118 .40954 .19000 Uiso calc C322
H322C .08(1) .234(4) .397(3) .19000 Uiso ? ?
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Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
[Acta Cryst. (1991), C47, 2276-2277].
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
_atom_site_aniso_type_symbol
O1 .071(1) .076(1) .0342(9) .008(1) .0051(9) -.0030(9) O
C2 .060(2) .072(2) .047(1) .002(2) .013(1) -.009(1) C
C3 .038(1) .060(2) .044(1) .007(1) .001(1) -.005(1) C
N4 .037(1) .048(1) .0325(9) .0025(9) .0011(9) -.0011(9) N
C5 .043(1) .060(1) .032(1) .001(1) -.001(1) .001(1) C
# - - - - data truncated for brevity - - - -
O21 .094(2) .109(2) .068(1) .023(2) .038(1) -.010(1) O
C51 .048(2) .059(2) .049(1) .002(1) -.000(1) .007(1) C
C511 .048(2) .071(2) .097(3) -.008(2) -.003(2) .010(2) C
C512 .078(2) .083(2) .075(2) .009(2) -.005(2) .033(2) C
C513 .074(2) .055(2) .075(2) .004(2) .001(2) -.010(2) C
# - - - - data truncated for brevity - - - -
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Example 3 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
bin Shawkataly [Acta Cryst. (1996), C52, 951-953].
loop_
_atom_site_label
_atom_site_chemical_conn_number
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 1 0.74799(9) -0.12482(11) 0.27574(9) 0.0742(3)
S2 2 1.08535(10) 0.16131(9) 0.34061(9) 0.0741(3)
N1 3 1.0650(2) -0.1390(2) 0.2918(2) 0.0500(5)
C1 4 0.9619(3) -0.0522(3) 0.3009(2) 0.0509(6)
# - - - - data truncated for brevity - - - -
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Example 4 - hypothetical example to illustrate the description of a
disordered methyl group.
loop_
_atom_site_label # *_assembly 'M' is a disordered methyl
_atom_site_occupancy # with configurations 'A' and 'B':
_atom_site_disorder_assembly #
_atom_site_disorder_group # H11B H11A H13B
# . | .
C1 1 . . # . | .
H11A .5 M A # . | .
H12A .5 M A # C1 --------C2---
H13A .5 M A # / . \
H11B .5 M B # / . \
H12B .5 M B # / . \
H13B .5 M B # H12A H12B H13A
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Type: null
Category: category_overview
