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Stereochemical constraints as observational equations
International Tables for Crystallography (2006). Vol. C, Section 8.3.2.1, pp. 698-701 [ doi:10.1107/97809553602060000611 ]
... vector v making an angle with the direction of bond j is (Konnert & Hendrickson, 1980) where is the normal distance for that type ... torsion angles, handedness around chiral centres, and noncrystallographic symmetry (Hendrickson & Konnert, 1980; Jack & Levitt, 1978; Hendrickson, 1985). Contacts between ...
[more results from section 8.3.2 in volume C]
Direct application of constraints
International Tables for Crystallography (2006). Vol. C, Section 8.3.1.2, pp. 693-698 [ doi:10.1107/97809553602060000611 ]
... and p is the total number of atoms of species j per unit cell. For a given crystal structure and composition ... function in a rectilinear coordinate system. For neutron diffraction, where H atoms have major scattering power, the effect may be large ... be re-evaluated in each iteration. References Cruickshank, D. W. J. (1961). Coordinate errors due to rotational oscillations of ...
[more results from section 8.3.1 in volume C]
Constraints and restraints in refinement
International Tables for Crystallography (2006). Vol. C, ch. 8.3, pp. 694-701 [ doi:10.1107/97809553602060000611 ]
... and p is the total number of atoms of species j per unit cell. For a given crystal structure and composition ... function in a rectilinear coordinate system. For neutron diffraction, where H atoms have major scattering power, the effect may be large ... vector v making an angle with the direction of bond j is (Konnert & Hendrickson, 1980) where is the normal distance ...
International Tables for Crystallography (2006). Vol. C, Section 8.3.2.1, pp. 698-701 [ doi:10.1107/97809553602060000611 ]
... vector v making an angle with the direction of bond j is (Konnert & Hendrickson, 1980) where is the normal distance for that type ... torsion angles, handedness around chiral centres, and noncrystallographic symmetry (Hendrickson & Konnert, 1980; Jack & Levitt, 1978; Hendrickson, 1985). Contacts between ...
[more results from section 8.3.2 in volume C]
Direct application of constraints
International Tables for Crystallography (2006). Vol. C, Section 8.3.1.2, pp. 693-698 [ doi:10.1107/97809553602060000611 ]
... and p is the total number of atoms of species j per unit cell. For a given crystal structure and composition ... function in a rectilinear coordinate system. For neutron diffraction, where H atoms have major scattering power, the effect may be large ... be re-evaluated in each iteration. References Cruickshank, D. W. J. (1961). Coordinate errors due to rotational oscillations of ...
[more results from section 8.3.1 in volume C]
Constraints and restraints in refinement
International Tables for Crystallography (2006). Vol. C, ch. 8.3, pp. 694-701 [ doi:10.1107/97809553602060000611 ]
... and p is the total number of atoms of species j per unit cell. For a given crystal structure and composition ... function in a rectilinear coordinate system. For neutron diffraction, where H atoms have major scattering power, the effect may be large ... vector v making an angle with the direction of bond j is (Konnert & Hendrickson, 1980) where is the normal distance ...
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