Improvement of anisotropic displacement parameters from invariom-model refinements for three <small>L</small>-hydroxylysine structures
Dittrich, B.; McKinnon, J. J.; Warren, J. E.; Acta Crystallographica Section B 64 (2008) 750–759; doi:10.1107/S0108768108032163

data_2104273
_publ_section_title
;
 Improvement of anisotropic displacement parameters from invariom-model
 refinements for three <small>L</small>-hydroxylysine structures
;
_journal_coeditor_code           WS5058
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              750
_journal_page_last               759
_journal_paper_doi               10.1107/S0108768108032163
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C6 H16 N2 O3, H2 O, 2(Cl)'
_chemical_formula_sum            'C6 H18 Cl2 N2 O4'
_chemical_formula_weight         253.12
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
and XD routine XDCIF
;
_cell_angle_alpha                79.382(4)
_cell_angle_beta                 73.191(5)
_cell_angle_gamma                69.544(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4491(3)
_cell_length_b                   7.3962(4)
_cell_length_c                   8.1337(4)
_cell_measurement_reflns_used    34253
_cell_measurement_temperature    100
_cell_measurement_theta_max      51.42
_cell_measurement_theta_min      2.6214
_cell_volume                     292.75(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.90
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45855
_diffrn_reflns_theta_full        51.00
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.6214
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4364
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             134.00
_exptl_crystal_size_max          0.4406
_exptl_crystal_size_mid          0.4015
_exptl_crystal_size_min          0.1833
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.231
_refine_ls_abs_structure_details '(Dittrich <i>et al.</i>, 2006c)'
_refine_ls_abs_structure_Flack   -0.030(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.7268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         10693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0194
_reflns_number_gt                10693
_reflns_number_total             12708
_reflns_threshold_expression     F>3u(F)
_cod_data_source_file            ws5058.cif
_cod_data_source_block           III
_cod_database_code               2104273
_cod_database_fobs_code          2104273