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_2104271
_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 H15 N2 O3, Cl'
_chemical_formula_sum            'C6 H15 Cl N2 O3'
_chemical_formula_weight         198.65
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.
_cell_length_a                   5.43150(10)
_cell_length_b                   9.80190(10)
_cell_length_c                   17.3505(2)
_cell_measurement_reflns_used    38562
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.89
_cell_measurement_theta_min      2.433
_cell_volume                     923.72(2)
_computing_cell_refinement       'Bruker AXS APEX2 2006'
_computing_data_collection       'Bruker AXS APEX2, 2006'
_computing_data_reduction        'Bruker AXS APEX2 2006'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4750
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            232425
_diffrn_reflns_theta_full        39.7
_diffrn_reflns_theta_max         39.96
_diffrn_reflns_theta_min         1
_exptl_absorpt_coefficient_mu    0.39
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS (Version 05/2007), G. S. Sheldrick, 2007
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.9004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0308
_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         0.0337
_reflns_number_gt                9078
_reflns_number_total             10455
_reflns_threshold_expression     F>3u(F)
_cod_data_source_file            ws5058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2104271
_cod_database_fobs_code          2104271