Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment
Poulain, Agnieszka; Kubicki, Maciej; Lecomte, Claude; Acta Crystallographica Section B 70 (2014) 973–982; doi:10.1107/S2052520614021325

data_2105986
_publ_section_title
;
 Isomorphism and solid solution as shown by an accurate high-resolution
 diffraction experiment
;
_journal_coeditor_code           GW5032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              973
_journal_page_last               982
_journal_paper_doi               10.1107/S2052520614021325
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C10.98 H7 Br0.02 Cl N3.98 O2'
_chemical_formula_sum            'C10.98 H7 Br0.02 Cl N3.98 O2'
_chemical_formula_weight         263.933
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro
_cell_angle_alpha                90.00
_cell_angle_beta                 105.428(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3618(2)
_cell_length_b                   9.6497(2)
_cell_length_c                   12.9909(2)
_cell_measurement_reflns_used    29906
_cell_measurement_temperature    100
_cell_measurement_theta_max      53.1590
_cell_measurement_theta_min      3.0844
_cell_volume                     1131.29(4)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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_sigmaI/netI    0.02578
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            104943
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         53.31
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.4 (release 09-12-2010 CrysAlis171 .NET)
(compiled Dec  9 2010,10:47:41)
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            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             537.8
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10032
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      2.339
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0217
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                10015
_reflns_number_total             10032
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            gw5032sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2105986