Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing
Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619007649

data_2108445
_publ_section_title
;
 Structural variety of clofaziminium salts: effect of the counter-ion on
 clofaziminium conformation and crystal packing
;
_journal_coeditor_code           AW5025
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619007649
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety
; 
C27 H23 Cl2 N4 + , C7 H5 O4 - , C1 H4 O
;
_chemical_formula_sum            'C35 H32 Cl2 N4 O5'
_chemical_formula_weight         659.54
_chemical_name_common
;
clofaziminium 2,4-dihydroxybenzoate methanol solvate
;
_chemical_name_systematic
;
N-[10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]
-2,10-dihydrophenazin-2-ylidene]propan-2-aminium
 methanol 2,4-dihydroxybenzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_cell_length_b                   12.5322(5)
_cell_length_c                   15.3641(5)
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      3.0300
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_computing_cell_refinement
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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_diffrn_measurement_device_type  'Xcalibur Ruby Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_max         67.001
_diffrn_reflns_theta_min         3.053
_diffrn_source                   'fine-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics, implemented in 
SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Metallic dark red'
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_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         5692
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.2274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4965
_reflns_number_total             5692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aw5025sup1.cif
_cod_data_source_block           lb0214_CLZ-24DHBA
_cod_original_cell_volume        1612.41(12)
_cod_database_code               2108445
_cod_database_fobs_code          2108445
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              44656
_shelx_hkl_checksum              20432