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_2108442
_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 + , C4 H5 O4 -'
_chemical_formula_sum            'C31 H28 Cl2 N4 O4'
_chemical_formula_weight         591.47
_chemical_name_common            'Clofaziminium hydrogen succinate'
_chemical_name_systematic
;
N-[10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin
-2-ylidene]propan-2-aminium 3-carboxypropanoate
;
_space_group_crystal_system      triclinic
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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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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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)
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          0.568
_exptl_crystal_size_mid          0.419
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_refine_diff_density_rms         0.033
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.2632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
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_reflns_number_total             5090
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           lb_CLZ-SA
_cod_original_cell_volume        1443.57(15)
_cod_database_code               2108442
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.862
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_shelx_hkl_checksum              22622
_cod_database_fobs_code 2108442