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_2108441
_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 H3 O4 -'
_chemical_formula_sum            'C31 H26 Cl2 N4 O4'
_chemical_formula_weight         589.46
_chemical_name_common            'clofaziminium hydrogen fumarate'
_chemical_name_systematic
;
N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin-
2-ylidene]propan-2-aminium (2E)-3-carboxyprop-2-enoate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
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'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
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'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
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_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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          0.572
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.036
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_refine_ls_number_restraints     0
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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^)+(0.0701P)^2^+1.5073P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           lb0211_CLZ-FA
_cod_original_cell_volume        2806.65(6)
_cod_database_code               2108441
_cod_database_fobs_code          2108441
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.336
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              80312
_shelx_hkl_checksum              38703