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_2108446
_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 + , 0.5C8 H4 O4 2- , 0.5C8 H6 O4 
;
_chemical_formula_sum            'C35 H28 Cl2 N4 O4'
_chemical_formula_weight         639.51
_chemical_name_common
;
bis-clofaziminium terephthalate terephthalic acid
;
_chemical_name_systematic
;
N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]
-2,10-dihydrophenazin-2-ylidene]propan-2-aminium 
benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate
;
_space_group_crystal_system      triclinic
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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_source                   'fine-focus sealed X-ray tube'
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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          0.571
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.260
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_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0519P)^2^+0.3325P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             11543
_reflns_threshold_expression     I>2\s(I)
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