Clofazimine Mesylate: A High Solubility Stable Salt
Bolla, Geetha; Nangia, Ashwini; Crystal Growth & Design 12 (2012) 6250–; doi:10.1021/cg301463z

data_4507127
_publ_section_title
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 Clofazimine Mesylate: A High Solubility Stable Salt
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_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6250
_journal_paper_doi               10.1021/cg301463z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C31 H26 Cl2 N4 O4'
_chemical_formula_weight         589.46
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.413(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2549(19)
_cell_length_b                   20.816(3)
_cell_length_c                   12.519(2)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3131
_cell_measurement_theta_min      2.6948
_cell_volume                     2853.0(8)
_computing_cell_refinement
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
 (compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
 (compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
 (compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
 1 omega 48.00 90.00 1.0000 80.0000
 omega____ theta____ kappa____ phi______ frames
 - 18.5441 179.0000 30.0000 42
 2 omega 39.00 91.00 1.0000 80.0000
 omega____ theta____ kappa____ phi______ frames
 - 18.5441 179.0000 90.0000 52
 3 omega -44.00 63.00 1.0000 80.0000
 omega____ theta____ kappa____ phi______ frames
 - 18.5441 -19.0000 30.0000 107
 4 omega -37.00 -5.00 1.0000 80.0000
 omega____ theta____ kappa____ phi______ frames
 - -18.7003 -77.0000 60.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0044768
_diffrn_orient_matrix_UB_12      0.018812
_diffrn_orient_matrix_UB_13      -0.0480209
_diffrn_orient_matrix_UB_21      0.0344552
_diffrn_orient_matrix_UB_22      0.0247179
_diffrn_orient_matrix_UB_23      0.0320431
_diffrn_orient_matrix_UB_31      0.0546932
_diffrn_orient_matrix_UB_32      -0.013956
_diffrn_orient_matrix_UB_33      -0.008048
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1697
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10779
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
 (compiled Jan 5 2010,16:28:46)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                1924
_reflns_number_total             4855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301463z_si_003.cif
_cod_data_source_block           CFZ-MLE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        2852.9(8)
_cod_database_code               4507127