The crystal structures of three clozapinium salts: different molecular configurations, and supramolecular assembly in one, two and three dimensions
Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, Hemmige S.; Kavitha, Channappa N.; Glidewell, Christopher; Acta Crystallographica Section E 71 (2015) 406–413; doi:10.1107/S205698901500554X

data_2240526
_publ_section_title
;
 The crystal structures of three clozapinium salts: different molecular
 configurations, and supramolecular assembly in one, two and three
 dimensions
;
_journal_coeditor_code           HB7383
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              406
_journal_page_last               413
_journal_paper_doi               10.1107/S205698901500554X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H20 Cl N4 +, C7 H3 N2 O6 -, C2 H6 O S'
_chemical_formula_moiety         'C18 H20 Cl N4 +, C7 H3 N2 O6 -, C2 H6 O S'
_chemical_formula_sum            'C27 H29 Cl N6 O7 S'
_chemical_formula_weight         617.07
_chemical_name_systematic
;
Clozapinium 3,5-dinitrobenzoate dimethyl sulfoxide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.8097(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3593(2)
_cell_length_b                   15.7685(2)
_cell_length_c                   11.8679(2)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.331
_cell_measurement_theta_min      4.019
_cell_volume                     2872.89(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisRed (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19784
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.331
_diffrn_reflns_theta_min         4.019
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.971
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+2.7986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                4623
_reflns_number_total             5527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7383sup1.cif
_cod_data_source_block           I
_cod_database_code               2240526
_cod_database_fobs_code          2240526
_shelx_estimated_absorpt_t_min   0.581
_shelx_estimated_absorpt_t_max   0.678
_shelx_hkl_checksum              24921
_shelx_res_checksum              56906
_shelxl_version_number           2.014