Polymorphism in Carbamazepine Cocrystals.
Porter, 3rd, William W; Elie, Sophia C.; Matzger, Adam J.; Crystal growth & design 8 (2008) 14–16; doi:10.1021/cg701022e

data_4503359
_publ_section_title
;
 Polymorphism in Carbamazepine Cocrystals.
;
_journal_issue                   1
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              14
_journal_page_last               16
_journal_paper_doi               10.1021/cg701022e
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C15 H12 N2 O, C7 H5 N O3 S'
_chemical_formula_sum            'C22 H17 N3 O4 S'
_chemical_formula_weight         419.45
_chemical_name_common            'CBZ-SAC II'
_chemical_name_systematic
; 
Carbamazepine Saccharin cocrystal Form II
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.026(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.7188(10)
_cell_length_b                   6.8367(2)
_cell_length_c                   16.1114(5)
_cell_measurement_reflns_used    9029
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      6.6
_cell_volume                     3895.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku RAXIS-SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16607
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         6.60
_diffrn_standards_number         16607
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+3.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                2303
_reflns_number_total             3324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701022e-file002.cif
_cod_data_source_block           CBZSACII
_cod_original_cell_volume        3895.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4503359