Influence of Coformer Stoichiometric Ratio on Pharmaceutical Cocrystal Dissolution: Three Cocrystals of Carbamazepine/4-Aminobenzoic Acid.
Li, Zi; Matzger, Adam J.; Molecular pharmaceutics 13 (2016) 990–995; doi:10.1021/acs.molpharmaceut.5b00843

data_1542360
_publ_section_title
;
 Influence of Coformer Stoichiometric Ratio on Pharmaceutical Cocrystal
 Dissolution: Three Cocrystals of Carbamazepine/4-Aminobenzoic Acid.
;
_journal_issue                   3
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              990
_journal_page_last               995
_journal_paper_doi               10.1021/acs.molpharmaceut.5b00843
_journal_volume                  13
_journal_year                    2016
_chemical_formula_moiety         'c14 H12 N2 O, 0.25(C7 H7 N O2)'
_chemical_formula_sum            'C16.75 H13.75 N2.25 O1.5'
_chemical_formula_weight         270.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.583(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3857(6)
_cell_length_b                   5.10210(10)
_cell_length_c                   26.5935(19)
_cell_measurement_reflns_used    15040
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.30
_cell_volume                     2752.9(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39336
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.217
_diffrn_reflns_theta_min         4.358
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.727
_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    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.767
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.699
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1624
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+9.1150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4071
_refine_ls_wR_factor_ref         0.4235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1932
_reflns_number_total             2509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mp5b00843_si_002.cif
_cod_data_source_block           CBZ_PABA_4to1
_cod_depositor_comments          'Adding full bibliography for 1542360.cif.'
_cod_original_formula_sum        'C16.75 H13.75 N2.25 O1.50'
_cod_database_code               1542360
_shelxl_version_number           2014/6
_shelx_res_checksum              95297
_shelx_hkl_checksum              84170