Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-dinitrobenzoic acid
Pawledzio, Sylwia; Trzybiński, Damian; Woźniak, Krzysztof; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009896

data_2021730
_publ_section_title
;
 Crystal structure and energetic features of the cocrystal of
 carbamazepine with 3,5-dinitrobenzoic acid
;
_journal_coeditor_code           YF3179
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009896
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C15 H12 N2 O, C7 H4 N2 O6'
_chemical_formula_moiety         'C15 H12 N2 O, C7 H4 N2 O6'
_chemical_formula_sum            'C22 H16 N4 O7'
_chemical_formula_weight         448.39
_chemical_name_common
;
Carbamazepine--3,5-dinitrobenzoic acid (1/1)
;
_chemical_name_systematic
'5<i>H</i>-Dibenzo[<i>b</i>,<i>f</i>]azepine-5-carboxamide--3,5-dinitrobenzoic acid (1/1)'
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 96.456(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7545(3)
_cell_length_b                   6.47168(18)
_cell_length_c                   30.0313(9)
_cell_measurement_reflns_used    13769
_cell_measurement_temperature    294.76(10)
_cell_measurement_theta_max      32.1300
_cell_measurement_theta_min      2.5230
_cell_volume                     2076.91(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009), <i>PLATON</i> (Spek,
2009) and
<i>CrystalExplorer17</i> (Turner <i>et al.</i>, 2017)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294.76(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0013
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37711
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.346
_diffrn_reflns_theta_min         3.150
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       ' '
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.5019
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.1165
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.8471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                5960
_reflns_number_total             7052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3179sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2076.92(11)
_cod_database_code               2021730
_cod_database_fobs_code          2021730
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.987