New cocrystals of heterocyclic drugs: structural, antileishmanial, larvicidal and urease inhibition studies.
Murtaza, Ghulam; Khan, Majid; Farooq, Saba; Choudhary, M. Iqbal; Yousuf, Sammer; Acta crystallographica. Section C, Structural chemistry 79 (2023) 237–248; doi:10.1107/S2053229623003753

data_2312148
_publ_section_title
;
 New cocrystals of heterocyclic drugs: structural, antileishmanial,
 larvicidal and urease inhibition studies.
;
_journal_coeditor_code           EF3042
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              237
_journal_page_last               248
_journal_paper_doi               10.1107/S2053229623003753
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'C15 H12 N2 O1, C7 H5 Cl O3'
_chemical_formula_sum            'C22 H17 Cl N2 O4'
_chemical_formula_weight         408.83
_chemical_name_common
;
Carbamazepine--5-chlorosalicylic acid (1/1)
;
_chemical_name_systematic
;2-Azatricyclo[9.4.0.0^3,8^]pentadeca-
1(11),3,5,7,9,12,14-heptaene-2-carboxamide; 5-chloro-2-hydroxybenzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.826(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1567(3)
_cell_length_b                   21.1373(10)
_cell_length_c                   17.8054(9)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.25
_cell_volume                     1938.41(18)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      285(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24609
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.248
_diffrn_source                   Cu
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.343
_refine_ls_extinction_coef       0.0150(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0554P)^2^+0.7152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2994
_reflns_number_total             3545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3042sup1.cif
_cod_data_source_block           CBZ5SA
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312148
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.907
_shelx_hkl_checksum              62968
_shelx_res_checksum              24931
_cod_database_fobs_code 2312148