Polymorphism in cocrystals of metronidazole benzoate
Saraiva Costa, Wendell; Santiago de Oliveira, Yara; Ayala, Alejandro Pedro; CrystEngComm 25 (2023) 4716–4728; doi:10.1039/D3CE00103B

data_7247128
_publ_section_title
;
 Polymorphism in cocrystals of metronidazole benzoate
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4716
_journal_page_last               4728
_journal_paper_doi               10.1039/D3CE00103B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C13 H13 N3 O4, C2 H2 O2'
_chemical_formula_sum            'C15 H15 N3 O6'
_chemical_formula_weight         333.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2023-04-30 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2928(5)
_cell_length_b                   17.0257(9)
_cell_length_c                   25.6078(16)
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.39
_cell_volume                     3179.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.2007 before and 0.0997 after correction. The Ratio of minimum to maximum transmission is 0.7191. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0698P)^2^+1.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1673
_reflns_number_total             3511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00103b2.cif
_cod_data_source_block           BZMDFMA-II
_cod_depositor_comments
'Adding full bibliography for 7247127--7247128.cif.'
_cod_database_code               7247128
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.111) H2A(0.07) H9(0.076) H2(0.081) H13(0.087) H10(0.087)
 H11(0.091) H5A(0.084) H5B(0.084) H6A(0.09) H6B(0.09) H12(0.096) H4A(0.121)
 H4B(0.121) H4C(0.121)
 Fixed X: H1A(0.505238) H2A(0.344905) H9(0.786862) H2(0.444577) H13(0.883611)
 H10(0.692373) H11(0.690708) H5A(1.093767) H5B(1.032103) H6A(0.853239)
 H6B(1.062678) H12(0.79085) H4A(0.974383) H4B(0.881157) H4C(1.041517)
 Fixed Y: H1A(0.797676) H2A(0.976966) H9(0.809417) H2(0.623112) H13(0.760416)
 H10(0.933416) H11(0.970386) H5A(0.64046) H5B(0.552663) H6A(0.566016)
 H6B(0.580584) H12(0.885038) H4A(0.775718) H4B(0.815585) H4C(0.755522)
 Fixed Z: H1A(0.539093) H2A(0.526576) H9(0.698665) H2(0.553112) H13(0.84897)
 H10(0.721916) H11(0.80853) H5A(0.625845) H5B(0.620134) H6A(0.696648)
 H6B(0.708125) H12(0.871565) H4A(0.622622) H4B(0.574246) H4C(0.566037)
;
_shelx_res_checksum              22402
_olex2_submission_special_instructions 'No special instructions were received'