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_7247127
_publ_section_title
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 Polymorphism in cocrystals of metronidazole benzoate
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_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, C7 H6 O3'
_chemical_formula_sum            'C20 H19 N3 O7'
_chemical_formula_weight         413.38
_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'
_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)
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_audit_update_record
;
2019-01-22 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.131(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.645(3)
_cell_length_b                   21.957(8)
_cell_length_c                   8.674(3)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.53
_cell_volume                     2027.0(12)
_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      295.85
_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 APEX-II CCD'
_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  0.1226
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16752
_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         26.017
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1400 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.9139. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1728
_reflns_number_total             3980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00103b2.cif
_cod_data_source_block           BZMDSLC-II
_cod_depositor_comments
'Adding full bibliography for 7247127--7247128.cif.'
_cod_database_code               7247127
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.971
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.124) H3A(0.141) H5A(0.07) H5B(0.07) H6A(0.074) H6B(0.074)
 H2(0.074) H9(0.083) H13(0.092) H4A(0.116) H4B(0.116) H4C(0.116) H10(0.11)
 H7A(0.105) H12(0.12) H4AA(0.121) H11(0.119) H5AA(0.15) H6AA(0.142)
 Fixed X: H1A(0.634147) H3A(0.657024) H5A(0.28963) H5B(0.420537) H6A(0.383568)
 H6B(0.369093) H2(0.405641) H9(0.756671) H13(0.74803) H4A(0.563597)
 H4B(0.676196) H4C(0.629391) H10(0.971302) H7A(0.883895) H12(0.963064)
 H4AA(0.897506) H11(1.072366) H5AA(1.04971) H6AA(1.046012)
 Fixed Y: H1A(0.490865) H3A(0.66363) H5A(0.333068) H5B(0.306754) H6A(0.287192)
 H6B(0.357337) H2(0.535654) H9(0.375641) H13(0.261945) H4A(0.334997)
 H4B(0.379313) H4C(0.335296) H10(0.388477) H7A(0.497516) H12(0.272544)
 H4AA(0.699453) H11(0.335764) H5AA(0.632917) H6AA(0.532537)
 Fixed Z: H1A(0.885874) H3A(1.02329) H5A(0.548295) H5B(0.599704) H6A(0.340162)
 H6B(0.307281) H2(0.676831) H9(0.394637) H13(0.033861) H4A(0.826576)
 H4B(0.797802) H4C(0.666471) H10(0.364404) H7A(1.102531) H12(0.011808)
 H4AA(1.252329) H11(0.174244) H5AA(1.333287) H6AA(1.257782)
;
_shelx_res_checksum              47744
_olex2_submission_special_instructions 'No special instructions were received'