Simultaneously enhancing the in vitro/in vivo performances of acetazolamide using proline as a zwitterionic coformer for cocrystallization
Song, Yu; Wang, Ling-Yang; Liu, Fang; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei; CrystEngComm 21 (2019) 3064–; doi:10.1039/C9CE00270G

data_7232623
_publ_section_title
;
 Simultaneously enhancing the in vitro/in vivo performances of
 acetazolamide using proline as a zwitterionic coformer for
 cocrystallization
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3064
_journal_paper_doi               10.1039/C9CE00270G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C9 H15 N5 O5 S2'
_chemical_formula_weight         337.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                80.451(3)
_cell_angle_beta                 85.302(3)
_cell_angle_gamma                83.095(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2350(4)
_cell_length_b                   10.4510(9)
_cell_length_c                   13.2627(11)
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.462
_cell_measurement_theta_min      3.122
_cell_volume                     708.95(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         3.121
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.412
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0677P)^2^+0.4578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2607
_reflns_number_total             3254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00270g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7232623.cif.'
_cod_database_code               7232623
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              26576