A Spironolactone−Saccharin 1:1 Cocrystal Hemihydrate
Takata, Noriyuki; Takano, Ryusuke; Uekusa, Hidehiro; Hayashi, Yoshiki; Terada, Katsuhide; Crystal Growth & Design 10 (2010) 2116–; doi:10.1021/cg901242q

data_4502455
_publ_section_title
;
 A Spironolactone&#x2212;Saccharin 1:1 Cocrystal Hemihydrate
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2116
_journal_paper_doi               10.1021/cg901242q
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C31 H38 N O7.5 S2'
_chemical_formula_weight         608.76
_chemical_name_common
'spironolactone saccharin 1:1 cocrystal hemihydrate'
_chemical_name_systematic
;
7a-Acetylthio-3-oxo-17a-pregn-4-ene-21,17- carbolactone 1,1-Dioxo-1,2-benzothiazol-3-one hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.8680(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   25.2695(5)
_cell_length_b                   6.40931(12)
_cell_length_c                   22.1631(4)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     3081.08(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16673
_diffrn_reflns_theta_full        68.15
_diffrn_reflns_theta_max         68.15
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1292.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2226 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.00098(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5316
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                2538
_reflns_number_total             5316
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg901242q_si_003.cif
_cod_data_source_block           SPI_SAC_cocrystal_hydrate
_cod_original_cell_volume        3081.09(10)
_cod_original_formula_sum        'C31 H38 N O7.50 S2 '
_cod_database_code               4502455