Investigation of polar crystalline materials containing hydrochlorothiazide: electron density distribution and optical properties
Wojnarska, Joanna; Gryl, Marlena; Seidler, Tomasz; Stadnicka, Katarzyna Marta; Acta Crystallographica Section B 77 (2021) 965–973; doi:10.1107/S2052520621009914

data_2108892
_publ_section_title
;
 Investigation of polar crystalline materials containing
 hydrochlorothiazide: electron density distribution and optical properties
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              965
_journal_page_last               973
_journal_paper_doi               10.1107/S2052520621009914
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C7 H8 Cl N3 O4 S2'
_chemical_formula_moiety         'C7 H8 Cl N3 O4 S2'
_chemical_formula_sum            'C7 H8 Cl N3 O4 S2'
_chemical_formula_weight         297.73
_chemical_name_common            Hydrochlorothiazide
_chemical_name_systematic
;
6-chloro-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-
sulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '26-Nov-20 T12:03:35-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 111.2900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.32880(10)
_cell_length_b                   8.50320(10)
_cell_length_c                   9.94670(10)
_cell_measurement_reflns_used    63951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.5780
_cell_measurement_theta_min      2.9700
_cell_volume                     577.558(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
Volkov et al, (2006) and Mercury (Macrae at al., 2008)
;
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86128
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.760
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 4113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.02
_refine_ls_shift/su_max          0.00438
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.019
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9760
_reflns_number_total             10895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5053HCT_EDsup6.cif
_cod_data_source_block           hct
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2108892