Structural and physicochemical aspects of hydrochlorothiazide co-crystals
Wang, Jian-Rong; Ye, Chanjuan; Mei, Xuefeng; CrystEngComm 16 (2014) 6996–; doi:10.1039/C4CE00666F

data_7217349
_publ_section_title
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 Structural and physicochemical aspects of hydrochlorothiazide co-crystals
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_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6996
_journal_paper_doi               10.1039/C4CE00666F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C31 H32 Cl N7 O4 S2'
_chemical_formula_weight         662.20
_chemical_name_common            HCTEN
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.349(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2718(14)
_cell_length_b                   26.189(3)
_cell_length_c                   21.160(3)
_cell_measurement_reflns_used    6169
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.87
_cell_measurement_theta_min      4.50
_cell_volume                     6235.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         10978
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+22.9049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2664
_reflns_number_gt                4943
_reflns_number_total             10978
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216244
_cod_data_source_file            c4ce00666f2.cif
_cod_data_source_block           C:\Users\JRWang\Desktop\3161\2013316.CIF
_cod_depositor_comments
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 Marked entry as a duplicate of entry 7216244.
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_cod_original_cell_volume        6235.8(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7217349