Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazide
Toro, Robert A.; Dugarte-Dugarte, Analio; van de Streek, Jacco; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989021013633

data_2244002
_publ_section_title
;
 Crystal structure from X-ray powder diffraction data, DFT-D calculation,
 Hirshfeld surface analysis, and energy frameworks of
 (<i>RS</i>)-trichlormethiazide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021013633
_journal_volume                  78
_journal_year                    2022
_chemical_compound_source        Commercial
_chemical_formula_analytical     'C8 H8 Cl3 N3 O4 S2'
_chemical_formula_iupac          'C8 H8 Cl3 N3 O4 S2'
_chemical_formula_moiety         'C8 H8 Cl3 N3 O4 S2'
_chemical_formula_structural     'C8 H8 Cl3 N3 O4 S2'
_chemical_formula_sum            'C8 H8 Cl3 N3 O4 S2'
_chemical_formula_weight         380.64
_chemical_melting_point          554.25
_chemical_name_common            (<i>RS</i>)-Trichlormethiazide
_chemical_name_systematic
(<i>RS</i>)-6-Chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2<i>H</i>-1\l^6^,2,4-benzothiadiazine-7-sulfonamide
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.315(3)
_cell_angle_beta                 106.113(2)
_cell_angle_gamma                97.1580(17)
_cell_formula_units_Z            2
_cell_length_a                   8.4389(6)
_cell_length_b                   8.8929(7)
_cell_length_c                   9.7293(8)
_cell_measurement_temperature    298
_cell_volume                     694.73(9)
_computing_cell_refinement
;
<i>TOPAS-Academic</i> (Coelho, 2018)
;
_computing_data_collection
;
<i>DIFFRAC.Suite</i> (Bruker, 2011)
;
_computing_data_reduction
;
<i>TOPAS-Academic</i> (Coelho, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>TOPAS-Academic</i> (Coelho, 2018)
;
_computing_structure_solution
;
<i>DASH</i> (David <i>et al.</i>, 2006)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'LynxEye position-sensitive detector'
_diffrn_measurement_device_type  'Bruker D8 ADVANCE'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.820
_pd_block_diffractogram_id       TCMZ
_pd_char_colour                  white
_pd_char_particle_morphology     'fine powder'
_pd_meas_2theta_range_inc        0.01526
_pd_meas_2theta_range_max        60.528
_pd_meas_2theta_range_min        5.007
_pd_meas_number_of_points        3922
_pd_meas_scan_method             step
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.01526
_pd_proc_2theta_range_max        60.006
_pd_proc_2theta_range_min        5.007
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
'Simple March-Dollase correction, March-Dollase parameter:0.742(2)'
_pd_proc_ls_profile_function     PseudoVoight
_pd_proc_ls_prof_R_factor        0.0512
_pd_proc_ls_prof_wR_expected     0.02577
_pd_proc_ls_prof_wR_factor       0.0694
_pd_spec_mounting
'Flat plate low-background Si single crystal specimen holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              24.5
_pd_spec_size_equat              24.5
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.704
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     177
_refine_ls_number_restraints     48
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                0
_reflns_number_total             414
_cod_data_source_file            hb7999sup1.cif
_cod_data_source_block           I
_cod_database_code               2244002
_cod_database_fobs_code 2244002