Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data
Broder, Charlotte K.; Fabbiani, Francesca P. A.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Acta Crystallographica Section B 64 (2008) 101–107; doi:10.1107/S010876810705687X

data_2103078
_publ_section_title
;
 Accurate molecular structures of chlorothiazide and
 hydrochlorothiazide by joint refinement against powder neutron and
 X-ray diffraction data
;
_journal_coeditor_code           BS5052
_journal_date_accepted           2007-11-07
_journal_date_recd_electronic    2007-08-24
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              101
_journal_page_last               107
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810705687X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C7 H6 Cl1 N3 O4 S2'
_chemical_formula_structural     'C7 H6 Cl1 N3 O4 S2'
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_formula_weight         295.72
_chemical_name_common            Chlorothiazide
_chemical_name_systematic
;
6-chloro-4H-1,2,4-benzathiadiazine-7-sulfonamide-1,1-dioxide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                74.4010(10)
_cell_angle_beta                 83.8650(10)
_cell_angle_gamma                80.5240(10)
_cell_formula_units_Z            1
_cell_length_a                   4.8499(3)
_cell_length_b                   6.3694(4)
_cell_length_c                   8.9106(6)
_cell_measurement_temperature    130(2)
_cell_volume                     260.93(3)
_computing_data_collection       'custom ISIS software'
_computing_data_reduction        'custom ISIS software'
_computing_structure_refinement  'Topas v3.1 (Coehlo, 2003)'
_computing_structure_solution    'coordinates from single-crystal data'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device_type  'GEM, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Mu = 0.122(2) cm^-1^
parameter Mu refined from experimental data
;
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.624
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     149
_refine_ls_number_restraints     6
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bs5052.cif
_cod_data_source_block           CTZ_GEM_neutron_130K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C7 H6 Cl1 N3 O4 S2'
_cod_database_code               2103078