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_2103079
_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 H8 Cl1 N3 O4 S2'
_chemical_formula_structural     'C7 H8 Cl1 N3 O4 S2'
_chemical_formula_sum            'C7 H8 Cl N3 O4 S2'
_chemical_formula_weight         297.74
_chemical_name_common            'Hydrochlorothiazide form II'
_chemical_name_systematic
;
6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 113.240(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4855(3)
_cell_length_b                   8.3325(2)
_cell_length_c                   15.1201(4)
_cell_volume                     1098.09(6)
_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      295(2)
_diffrn_measurement_device_type  'GEM, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_exptl_absorpt_coefficient_mu    0.04
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Mu = 0.043(2) cm^-1^
parameter Mu refined from experimental data
;
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.810
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     149
_refine_ls_number_restraints     24
_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           HCT_GEM_neutron_295K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1098.08(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C7 H8 Cl1 N3 O4 S2'
_cod_database_code               2103079