Powder study of chlorothiazide <i>N</i>,<i>N</i>-dimethylformamide solvate
Fernandes, Philippe; Florence, Alastair J.; Shankland, Kenneth; Shankland, Norman; Johnston, Andrea; Acta Crystallographica Section E 62 (2006) o2216–o2218; doi:10.1107/S1600536806015674

data_2209132
_publ_section_title
;
 Powder study of chlorothiazide <i>N</i>,<i>N</i>-dimethylformamide
 solvate
;
_journal_coeditor_code           CV2034
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2216
_journal_page_last               o2218
_journal_paper_doi               10.1107/S1600536806015674
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H6 Cl N3 O4 S2 , C3 H7 N O'
_chemical_formula_moiety         'C7 H6 Cl N3 O4 S2 , C3 H7 N O'
_chemical_formula_sum            'C10 H13 Cl N4 O5 S2'
_chemical_formula_weight         368.83
_chemical_name_common            'Chlorothiazide dimethylformamide solvate'
_chemical_name_systematic
;
6-Chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide
1,1-dioxide--N,N-dimethylformamide (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.689(3)
_cell_angle_beta                 75.078(3)
_cell_angle_gamma                73.196(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9822(4)
_cell_length_b                   8.8830(5)
_cell_length_c                   11.1075(6)
_cell_measurement_reflns_used    504
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     728.41(7)
_computing_cell_refinement       'TOPAS (Coelho, 2003)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David <i>et al.</i>,  2001)'
_computing_molecular_graphics    'PLATON (Version 011105; Spek, 2003)'
_computing_publication_material
'enCifer (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  TOPAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            504
_exptl_absorpt_coefficient_mu    5.299
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     108
_refine_ls_number_restraints     95
_refine_ls_shift/su_max          0.049
_refine_ls_weighting_details     1/\s(Y~o~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv2034.cif
_cod_data_source_block           I
_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_database_code               2209132