Chlorothiazide formic acid solvate (1/2)
Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.; Acta Crystallographica Section E 63 (2007) o4021–o4021; doi:10.1107/S1600536807042845

data_2215691
_publ_contact_author_address
;
Solid-State Research Group
Strathclyde Institute of Pharmacy and Biomedical Sciences
The John Arbuthnott Building
University of Strathclyde
27 Taylor Street
Glasgow G4 0NR, UK
;
_publ_contact_author_email       alastair.florence@strath.ac.uk
_publ_contact_author_fax         01415522562
_publ_contact_author_name        'Dr Alastair J. Florence'
_publ_contact_author_phone       01415484877
_publ_section_title
;
 Chlorothiazide formic acid solvate (1/2)
;
_journal_coeditor_code           WN2197
_journal_date_accepted           2007-09-01
_journal_date_recd_electronic    2007-08-23
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4021
_journal_page_last               o4021
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807042845
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H6 Cl N3 O4 S2, 2C H2 O2'
_chemical_formula_moiety         'C7 H6 Cl N3 O4 S2, 2(C H2 O2)'
_chemical_formula_sum            'C9 H10 Cl N3 O8 S2'
_chemical_formula_weight         387.77
_chemical_name_common            'chlorothiazide formic acid solvate (1/2)'
_chemical_name_systematic
;
6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
methanoic acid disolvate
;
_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'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.580(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2985(5)
_cell_length_b                   21.5271(14)
_cell_length_c                   8.3676(5)
_cell_measurement_reflns_used    2389
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1439.89(16)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1988)'
_computing_data_collection
;
COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Platon (Spek, 2003)'
_computing_publication_material  'Platon (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8698
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+2.9523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1872
_reflns_number_total             2650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2197.cif
_cod_data_source_block           I
_cod_original_cell_volume        1439.89(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2215691
_cod_database_fobs_code          2215691