High-pressure structural studies of the pharmaceutical, chlorothiazide
Oswald, Iain D. H.; Lennie, Alistair R.; Pulham, Colin R.; Shankland, Kenneth; CrystEngComm 12 (2010) 2533–; doi:10.1039/c001355b

data_7212538
_publ_section_title
;
 High-pressure structural studies of the pharmaceutical, chlorothiazide
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2533
_journal_paper_doi               10.1039/c001355b
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C7 H6 Cl1 N3 O4 S2'
_chemical_formula_sum            'C7 H6 Cl N3 O4 S2'
_chemical_formula_weight         295.73
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                74.05(2)
_cell_angle_beta                 83.54(2)
_cell_angle_gamma                80.468(18)
_cell_formula_units_Z            1
_cell_length_a                   4.8746(14)
_cell_length_b                   6.4011(10)
_cell_length_c                   8.980(3)
_cell_measurement_reflns_used    557
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     265.03(13)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.646
_diffrn_measured_fraction_theta_max 0.604
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5860
_diffrn_reflns_theta_full        25.203
_diffrn_reflns_theta_max         26.253
_diffrn_reflns_theta_min         3.344
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             150
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   .0000
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         632
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000193
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 1.20P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1656
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1656
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                544
_reflns_number_total             644
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.57
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0751
_oxford_refine_ls_scale          7.5(9)
_oxford_reflns_number_all        632
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c001355b.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'P 1 '
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C7 H6 Cl1 N3 O4 S2'
_cod_database_code               7212538