Hirshfeld surface analysis of two bendroflumethiazide solvates
Fabbiani, Francesca P. A.; Leech, Charlotte K.; Shankland, Kenneth; Johnston, Andrea; Fernandes, Philippe; Florence, Alastair J.; Shankland, Norman; Acta Crystallographica Section C 63 (2007) o659–o663; doi:10.1107/S0108270107044812

data_2016233
_publ_section_title
;
 Hirshfeld surface analysis of two bendroflumethiazide solvates
;
_journal_coeditor_code           BM3035
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o659
_journal_page_last               o663
_journal_paper_doi               10.1107/S0108270107044812
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 F3 N3 O4 S2, C3 H6 O'
_chemical_formula_moiety         'C15 H14 F3 N3 O4 S2, C3 H6 O'
_chemical_formula_sum            'C18 H20 F3 N3 O5 S2'
_chemical_formula_weight         479.50
_chemical_name_common            'Bendroflumethiazide acetone solvate'
_chemical_name_systematic
;
3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-\
sulfonamide 1,1-dioxide acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                99.538(17)
_cell_angle_beta                 100.171(17)
_cell_angle_gamma                100.42(2)
_cell_formula_units_Z            2
_cell_length_a                   8.192(2)
_cell_length_b                   9.525(2)
_cell_length_c                   14.101(2)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1042.7(4)
_computing_cell_refinement
;
CrysAlis CCD [or RED?] (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis CCD [or RED?] (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997)
CRYSTAL EXPLORER (Wolff <i>et al.</i>,  2005) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2003) and
publCIF (Westrip, 2007)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12169
_diffrn_reflns_theta_full        26.195
_diffrn_reflns_theta_max         28.473
_diffrn_reflns_theta_min         2.412
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000737
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.77P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                3973
_reflns_number_total             4702
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bm3035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom+difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1042.8(4)
_cod_database_code               2016233
_cod_database_fobs_code          2016233