Supramolecular structures of four (<i>Z</i>)-5-arylmethylene-2-thioxothiazolidin-4-ones: hydrogen-bonded dimers, chains of rings and sheets
Delgado, Paula; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 61 (2005) o477–o482; doi:10.1107/S0108270105021888

data_2015070
_publ_section_title
;
 Supramolecular structures of four
 (<i>Z</i>)-5-arylmethylene-2-thioxothiazolidin-4-ones: hydrogen-bonded
 dimers, chains of rings and sheets
;
_journal_coeditor_code           SK1860
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o477
_journal_page_last               o482
_journal_paper_doi               10.1107/S0108270105021888
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C11 H6 F3 N O S2'
_chemical_formula_moiety         'C11 H6 F3 N O S2'
_chemical_formula_sum            'C11 H6 F3 N O S2'
_chemical_formula_weight         289.29
_chemical_name_systematic
;
(Z)-2-thioxo-5-(4-trifluoromethylbenzylidenene)thiazolidin-4-one
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.753(2)
_cell_angle_beta                 95.326(3)
_cell_angle_gamma                90.129(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2859(2)
_cell_length_b                   6.2263(3)
_cell_length_c                   17.1885(8)
_cell_measurement_reflns_used    2566
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      3.52
_cell_volume                     562.99(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR91 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10662
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                2144
_reflns_number_total             2566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1860.cif
_cod_data_source_block           III
_cod_database_code               2015070
_cod_database_fobs_code          2015070