3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene hemisolvate
Franzel, Christine; Purdy, Andrew; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) o375–; doi:10.1107/S1600536813003292

data_2237479
_publ_section_title
;
 3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione) chlorobenzene
 hemisolvate
;
_journal_coeditor_code           HB7002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o375
_journal_paper_doi               10.1107/S1600536813003292
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H12 N2 O S4, 0.5C6 H5 Cl'
_chemical_formula_moiety         'C9 H12 N2 O S4, 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C12 H14.5 Cl0.5 N2 O S4'
_chemical_formula_weight         348.72
_chemical_name_systematic
;
3,3'-(1-Oxopropane-1,3-diyl)bis(1,3-thiazolidine-2-thione)
chlorobenzene hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.614(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.59506(18)
_cell_length_b                   9.4435(2)
_cell_length_c                   18.2640(4)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.6031
_cell_measurement_theta_min      4.6787
_cell_volume                     1480.90(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5329
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.79
_diffrn_reflns_theta_min         4.85
_exptl_absorpt_coefficient_mu    6.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2486
_reflns_number_total             2971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7002.cif
_cod_data_source_block           I
_cod_original_cell_volume        1480.90(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H14.50 Cl0.50 N2 O S4'
_cod_database_code               2237479
_cod_database_fobs_code          2237479