1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea]
Abusaadiya, Salima M.; Yamin, Bohari M.; Ngatiman, Fadzlee; Hasbullah, Siti Aishah; IUCrData 1 (2016) x160927–; doi:10.1107/S2414314616009275

data_1543477
_publ_section_title
;
 1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea]
;
_journal_coeditor_code           SJ4038
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160927
_journal_paper_doi               10.1107/S2414314616009275
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H16 Cl2 N4 O2 S2'
_chemical_formula_moiety         'C18 H16 Cl2 N4 O2 S2'
_chemical_formula_sum            'C18 H16 Cl2 N4 O2 S2'
_chemical_formula_weight         455.37
_chemical_name_systematic
;
1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.030(2)
_cell_angle_beta                 91.835(2)
_cell_angle_gamma                94.878(2)
_cell_formula_units_Z            1
_cell_length_a                   6.0099(3)
_cell_length_b                   8.7905(4)
_cell_length_c                   9.2603(4)
_cell_measurement_reflns_used    20610
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3.1
_cell_volume                     487.09(4)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w 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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20610
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0389P)^2^+0.2974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                1985
_reflns_number_total             2421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj4038sup1.cif
_cod_data_source_block           I
_cod_database_code               1543477
_cod_database_fobs_code          1543477