1-Benzoyl-3-(4-chlorophenyl)thiourea dichloromethane hemisolvate
Selvakumaran, N.; Sheeba, M. Mary; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o3313–; doi:10.1107/S1600536812045588

data_2236910
_publ_section_title
;
 1-Benzoyl-3-(4-chlorophenyl)thiourea dichloromethane hemisolvate
;
_journal_coeditor_code           HG5268
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3313
_journal_paper_doi               10.1107/S1600536812045588
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 Cl N2 O S, 0.5C H2 Cl2'
_chemical_formula_moiety         'C14 H11 Cl N2 O S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C14.5 H12 Cl2 N2 O S'
_chemical_formula_weight         333.23
_chemical_name_systematic
;
1-Benzoyl-3-(4-chlorophenyl)thiourea dichloromethane hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.690(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0800(4)
_cell_length_b                   16.0136(2)
_cell_length_c                   10.3752(2)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.2207
_cell_measurement_theta_min      3.7116
_cell_volume                     2954.10(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006) and
<i>Qmol</i> (Gans & Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5766
_diffrn_reflns_theta_full        74.39
_diffrn_reflns_theta_max         74.39
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0515P)^2^+3.8195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2802
_reflns_number_total             2937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5268.cif
_cod_data_source_block           I
_cod_original_cell_volume        2954.10(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14.5 H12 Cl2 N2 O1 S1'
_cod_database_code               2236910
_cod_database_fobs_code          2236910