3,3'-Bis(2,4-dichlorophenoxyacetyl)-1,1'-(2,2'-dimethylbiphenyl-4,4'-diyl)dithiourea <i>N</i>,<i>N</i>-dimethylformamide disolvate
Qian-Jin Li; Chun-long Yang; Xue-Qun Xie; Acta Crystallographica Section E 62 (2006) o4104–o4105; doi:10.1107/S1600536806033253

data_2210203
_publ_section_title
;3,3'-Bis(2,4-dichlorophenoxyacetyl)-1,1'-(2,2'-dimethylbiphenyl-4,4'-diyl)dithiourea
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           CV2105
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4104
_journal_page_last               o4105
_journal_paper_doi               10.1107/S1600536806033253
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H26 Cl4 N4 O4 S2, 2C3 H7 N O'
_chemical_formula_moiety         'C32 H26 Cl4 N4 O4 S2, 2C3 H7 N O'
_chemical_formula_sum            'C38 H40 Cl4 N6 O6 S2'
_chemical_formula_weight         882.70
_chemical_name_systematic
;
3,3'-Bis(2,4-dichlorophenoxyacetyl)-1,1'-(2,2'-dimethylbiphenyl-4,4'-
diyl)dithiourea N,N-dimethylformamide disolvate
;
_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                67.78(3)
_cell_angle_beta                 77.92(3)
_cell_angle_gamma                78.07(3)
_cell_formula_units_Z            1
_cell_length_a                   10.012(2)
_cell_length_b                   10.488(2)
_cell_length_c                   11.124(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1046.8(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4104
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.0759
_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^)+(0.047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                1798
_reflns_number_total             4104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2105.cif
_cod_data_source_block           I
_cod_database_code               2210203
_cod_database_fobs_code          2210203