1,3,4,4-Tetrachloro-4-(4-chlorophenylsulfanyl)-2-nitrobuta-1,3-diene
Ibis, Cemil; Sayil, M. Cigdem; Deniz, N. Gulsah; Acta Crystallographica Section E 62 (2006) o800–o801; doi:10.1107/S1600536806001838

data_2207992
_publ_section_title
;
 1,3,4,4-Tetrachloro-4-(4-chlorophenylsulfanyl)-2-nitrobuta-1,3-diene
;
_journal_coeditor_code           CF6485
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o800
_journal_page_last               o801
_journal_paper_doi               10.1107/S1600536806001838
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H4 Cl5 N O2 S'
_chemical_formula_moiety         'C10 H4 Cl5 N O2 S'
_chemical_formula_sum            'C10 H4 Cl5 N O2 S'
_chemical_formula_weight         379.46
_chemical_melting_point          .386E-305
_chemical_name_systematic
;
1,3,4,4-Tetrachloro-4-(4-chlorophenylsulfanyl)-2-nitrobuta-1,3-diene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.481(4)
_cell_angle_beta                 87.411(8)
_cell_angle_gamma                83.680(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6504(4)
_cell_length_b                   10.7872(3)
_cell_length_c                   10.857(4)
_cell_measurement_reflns_used    6436
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      3.1
_cell_volume                     729.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.9526
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8204
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3450
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with three parameters (Carruthers & Watkin, 1979):
9.9084, 2.2048 and 6.4348
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3450
_reflns_number_total             4303
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cf6485.cif
_cod_data_source_block           I
_cod_database_code               2207992
_cod_database_fobs_code          2207992