1,1,2-Trichloro-4,4-bis(4-methylphenylsulfanyl)-3-nitrobuta-1,3-diene
Ibis, Cemil; Deniz, N. Gulsah; Acta Crystallographica Section E 63 (2007) o4394–o4394; doi:10.1107/S1600536807050957

data_2216014
_publ_section_title
;
 1,1,2-Trichloro-4,4-bis(4-methylphenylsulfanyl)-3-nitrobuta-1,3-diene
;
_journal_coeditor_code           IM2039
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4394
_journal_page_last               o4394
_journal_paper_doi               10.1107/S1600536807050957
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H14 Cl3 N O2 S2'
_chemical_formula_moiety         'C18 H14 Cl3 N O2 S2'
_chemical_formula_sum            'C18 H14 Cl3 N O2 S2'
_chemical_formula_weight         446.79
_chemical_melting_point          .392E-305
_chemical_name_systematic
;
1,1,2-Trichloro-4,4-bis(4-methylphenylsulfanyl)-3-nitrobuta-1,3-diene
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.630(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8850(10)
_cell_length_b                   6.8246(6)
_cell_length_c                   21.313(2)
_cell_measurement_reflns_used    5659
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.9
_cell_volume                     1996.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2003)'
_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 0.9817
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69322
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
14.9656    -4.4915    13.6461
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                3254
_reflns_number_total             3653
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            im2039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216014
_cod_database_fobs_code          2216014