2,4,4-Tris(benzylsulfanyl)-1,1-dichloro-3-nitrobuta-1,3-diene
Aydinli, Goksin; Sayil, Cigdem; Ibis, Cemil; Acta Crystallographica Section E 65 (2009) o272–; doi:10.1107/S1600536808043419

data_2220952
_publ_section_title
;
 2,4,4-Tris(benzylsulfanyl)-1,1-dichloro-3-nitrobuta-1,3-diene
;
_journal_coeditor_code           XU2466
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o272
_journal_paper_doi               10.1107/S1600536808043419
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H21 Cl2 N O2 S3 '
_chemical_formula_moiety         'C25 H21 Cl2 N O2 S3 '
_chemical_formula_sum            'C25 H21 Cl2 N O2 S3'
_chemical_formula_weight         534.53
_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                74.887(6)
_cell_angle_beta                 69.259(5)
_cell_angle_gamma                69.344(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1595(10)
_cell_length_b                   11.5706(10)
_cell_length_c                   12.5451
_cell_measurement_reflns_used    10024
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.2
_cell_volume                     1274.83(18)
_computing_cell_refinement       'PROCESS (Rigaku, 1996)'
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_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 0.9834
_diffrn_measured_fraction_theta_max 0.9834
_diffrn_measurement_device_type  'Rigaku R-AXIS'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            101262
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6957
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1.8080    -4.9818    -0.4430
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                7264
_reflns_number_total             7512
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            xu2466.cif
_cod_data_source_block           I
_cod_original_cell_volume        1274.83(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C25 H21 Cl2 N O2 S3 '
_cod_database_code               2220952