3,4,4-Trichloro-1-(4-chlorophenylsulfanyl)-1-[4-(2-fluorophenyl)piperazinyl]-2-nitrobuta-1,3-diene
Ibis, Cemil; Gokmen, Zeliha; Acta Crystallographica Section E 62 (2006) o2932–o2933; doi:10.1107/S1600536806022483

data_2209370
_publ_section_title
3,4,4-Trichloro-1-(4-chlorophenylsulfanyl)-1-[4-(2-fluorophenyl)piperazinyl]-2-nitrobuta-1,3-diene
_journal_coeditor_code           AC2026
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2932
_journal_page_last               o2933
_journal_paper_doi               10.1107/S1600536806022483
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H16 Cl4 F N3 O2 S'
_chemical_formula_moiety         'C20 H16 Cl4 F N3 O2 S'
_chemical_formula_sum            'C20 H16 Cl4 F N3 O2 S'
_chemical_formula_weight         523.24
_chemical_melting_point          .461E-305
_chemical_name_systematic
;
3,4,4-Trichloro-1-(4-chlorophenylsulfanyl)-1-[4-(2-fluorophenyl)piperazinyl]-
2-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                 93.2770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7862(4)
_cell_length_b                   11.0663(3)
_cell_length_c                   14.6971(4)
_cell_measurement_reflns_used    18322
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     2238.56(11)
_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 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_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  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            131970
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6335
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
 5.3958    -5.3010    2.8963
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                6335
_reflns_number_total             6892
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ac2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209370
_cod_database_fobs_code          2209370