Crystal Structure of 1-(4-Fluorophenyl)-4-[(1E)-3,4,4-trichloro-2-nitro-1-(propylsulfanyl)buta-1,3-dien-1-yl]piperazine
DENIZ, N. Gulsah; IBIS, Cemil; X-ray Structure Analysis Online 25 (2009) 69–; doi:10.2116/xraystruct.25.69

data_1551792
_publ_section_title
;
 Crystal Structure of
 1-(4-Fluorophenyl)-4-[(1E)-3,4,4-trichloro-2-nitro-1-(propylsulfanyl)buta-1,3-dien-1-yl]piperazine
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              69
_journal_paper_doi               10.2116/xraystruct.25.69
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C17 H19 Cl3 F N3 O2 S '
_chemical_formula_sum            'C17 H19 Cl3 F N3 O2 S'
_chemical_formula_weight         454.77
_chemical_melting_point          391
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                62.374(6)
_cell_angle_beta                 77.784(8)
_cell_angle_gamma                83.464(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1823(5)
_cell_length_b                   10.9865(8)
_cell_length_c                   11.4414(5)
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.1
_cell_volume                     999.31(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Rigaku RAXIS-Rapid S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            67636
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0190
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    34.9004    39.2395    26.4139
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4966
_reflns_number_total             5952
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            25_69_1.cif
_cod_data_source_block           '__1pro4flor'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C17 H19 Cl3 F N3 O2 S '
_cod_database_code               1551792