3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(<i>n</i>-hexadecylsulfanyl)-2-nitrobuta-1,3-diene
Ibis, Cemil; Sayil, M. Cigdem; Ozkok, F.; Acta Crystallographica Section E 62 (2006) o1147–o1148; doi:10.1107/S1600536806005769

data_2208426
_publ_section_title
3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(<i>n</i>-hexadecylsulfanyl)-2-nitrobuta-1,3-diene
_journal_coeditor_code           SG6063
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1147
_journal_page_last               o1148
_journal_paper_doi               10.1107/S1600536806005769
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H45 Cl3 F N3 O2 S'
_chemical_formula_moiety         'C30 H45 Cl3 F N3 O2 S'
_chemical_formula_sum            'C30 H45 Cl3 F N3 O2 S'
_chemical_formula_weight         637.12
_chemical_melting_point          362
_chemical_name_systematic
;
3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(n-hexadecylsulfanyl)-
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                83.958(7)
_cell_angle_beta                 89.631(9)
_cell_angle_gamma                71.030(7)
_cell_formula_units_Z            2
_cell_length_a                   7.0852(4)
_cell_length_b                   8.3609(2)
_cell_length_c                   30.031(2)
_cell_measurement_reflns_used    12683
_cell_measurement_temperature    293.5
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.7
_cell_volume                     1672.30(17)
_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 0.9710
_diffrn_measured_fraction_theta_max 0.9710
_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  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            91368
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.23
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8220
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979):
8.9436, 3.9410 and 6.7084
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                8220
_reflns_number_total             9942
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sg6063.cif
_cod_data_source_block           I
_cod_database_code               2208426
_cod_database_fobs_code          2208426