3,3,4,4,5,5-Hexafluoro-1,2-bis{3-methyl-5-[3-(trifluoromethyl)phenyl]-2-thienyl}cyclopent-1-ene
Pu, Shou-Zhi; Liu, Gang; Yan, Liu-Shui; Acta Crystallographica Section E 61 (2005) o2856–o2858; doi:10.1107/S1600536805025134

data_2206705
_publ_section_title
3,3,4,4,5,5-Hexafluoro-1,2-bis{3-methyl-5-[3-(trifluoromethyl)phenyl]-2-thienyl}cyclopent-1-ene
_journal_coeditor_code           HG6218
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2856
_journal_page_last               o2858
_journal_paper_doi               10.1107/S1600536805025134
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H16 F12 S2'
_chemical_formula_moiety         'C29 H16 F12 S2'
_chemical_formula_sum            'C29 H16 F12 S2'
_chemical_formula_weight         656.54
_chemical_name_systematic
;
3,3,4,4,5,5-Hexafluoro-1,2-bis{3-methyl-5-[3-(trifluoromethyl)phenyl}-
2-thienyl]cyclopent-1-ene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.498(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.011(2)
_cell_length_b                   8.6936(8)
_cell_length_c                   16.3481(16)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.80
_cell_volume                     2765.5(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.001P)^2^+ 13P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1876
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6218.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206705
_cod_database_fobs_code          2206705