3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(3-methoxyphenyl)-3-methyl-2-thienyl]cyclopent-1-ene
Yang, Tian-She; Xu, Chun-Yan; Tu, Yuan-Ming; Pu, Shou-Zhi; Acta Crystallographica Section E 62 (2006) o2617–o2619; doi:10.1107/S1600536806020812

data_2209515
_publ_section_title
3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(3-methoxyphenyl)-3-methyl-2-thienyl]cyclopent-1-ene
_journal_coeditor_code           HB2077
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2617
_journal_page_last               o2619
_journal_paper_doi               10.1107/S1600536806020812
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H22 F6 O2 S2'
_chemical_formula_moiety         'C29 H22 F6 O2 S2'
_chemical_formula_sum            'C29 H22 F6 O2 S2'
_chemical_formula_weight         580.59
_chemical_melting_point          389.3
_chemical_name_systematic
;
3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(3-methoxyphenyl)-3-methyl-2-
thienyl]cyclopent-1-ene
;
_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'
_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                 92.654(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8013(11)
_cell_length_b                   26.675(4)
_cell_length_c                   12.9844(18)
_cell_measurement_reflns_used    4421
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.19
_cell_volume                     2699.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13656
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+2.3881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3208
_reflns_number_total             4782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2077.cif
_cod_data_source_block           Ia
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209515