3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(2-fluoro-4'-undecyloxybiphenyl-4-yl)-2-methyl-3-thienyl]cyclopentene
Frigoli, Michel; Marrot, Jérôme; Mehl, Georg H.; Larpent, Chantal; Acta Crystallographica Section E 64 (2008) o962–; doi:10.1107/S1600536808010635

data_2218431
_publ_section_title
3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(2-fluoro-4'-undecyloxybiphenyl-4-yl)-2-methyl-3-thienyl]cyclopentene
_journal_coeditor_code           HK2453
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o962
_journal_paper_doi               10.1107/S1600536808010635
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C61 H68 F8 O2 S2'
_chemical_formula_moiety         'C61 H68 F8 O2 S2'
_chemical_formula_sum            'C61 H68 F8 O2 S2'
_chemical_formula_weight         1049.27
_chemical_melting_point          372.8
_chemical_name_systematic
;
3,3,4,4,5,5-hexafluoro-1,2-bis[5-(2-fluoro-4'-undecyloxybiphenyl-4-yl)-2-
methyl-3-thienyl]cyclopentene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.083(7)
_cell_angle_beta                 85.576(10)
_cell_angle_gamma                89.924(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2324(15)
_cell_length_b                   10.9626(16)
_cell_length_c                   24.468(4)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.53
_cell_volume                     2666.9(7)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66708
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.074
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         15658
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0897P)^2^+1.5953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                13169
_reflns_number_total             15658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2453.cif
_cod_data_source_block           I
_cod_database_code               2218431
_cod_database_fobs_code          2218431