1-[5-(3-Chlorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopent-1-ene
Fan, Congbin; Liu, Weijun; Liu, Gang; Yang, Tianshe; Acta Crystallographica Section E 65 (2009) o1105–; doi:10.1107/S1600536809013993

data_2221775
_publ_section_title
1-[5-(3-Chlorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopent-1-ene
_journal_coeditor_code           NG2571
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1105
_journal_paper_doi               10.1107/S1600536809013993
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H15 Cl F6 O S'
_chemical_formula_moiety         'C23 H15 Cl F6 O S'
_chemical_formula_sum            'C23 H15 Cl F6 O S'
_chemical_formula_weight         488.86
_chemical_name_systematic
;
1-[5-(3-Chlorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-
hexafluoro-2-(2-methoxyphenyl)cyclopent-1-ene
;
_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           SHELXL97
_cell_angle_alpha                83.5290(10)
_cell_angle_beta                 71.5640(10)
_cell_angle_gamma                80.6390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4057(10)
_cell_length_b                   10.2900(11)
_cell_length_c                   11.9548(13)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.45
_cell_volume                     1080.7(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8254
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.4496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                3358
_reflns_number_total             3997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2571.cif
_cod_data_source_block           I
_cod_database_code               2221775
_cod_database_fobs_code          2221775