4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile
Liu, Gang; Wang, Xiao-mei; Fan, Cong-bin; Acta Crystallographica Section E 67 (2011) o939–; doi:10.1107/S1600536811009780

data_2229654
_publ_section_title
;
 4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile
;
_journal_coeditor_code           GK2352
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o939
_journal_paper_doi               10.1107/S1600536811009780
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H14 F8 N2 S'
_chemical_formula_moiety         'C23 H14 F8 N2 S'
_chemical_formula_sum            'C23 H14 F8 N2 S'
_chemical_formula_weight         502.42
_chemical_name_systematic
;
4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-
hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.225(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.873(2)
_cell_length_b                   12.063(2)
_cell_length_c                   16.208(3)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.15
_cell_volume                     2191.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10859
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2075
_reflns_number_total             3870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2352.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229654
_cod_database_fobs_code          2229654