1,2-Bis[5-(4-cyanophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a photochromic diarylethene compound
Liu, Gang; Tu, Qidong; Zhang, Qing; Fan, Congbin; Yang, Tianshe; Acta Crystallographica Section E 64 (2008) o938–; doi:10.1107/S1600536808011653

data_2218207
_publ_section_title
;1,2-Bis[5-(4-cyanophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a photochromic diarylethene compound
;
_journal_coeditor_code           NG2448
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o938
_journal_paper_doi               10.1107/S1600536808011653
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H16 F6 N2 S2'
_chemical_formula_moiety         'C29 H16 F6 N2 S2'
_chemical_formula_sum            'C29 H16 F6 N2 S2'
_chemical_formula_weight         570.56
_chemical_name_systematic
;1,2-Bis[5-(4-cyanophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-
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                 95.911(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.987(10)
_cell_length_b                   9.276(4)
_cell_length_c                   10.774(4)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     2483.9(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9917
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.651
_refine_ls_extinction_coef       0.0031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0692P)^2^+6.3864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2130
_reflns_number_total             2437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2448.cif
_cod_data_source_block           I
_cod_original_cell_volume        2483.8(17)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218207
_cod_database_fobs_code          2218207