1,2-Bis[5-(3,5-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
Liu, Gang; Zheng, Tong; Pu, Shou-Zhi; Xu, Jing-Kun; Acta Crystallographica Section E 62 (2006) o2877–o2879; doi:10.1107/S1600536806022306

data_2209620
_publ_section_title
;1,2-Bis[5-(3,5-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           OB2029
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2877
_journal_page_last               o2879
_journal_paper_doi               10.1107/S1600536806022306
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H14 F10 S2'
_chemical_formula_moiety         'C27 H14 F10 S2'
_chemical_formula_sum            'C27 H14 F10 S2'
_chemical_formula_weight         592.50
_chemical_melting_point          430.4
_chemical_name_systematic
;
1,2-Bis[5-(3,5-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-
hexafluorocyclopent-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                 99.019(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.582(2)
_cell_length_b                   11.552(2)
_cell_length_c                   16.127(3)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.56
_cell_volume                     2499.0(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12416
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.888871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.5704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2811
_reflns_number_total             4401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2029.cif
_cod_data_source_block           Ia
_cod_original_cell_volume        2499.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209620
_cod_database_fobs_code          2209620