1,2-Bis[5-(2,4-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
Liu, Gang; Xu, Chun-Yan; Pu, Shou-Zhi; Xu, Jing-Kun; Acta Crystallographica Section E 62 (2006) o3028–o3030; doi:10.1107/S160053680602318X

data_2209530
_publ_section_title
;1,2-Bis[5-(2,4-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           HG2043
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3028
_journal_page_last               o3030
_journal_paper_doi               10.1107/S160053680602318X
_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          374
_chemical_name_systematic
;
1,2-Bis[5-(2,4-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-
hexafluorocyclopent-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           SHELXL-97
_cell_angle_alpha                101.505(8)
_cell_angle_beta                 94.504(9)
_cell_angle_gamma                92.914(8)
_cell_formula_units_Z            4
_cell_length_a                   11.873(5)
_cell_length_b                   13.106(5)
_cell_length_c                   16.653(7)
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.26
_cell_measurement_theta_min      2.22
_cell_volume                     2525.6(18)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.1512
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12920
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_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          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0152P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                3277
_reflns_number_total             8867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2043.cif
_cod_data_source_block           1a
_cod_database_code               2209530
_cod_database_fobs_code          2209530