1,2-Bis[5-(1,3-dioxolan-2-yl)-2-ethyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene, a photochromic dithienylethene
Pu, Shou-Zhi; Yang, Tian-She; Wang, Ru-Ji; Xu, Jing-Kun; Acta Crystallographica Section C 61 (2005) o568–o570; doi:10.1107/S0108270105025758

data_2014994
_publ_section_title
;1,2-Bis[5-(1,3-dioxolan-2-yl)-2-ethyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene,
 a photochromic dithienylethene
;
_journal_coeditor_code           FG1872
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o568
_journal_page_last               o570
_journal_paper_doi               10.1107/S0108270105025758
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H22 F6 O4 S2'
_chemical_formula_moiety         'C23 H22 F6 O4 S2'
_chemical_formula_sum            'C23 H22 F6 O4 S2'
_chemical_formula_weight         540.53
_chemical_melting_point          400
_chemical_name_systematic
;
1,2-Bis[5-(1,3-dioxolan-2-yl)-2-ethyl-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.796(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.353(2)
_cell_length_b                   13.370(2)
_cell_length_c                   13.600(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.89
_cell_measurement_theta_min      4.86
_cell_volume                     2410.9(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5323
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       grain
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.287
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 1997)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0639P)^2^+1.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                3377
_reflns_number_total             4231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1872.cif
_cod_data_source_block           I
_cod_original_cell_volume        2411.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014994