1,2-Bis[5-(2,2-dicyanovinyl)-2-ethyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene, a new photochromic diarylethene compound
Pu, Shou-Zhi; Yang, Tian-She; Wang, Ru-Ji; Xu, Jing-Kun; Acta Crystallographica Section E 61 (2005) o4077–o4079; doi:10.1107/S1600536805036512

data_2207477
_publ_section_title
;1,2-Bis[5-(2,2-dicyanovinyl)-2-ethyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene,
 a new photochromic diarylethene compound
;
_journal_coeditor_code           CF6475
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4077
_journal_page_last               o4079
_journal_paper_doi               10.1107/S1600536805036512
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C25 H14 F6 N4 S2'
_chemical_formula_moiety         'C25 H14 F6 N4 S2'
_chemical_formula_sum            'C25 H14 F6 N4 S2'
_chemical_formula_weight         548.52
_chemical_melting_point          438.5(5)
_chemical_name_systematic
;
1,2-Bis[2-ethyl-5-(2,2-dicyanovinyl)-3-thienyl]-3,3,4,4,5,5-
hexafluorocyclopent-1-ene
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.4786(7)
_cell_length_b                   8.4786(7)
_cell_length_c                   59.562(9)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      2.09
_cell_volume                     3708.1(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 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5982
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details 'Flack (1983), 725 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0486
_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^)+(0.001P)^2^+4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                1542
_reflns_number_total             2178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6475.cif
_cod_data_source_block           Ia
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '438-439' was changed to '438.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '438-439' was changed to '438.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Hexagonal' changed to
'hexagonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3708.0(7)
_cod_database_code               2207477
_cod_database_fobs_code          2207477