1,2-Bis[5-(2,2'-dicyanovinyl)-2-<i>n</i>-pentyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
Li, Min; Pu, Shou-Zhi; Fan, Cong-Bin; Le, Zhang-Gao; Acta Crystallographica Section E 64 (2008) o517–o517; doi:10.1107/S160053680800202X

data_2217698
_publ_section_title
;1,2-Bis[5-(2,2'-dicyanovinyl)-2-<i>n</i>-pentyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a new photochromic diarylethene compound
;
_journal_coeditor_code           XU2397
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o517
_journal_page_last               o517
_journal_paper_doi               10.1107/S160053680800202X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C31 H26 F6 N4 S2'
_chemical_formula_moiety         'C31 H26 F6 N4 S2'
_chemical_formula_sum            'C31 H26 F6 N4 S2'
_chemical_formula_weight         632.68
_chemical_melting_point          404.2
_chemical_name_systematic
;
1,2-Bis[5-(2,2'-dicyanovinyl)-2-n-pentyl-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                67.730(2)
_cell_angle_beta                 85.482(2)
_cell_angle_gamma                72.804(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2500(12)
_cell_length_b                   12.3670(16)
_cell_length_c                   15.596(2)
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.51
_cell_volume                     1576.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12153
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0613P)^2^+0.4466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                3782
_reflns_number_total             5828
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            xu2397.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_Hall     '-p 1'
_cod_database_code               2217698
_cod_database_fobs_code          2217698