3,3,4,4,5,5-Hexafluoro-1-[2-methyl-5-(2-fluorophenyl)-3-thienyl]-2-(2-methyl-5-phenyl-3-thienyl)cyclopent-1-ene, a new photochromic dithienylethene
Pu, Shou-Zhi; Li, Gui-Zhen; Wang, Ru-Ji; Zhao, Ji-Quan; Acta Crystallographica Section E 61 (2005) o4246–o4249; doi:10.1107/S160053680503816X

data_2207478
_publ_section_title
;3,3,4,4,5,5-Hexafluoro-1-[2-methyl-5-(2-fluorophenyl)-3-thienyl]-2-(2-methyl-5-phenyl-3-thienyl)cyclopent-1-ene,
 a new photochromic dithienylethene
;
_journal_coeditor_code           CF6476
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4246
_journal_page_last               o4249
_journal_paper_doi               10.1107/S160053680503816X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H17 F7 S2'
_chemical_formula_moiety         'C27 H17 F7 S2'
_chemical_formula_sum            'C27 H17 F7 S2'
_chemical_formula_weight         538.53
_chemical_name_systematic
;
1-[2-Methyl-5-(2-fluorophenyl)-3-thienyl]-2-(2-methyl-5-phenyl-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           SHELXL97
_cell_angle_alpha                81.368(9)
_cell_angle_beta                 82.348(9)
_cell_angle_gamma                82.442(9)
_cell_formula_units_Z            4
_cell_length_a                   11.8563(15)
_cell_length_b                   13.7789(18)
_cell_length_c                   15.281(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      2.70
_cell_volume                     2430.3(6)
_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_ambient_temperature      295(2)
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9883
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0697
_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^)+(0.001P)^2^+4.5P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                5559
_reflns_number_total             8533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6476.cif
_cod_data_source_block           Ia
_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_cell_volume        2430.2(6)
_cod_database_code               2207478
_cod_database_fobs_code          2207478