1-(2-Methyl-5-phenyl-3-thienyl)-2-(3-methyl-5-phenyl-2-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a novel photochromic hybrid diarylethene
Pu, Shou-Zhi; Liu, Gang; Chen, Bing; Wang, Ru-Ji; Acta Crystallographica Section C 61 (2005) o599–o601; doi:10.1107/S0108270105028143

data_2015182
_publ_section_title
;1-(2-Methyl-5-phenyl-3-thienyl)-2-(3-methyl-5-phenyl-2-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene:
 a novel photochromic hybrid diarylethene
;
_journal_coeditor_code           OB1244
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o599
_journal_page_last               o601
_journal_paper_doi               10.1107/S0108270105028143
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H18 F6 S2'
_chemical_formula_moiety         'C27 H18 F6 S2'
_chemical_formula_sum            'C27 H18 F6 S2'
_chemical_formula_weight         520.53
_chemical_melting_point          403.35(15)
_chemical_name_systematic
;
1-(2-Methyl-5-phenyl-3-thienyl)-2-(3-methyl-5-phenyl-2-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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.263(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5406(12)
_cell_length_b                   9.2179(7)
_cell_length_c                   22.432(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.64
_cell_measurement_theta_min      5.05
_cell_volume                     2386.3(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0544
_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^+2.7P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3121
_reflns_number_total             4201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1244.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '403.2-403.5' was changed to
'403.35(15)' - 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 '403.2-403.5' was changed to
'403.35(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015182
_cod_database_fobs_code          2015182