Photochromism of 1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase
Masahiro Irie; Thorsten Lifka; Seiya Kobatake; Nobuo Kato; Journal of the American Chemical Society 122 (2000) 4871–4876; doi:10.1021/ja993181h

data_4116013
_publ_contact_author
;
    Prof. Masahiro Irie
    Department of Chemistry and Biochemistry
    Graduate School of Engineering
    Kyushu University
    Hakozaki 6-10-1, Higashi-ku
    Fukuoka  812-8581, Japan
;
_publ_contact_author_email       irie@cstf.kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-642-3568
_publ_contact_author_phone       +81-92-642-3556
_publ_section_title
;
 Photochromism of
 1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene in a
 Single-Crystalline Phase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4871
_journal_page_last               4876
_journal_paper_doi               10.1021/ja993181h
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C27 H18 F6 S2'
_chemical_formula_sum            'C27 H18 F6 S2'
_chemical_formula_weight         520.55
_chemical_name_systematic
;
 4,4,5,5,6,6-Hexafluoro-9\a,9\b-
dimethyl-2,8-diphenyl-5,6,9a,9b-tetrahydro-
4H-cyclopenta[e]benzo[2,1-b:3,4-b']dithiophene
;
_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
_cell_angle_alpha                94.45(3)
_cell_angle_beta                 95.89(3)
_cell_angle_gamma                60.07(3)
_cell_formula_units_Z            2
_cell_length_a                   11.770(4)
_cell_length_b                   12.023(5)
_cell_length_c                   9.626(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      16
_cell_volume                     1173.7(8)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
;SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo,
Guagliardi & Polidori, 1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4204
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type
;
empirical via \y scans (North, A. T. C., Phillips,
D. C. & Mathews, F. S., 1968)
;
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .274
_refine_diff_density_min         -.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/\s^2^(Fo^2^)+( 0.0830P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1538
_refine_ls_wR_factor_obs         0.1263
_reflns_number_observed          2593
_reflns_number_total             3987
_reflns_observed_criterion       \s(I)
_cod_data_source_file            ja993181h_3.cif
_cod_data_source_block           comp1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/\s^2^(Fo^2^)+(
0.0830P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/\s^2^(Fo^2^)+( 0.0830P)^2^+0.0901P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1173.7(7)
_cod_database_code               4116013