Photochromism of 1,2-Bis(2,5-dimethyl-3-thienyl)perfluoro- cyclopentene in a Single Crystalline Phase
Seiya Kobatake; Taro Yamada; Kingo Uchida; Nobuo Kato; Masahiro Irie; Journal of the American Chemical Society 121 (1999) 2380–2386; doi:10.1021/ja983717j

data_4116322
_publ_section_title
;
 Photochromism of 1,2-Bis(2,5-dimethyl-3-thienyl)perfluoro- cyclopentene
 in a Single Crystalline Phase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2380
_journal_page_last               2386
_journal_paper_doi               10.1021/ja983717j
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C17 H14 F6 S2'
_chemical_formula_weight         396.40
_chemical_name_systematic
;\
8,8,9,9,10,10-hexafluoro-1,2,4,14-tetramethyl-3,15-\
dithiatetracyclo[10.3.0.0^2,6^.0^7,11^]pentadeca-4,6(7),11(12),13-tetraene
;
_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                 104.891(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3533(15)
_cell_length_b                   24.750(6)
_cell_length_c                   11.460(3)
_cell_measurement_temperature    304(2)
_cell_volume                     1741.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12386
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.76229
_exptl_absorpt_correction_T_min  0.60594
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details
;
 Ellipsoidal absorption correction was applied empirically by using the
program XPREP (Bruker SHELXTL package)
 with the value mu*t = 0.162
;
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+4.0943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                1822
_reflns_number_total             3739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja983717j_2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the '<', '>' symbols with the '^' symbol. This is the preferred way of
 denoting superscript symbols in CIF files.

 Antanas Vaitkus,
 2018-10-12
;
_cod_original_cell_volume        1741.6(7)
_cod_database_code               4116322