1,2-Bis (3,5-dimethyl dithioene [3,2-b:2′,3′-d]thiophene -2-yl) perfluorocyclopentene: synthesis and photochromic reaction in solution and LB films
Lin, Hui; Xu, Wei; Zhu, Daoben; Journal of Materials Chemistry 20 (2010) 884–; doi:10.1039/b913149c

data_7211710
_publ_section_title
;
 1,2-Bis (3,5-dimethyl dithioene [3,2-b:2&#x2032;,3&#x2032;-d]thiophene
 -2-yl) perfluorocyclopentene: synthesis and photochromic reaction in
 solution and LB films
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              884
_journal_paper_doi               10.1039/b913149c
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         'C25 H14 F6 S6'
_chemical_formula_sum            'C25 H14 F6 S6'
_chemical_formula_weight         620.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.850(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.925(4)
_cell_length_b                   6.9672(8)
_cell_length_c                   23.953(3)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     4920.4(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19211
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                3864
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913149c.txt
_cod_data_source_block           shelxl
_cod_database_code               7211710