The irreversible thermo-bleaching function of a photochromic diarylethene having trimethylsilyl groups
Kobatake, Seiya; Imagawa, Hiroyuki; Nakatani, Hidenori; Nakashima, Seiichiro; New Journal of Chemistry 33 (2009) 1362–; doi:10.1039/b822372f

data_7053779
_publ_section_title
;
 The irreversible thermo-bleaching function of a photochromic diarylethene
 having trimethylsilyl groups
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1362
_journal_paper_doi               10.1039/b822372f
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C28 H22 F6 S2 Si'
_chemical_formula_sum            'C28 H22 F6 S2 Si'
_chemical_formula_weight         564.67
_chemical_name_systematic
;
2-(6,6,7,7,8,8-Hexafluoro-2-phenyl-4-trimethylsilanyl-
7,8-dihydro-6H-3-thia-as-indacen-5-yl)-1-phenyl-
ethenethiol
;
_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                 94.73(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.994(12)
_cell_length_b                   16.162(15)
_cell_length_c                   23.68(2)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      3.1
_cell_volume                     5337(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_sigmaI/netI    0.2117
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13639
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.2809
_refine_ls_R_factor_gt           0.1241
_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^)+(0.1866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                1713
_reflns_number_total             5741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822372fsup1.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7053779