Invisible photochromism of diarylethene derivatives.
Fukaminato, Tuyoshi; Tanaka, Masaaki; Kuroki, Lumi; Irie, Masahiro; Chemical communications (Cambridge, England)  (2008) 3924–3926; doi:10.1039/b804137g

data_7103296
_publ_section_title
;
 Invisible photochromism of diarylethene derivatives.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3924
_journal_page_last               3926
_journal_paper_doi               10.1039/b804137g
_journal_year                    2008
_chemical_formula_sum            'C27 H18 F6 O4 S2'
_chemical_formula_weight         584.55
_chemical_name_common
;1,2-Bis(3-methyl-5phenylthien-1,1dioxa-2-yl)-
perfluorocyclopentene
;
_chemical_name_systematic
;
1,2-Bis(3-methyl-5phenylthien-1,1dioxa-2-yl)-perfluorocyclopentene
;
_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-97
_cell_angle_alpha                70.2730(10)
_cell_angle_beta                 89.5390(10)
_cell_angle_gamma                61.6610(10)
_cell_formula_units_Z            4
_cell_length_a                   13.0067(11)
_cell_length_b                   13.4973(11)
_cell_length_c                   18.0024(15)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    123
_cell_volume                     2573.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      123
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22619
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9351
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0747
_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^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                4992
_reflns_number_total             7520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804137g.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103296