Multicolor Photochromism of Two- and Three-Component Diarylethene Crystals
Masakazu Morimoto; Seiya Kobatake; Masahiro Irie; Journal of the American Chemical Society 125 (2003) 11080–11087; doi:10.1021/ja035277o

data_4114132
_publ_section_title
;
 Multicolor Photochromism of Two- and Three-Component Diarylethene
 Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11080
_journal_page_last               11087
_journal_paper_doi               10.1021/ja035277o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C17 H14 F6 S2'
_chemical_formula_sum            'C17 H14 F6 S2'
_chemical_formula_weight         396.40
_chemical_name_systematic
; 
A mixture of 1,2-bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene 
and 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene
;
_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                 92.669(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.096(10)
_cell_length_b                   17.406(15)
_cell_length_c                   16.336(14)
_cell_measurement_reflns_used    8723
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.69
_cell_volume                     3436(5)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19929
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        3.4
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.646
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.4343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5335
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035277osi20030627_010727_1.cif
_cod_data_source_block           1a/2a-beta
_cod_database_code               4114132