Photoinduced shape changes of diarylethene single crystals: correlation between shape changes and molecular packing.
Kuroki, Lumi; Takami, Shizuka; Yoza, Kenji; Morimoto, Masakazu; Irie, Masahiro; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 9 (2010) 221–225; doi:10.1039/b9pp00093c

data_1515912
_publ_section_title
;
 Photoinduced shape changes of diarylethene single crystals: correlation
 between shape changes and molecular packing.
;
_journal_issue                   2
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              221
_journal_page_last               225
_journal_paper_doi               10.1039/b9pp00093c
_journal_volume                  9
_journal_year                    2010
_chemical_formula_sum            'C29 H22 F6 S2'
_chemical_formula_weight         548.61
_chemical_name_common
;
1,2-bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene
(88%) and 1,2-diethyl-8,8,9,9,10,10-hexafluoro-4,14-diphenyl-3,15-
dithiatetracyclo-(10.3.0.0<2,6>.0<7,11>) pentadeca-4,6(7),11(12),13-
tetraene (12%)
;
_chemical_name_systematic
;
1,2-bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene (88%) and
1,2-diethyl-8,8,9,9,10,10-hexafluoro-4,14-diphenyl-3,15-dithiatetracyclo-
[10.3.0.0<2,6>.0<7,11>] pentadeca-4,6(7),11(12),13-tetraene (12%)
;
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.30(3)
_cell_length_b                   11.026(18)
_cell_length_c                   10.542(18)
_cell_measurement_temperature    100
_cell_volume                     2592(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1613
_diffrn_reflns_av_sigmaI/netI    0.2026
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2224
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         18.84
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.2251
_refine_ls_R_factor_gt           0.1009
_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          0.2138
_refine_ls_wR_factor_ref         0.2612
_reflns_number_gt                439
_reflns_number_total             1010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9pp00093c.txt
_cod_data_source_block           1am'
_cod_original_cell_volume        2593(7)
_cod_database_code               1515912