Photochromism of Mixed Crystals Containing Bisthienyl-, Bisthiazolyl-, and Bisoxazolylethene Derivatives
Shizuka Takami; Lumi Kuroki; Masahiro Irie; Journal of the American Chemical Society 129 (2007) 7319–7326; doi:10.1021/ja068786+

data_4111338
_publ_contact_author
;Prof. Masahiro Irie
Department of Chemistry and Biochemistry
Graduate School of Engineering, Kyushu University
Hakozaki 6-10-1, Higashi-ku, Fukuoka, Japan
;
_publ_contact_author_email       ' irie@cstf.kyushu-u.ac.jp'
_publ_contact_author_fax         ' 81(92)6423557 '
_publ_contact_author_phone       ' 81(92)6424130 '
_publ_section_title
;
 Photochromism of Mixed Crystals Containing Bisthienyl-, Bisthiazolyl-,
 and Bisoxazolylethene Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7319
_journal_page_last               7326
_journal_paper_doi               10.1021/ja068786+
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C26.46 H17.46 F6 N0.54 S2'
_chemical_formula_weight         521.07
_chemical_name_systematic
; 
1,2-bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene (73%) 
and 1,2-bis(5-methyl-2-phenyl-4-thiazolyl)perfluorocyclopentene (27%)
;
_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                81.763(3)
_cell_angle_beta                 82.255(3)
_cell_angle_gamma                82.303(3)
_cell_formula_units_Z            4
_cell_length_a                   11.808(3)
_cell_length_b                   13.568(3)
_cell_length_c                   14.917(3)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.212
_cell_measurement_theta_min      3.4565
_cell_volume                     2327.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24011
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.2672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                6336
_reflns_number_total             9266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068786si20070311_095434_2.cif
_cod_data_source_block           Mixed_crystal(1a/2a-b)
_cod_original_cell_volume        2327.5(8)
_cod_database_code               4111338