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_4111337
_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            'C25.46 H16.46 F6 N1.54 S2'
_chemical_formula_weight         522.06
_chemical_name_systematic
; 
1,2-bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene 
(23%) and 1,2-bis(5-methyl-2-phenyl-4-thiazolyl)perfluorocyclopentene (77%)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.575(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.091(3)
_cell_length_b                   24.868(12)
_cell_length_c                   12.256(6)
_cell_measurement_reflns_used    961
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.385
_cell_measurement_theta_min      2.3635
_cell_volume                     2109.4(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16348
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0700P)^2^+6.4159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                2675
_reflns_number_total             3605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068786si20070311_095434_1.cif
_cod_data_source_block           Mixed_crystal(1a/2a-a)
_cod_original_cell_volume        2109.3(17)
_cod_database_code               4111337