Remarkable switching behavior of bimodally stimuli-responsive photochromic dithienylethenes with redox-active organometallic attachments.
Motoyama, Keiko; Koike, Takashi; Akita, Munetaka; Chemical communications (Cambridge, England)  (2008) 5812–5814; doi:10.1039/b809318k

data_7103525
_publ_section_title
;
 Remarkable switching behavior of bimodally stimuli-responsive
 photochromic dithienylethenes with redox-active organometallic
 attachments.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5812
_journal_page_last               5814
_journal_paper_doi               10.1039/b809318k
_journal_year                    2008
_chemical_formula_moiety         'C63 H48 F6 Fe2 O2 P2 S2 '
_chemical_formula_sum            'C63 H48 F6 Fe2 O2 P2 S2'
_chemical_formula_weight         1188.82
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.607(6)
_cell_length_b                   16.521(9)
_cell_length_c                   20.230(10)
_cell_measurement_reflns_used    16681
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2832(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22615
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.72
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3973
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                3973
_reflns_number_total             6387
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b809318k.txt
_cod_data_source_block           compound/2Fe/1034_
_cod_original_formula_sum        'C63 H48 F6 Fe2 O2 P2 S2 '
_cod_database_code               7103525