Photo- and electro-chromic organometallics with dithienylethene (DTE) linker, L(2)CpM-DTE-MCpL(2): Dually stimuli-responsive molecular switch.
Motoyama, Keiko; Li, Huifang; Koike, Takashi; Hatakeyama, Makoto; Yokojima, Satoshi; Nakamura, Shinichiro; Akita, Munetaka; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10643–10657; doi:10.1039/c1dt10727e

data_7016791
_publ_section_title
;
 Photo- and electro-chromic organometallics with dithienylethene (DTE)
 linker, L(2)CpM-DTE-MCpL(2): Dually stimuli-responsive molecular
 switch.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10643
_journal_page_last               10657
_journal_paper_doi               10.1039/c1dt10727e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C79 H70 F6 Fe2 P4 S2 '
_chemical_formula_sum            'C79 H70 F6 Fe2 P4 S2'
_chemical_formula_weight         1433.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Dec 14 16:27:18 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 102.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.566(9)
_cell_length_b                   8.579(3)
_cell_length_c                   38.08(2)
_cell_measurement_reflns_used    16578
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     6865(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_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_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  0.099
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            25083
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.56
_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   0.765
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4204
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          -0.0010
_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_ref         0.1471
_reflns_number_gt                4204
_reflns_number_total             7123
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c1dt10727e.txt
_cod_data_source_block           1027_FeCp'dppe_open
_cod_original_cell_volume        6865(4)
_cod_original_formula_sum        'C79 H70 F6 Fe2 P4 S2 '
_cod_database_code               7016791