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_7016789
_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         'C30 H20 Cl2 F6 Fe2 O4 S2 '
_chemical_formula_sum            'C30 H20 Cl2 F6 Fe2 O4 S2'
_chemical_formula_weight         805.20
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             'Tue Oct 31 22:12:38 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.64(1)
_cell_length_b                   13.514(8)
_cell_length_c                   11.361(7)
_cell_measurement_reflns_used    15016
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3169(3)
_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    DirectMethod
_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  0.040
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25803
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.687
_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         1.13
_refine_diff_density_min         -1.21
_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   1.924
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3219
_refine_ls_R_factor_gt           0.0580
_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         0.2261
_reflns_number_gt                3219
_reflns_number_total             3624
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c1dt10727e.txt
_cod_data_source_block           1021_FeCp(CO)2_open
_cod_original_formula_sum        'C30 H20 Cl2 F6 Fe2 O4 S2 '
_cod_database_code               7016789