Intramolecular Optical Electron Transfer in Mixed-Valent Dinuclear Iron−Ruthenium Complexes Featuring a 1,4-Diethynylaryl Spacer
Gauthier, Nicolas; Olivier, Céline; Rigaut, Stéphane; Touchard, Daniel; Roisnel, Thierry; Humphrey, Mark G.; Paul, Frédéric; Organometallics 27 (2008) 1063–; doi:10.1021/om700584m

data_4070544
_publ_section_title
;
 Intramolecular Optical Electron Transfer in Mixed-Valent Dinuclear
 Iron&#x2212;Ruthenium Complexes Featuring a 1,4-Diethynylaryl Spacer
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1063
_journal_paper_doi               10.1021/om700584m
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H52 Cl  F P4 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H56 Cl5 F P4 Ru'
_chemical_formula_weight         1222.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-11-08T18:05:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.962(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0228(16)
_cell_length_b                   17.5293(17)
_cell_length_c                   23.478(2)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.11
_cell_measurement_wavelength     0.71073
_cell_volume                     5665.8(10)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43235
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.186
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+46.5334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                8075
_reflns_number_total             12775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700584m-file002.cif
_cod_data_source_block           job
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4070544