Spectroscopic Evidence for Redox Isomerism in the 1,4-Diethynylbenzene-Bridged Heterobimetallic Cation [{Fe(dppe)Cp*}(μ-C≡CC6H4C≡C){Mo(dppe)(η-C7H7)}]PF6
Fitzgerald, Emma C.; Ladjarafi, Abdelkader; Brown, Neil J.; Collison, David; Costuas, Karine; Edge, Ruth; Halet, Jean-François; Justaud, Frédéric; Low, Paul J.; Meghezzi, Hacène; Roisnel, Thierry; Whiteley, Mark W.; Lapinte, Claude; Organometallics 30 (2011) 4180–; doi:10.1021/om200488b

data_4064998
_publ_section_title
;
 Spectroscopic Evidence for Redox Isomerism in the
 1,4-Diethynylbenzene-Bridged Heterobimetallic Cation
 [{Fe(dppe)Cp*}(\m-C\\tb CC6H4C\\tb C){Mo(dppe)(\h-C7H7)}]PF6
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4180
_journal_paper_doi               10.1021/om200488b
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C79 H74 Fe Mo P4, 1.5(C6 H6)'
_chemical_formula_sum            'C88 H83 Fe Mo P4'
_chemical_formula_weight         1416.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2010-09-24T18:03:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.477(2)
_cell_length_b                   24.103(2)
_cell_length_c                   31.649(4)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     14858(3)
_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),
           CRYSCAL (T. Roisnel, local program)
;
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0747
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79719
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_platon_squeeze_details
;
;
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         16954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+65.1397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.245
_reflns_number_gt                11075
_reflns_number_total             16954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200488b_si_002.cif
_cod_data_source_block           job2
_cod_database_code               4064998