Synthesis and Electronic Structure of Dissymmetrical, Naphthalene-Bridged Sandwich Complexes [Cp′Fe(μ-C10H8)MCp*]x(x= 0, +1; M = Fe, Ru; Cp′ = η5-C5H2-1,2,4-tBu3; Cp* = η5-C5Me5)
Malberg, Jennifer; Lupton, Elizabeth; Schnöckelborg, Eva-Maria; de Bruin, Bas; Sutter, Jörg; Meyer, Karsten; Hartl, František; Wolf, Robert; Organometallics 32 (2013) 6040–; doi:10.1021/om4005862

data_4081577
_publ_section_title
;
 Synthesis and Electronic Structure of Dissymmetrical, Naphthalene-Bridged
 Sandwich Complexes [Cp&#x2032;Fe(\m-C10H8)MCp*]x(x= 0, +1; M = Fe, Ru;
 Cp&#x2032; = \h5-C5H2-1,2,4-tBu3; Cp* = \h5-C5Me5)
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6040
_journal_paper_doi               10.1021/om4005862
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C37 H52 Fe Ru'
_chemical_formula_weight         653.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 89.984(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2059(11)
_cell_length_b                   24.692(3)
_cell_length_c                   13.9429(16)
_cell_measurement_reflns_used    6454
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.21
_cell_volume                     3169.4(7)
_computing_cell_refinement       'APEX2(Bruker AXS, 2007)'
_computing_data_collection       'APEX2(Bruker AXS, 2007)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2007 )'
_computing_molecular_graphics
;
 ?
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 ?
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34235
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9188
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+1.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                7000
_reflns_number_total             8234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4005862_si_002.cif
_cod_data_source_block           4_FeRu
_cod_original_cell_volume        3169.4(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4081577