Iron versus Ruthenium: Dramatic Changes in Electronic Structure Result from Replacement of One Fe by Ru in [{Cp*(dppe)Fe}-CC-CC-{Fe(dppe)Cp*}]n+(n= 0, 1, 2)
Bruce, Michael I.; Costuas, Karine; Davin, Thomas; Ellis, Benjamin G.; Halet, Jean-François; Lapinte, Claude; Low, Paul J.; Smith, Mark E.; Skelton, Brian W.; Toupet, Loic; White, Allan H.; Organometallics 24 (2005) 3864–; doi:10.1021/om050293a

data_4075920
_publ_section_title
;
 Iron versus Ruthenium:&#x00A0; Dramatic Changes in Electronic Structure
 Result from Replacement of One Fe by Ru in
 [{Cp*(dppe)Fe}-CC-CC-{Fe(dppe)Cp*}]n+(n= 0, 1, 2)
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3864
_journal_paper_doi               10.1021/om050293a
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C81 H74 Fe P4 Ru, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C81.5 H75 Cl Fe P4 Ru'
_chemical_formula_weight         1370.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.484(3)
_cell_angle_beta                 86.577(3)
_cell_angle_gamma                76.503(3)
_cell_formula_units_Z            2
_cell_length_a                   12.246(2)
_cell_length_b                   15.975(3)
_cell_length_c                   17.889(3)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.5
_cell_volume                     3355.3(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .067
_diffrn_reflns_av_sigmaI/netI    .134
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33967
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .622
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .961
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     818
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          .103
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .032
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .083
_refine_ls_wR_factor_ref         .07
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         17.577
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                7387
_reflns_number_total             11756
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            om050293asi20050418_054435.cif
_cod_data_source_block           8(0.5CH2Cl2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C81.5 H75 Cl1 Fe1 P4 Ru1'
_cod_database_code               4075920