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_4075918
_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         'C76 H78 Fe1 P4 Ru1, C6 H6'
_chemical_formula_sum            'C82 H84 Fe P4 Ru'
_chemical_formula_weight         1350.39
_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                89.292(2)
_cell_angle_beta                 88.455(2)
_cell_angle_gamma                85.264(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9250(7)
_cell_length_b                   17.8920(10)
_cell_length_c                   17.6780(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      1.14
_cell_volume                     3442.3(4)
_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  .052
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70171
_diffrn_reflns_theta_full        29.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .567
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            deep_red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .22
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.466
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.565
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     794
_refine_ls_number_reflns         15475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .14
_refine_ls_wR_factor_ref         .098
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         17.767
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                15475
_reflns_number_total             18222
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            om050293asi20050418_054435.cif
_cod_data_source_block           7.C6H6
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C82 H84 Fe1 P4 Ru1'
_cod_database_code               4075918