Characterization of an Iron-Ruthenium Interaction in a Ferrocene Diamide Complex
Aaron G. Green; Matthew D. Kiesz; Jeremy V. Oria; Andrew G. Elliott; Andrew K. Buechler; Johannes Hohenberger; Karsten Meyer; Jeffrey I. Zink; Paula L. Diaconescu; Inorganic Chemistry 52 (2013) 5603–5610; doi:10.1021/ic400773s

data_4334801
_publ_section_title
;
 Characterization of an Iron-Ruthenium Interaction in a Ferrocene Diamide
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5603
_journal_page_last               5610
_journal_paper_doi               10.1021/ic400773s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C46 H40 Fe N2 P2 Ru'
_chemical_formula_weight         839.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.890(2)
_cell_angle_beta                 76.215(2)
_cell_angle_gamma                78.924(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1122(17)
_cell_length_b                   19.886(3)
_cell_length_c                   20.054(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4194.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.893
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         23156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+1.9592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                18127
_reflns_number_total             23156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400773s_si_003_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4194.2(11)
_cod_database_code               4334801