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_4334800
_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 H42 Cl2 Fe N2 P2 Ru'
_chemical_formula_weight         912.58
_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                89.530(2)
_cell_angle_beta                 71.884(2)
_cell_angle_gamma                86.422(2)
_cell_formula_units_Z            2
_cell_length_a                   11.108(2)
_cell_length_b                   12.220(3)
_cell_length_c                   15.365(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1978.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.903
_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  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         11024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+1.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                10386
_reflns_number_total             11024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400773s_si_003_1.cif
_cod_data_source_block           1
_cod_database_code               4334800