Ni-Fe and Pd-Fe Interactions in Nickel(II) and Palladium(II) Complexes of a Ferrocene-Bridged Bis(imidazolin-2-imine) Ligand.
Jess, Kristof; Baabe, Dirk; Bannenberg, Thomas; Brandhorst, Kai; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias; Inorganic chemistry 54 (2015) 12032–12045; doi:10.1021/acs.inorgchem.5b02457

data_4346971
_publ_section_title
;
 Ni-Fe and Pd-Fe Interactions in Nickel(II) and Palladium(II) Complexes of
 a Ferrocene-Bridged Bis(imidazolin-2-imine) Ligand.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12032
_journal_page_last               12045
_journal_paper_doi               10.1021/acs.inorgchem.5b02457
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C66 H100 Cl10 Fe2 N12 Pd3'
_chemical_formula_weight         1846.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                64.701(4)
_cell_angle_beta                 77.450(4)
_cell_angle_gamma                86.256(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5188(4)
_cell_length_b                   21.3194(9)
_cell_length_c                   21.5891(9)
_cell_measurement_reflns_used    15750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7880
_cell_measurement_theta_min      2.5850
_cell_volume                     3864.5(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            131919
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44)  
;
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.063
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0380P)^2^+1.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                11549
_reflns_number_total             15773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02457_si_002.cif
_cod_data_source_block           kress05
_cod_database_code               4346971