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_4346975
_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            'C35 H57 B2 F8 Fe N6 Ni P'
_chemical_formula_weight         881.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8281(4)
_cell_length_b                   10.0532(2)
_cell_length_c                   23.8833(5)
_cell_measurement_reflns_used    17077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5750
_cell_measurement_theta_min      2.3430
_cell_volume                     4037.86(15)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)  
;
_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 0.970
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            119146
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0483P)^2^+5.2007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                9352
_reflns_number_total             12106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02457_si_002.cif
_cod_data_source_block           kress43
_cod_original_cell_volume        4037.88(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346975