Homoleptic complexes of cobalt(0) and nickel(0,I) with 1,1'-bis(diphenylphosphino)ferrocene (dppf): synthesis and characterization.
Pilloni, Giuseppe; Toffoletti, Antonio; Bandoli, Giuliano; Longato, Bruno; Inorganic chemistry 45 (2006) 10321–10328; doi:10.1021/ic061185z

data_4350548
_publ_section_title
;
 Homoleptic complexes of cobalt(0) and nickel(0,I) with
 1,1'-bis(diphenylphosphino)ferrocene (dppf): synthesis and
 characterization.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10321
_journal_page_last               10328
_journal_paper_doi               10.1021/ic061185z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C82 H72 F6 Fe2 Ni P5'
_chemical_formula_weight         1496.66
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'heavy-atom methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.210(4)
_cell_length_b                   21.279(5)
_cell_length_c                   27.345(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      8.8
_cell_volume                     14087(5)
_computing_cell_refinement       'X-RED (Stoe & Cie GmbH, 1997)'
_computing_data_collection       'X-RED (Stoe & Cie GmbH, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie GmbH, 1997)'
_computing_molecular_graphics    'SHELXTL NT Ver. 5.10 (Bruker, 1999)'
_computing_publication_material  'SHELXTL NT Ver. 5.10 (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL NT Ver. 5.10 (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE AED4 diffractometer'
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9199
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        'up to 10%'
_diffrn_standards_interval_count 150
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboids
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         9199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.247
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+191.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                5803
_reflns_number_total             9199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061185zsi20060628_111011.cif
_cod_data_source_block           bandver
_cod_original_sg_symbol_H-M      'Pbca (No. 61)'
_cod_database_code               4350548