Intramolecular d10-d10Interactions in a Ni6C(CO)9(AuPPh3)4 Bimetallic Nickel-Gold Carbide Carbonyl Cluster
Iacopo Ciabatti; Cristina Femoni; Maria Carmela Iapalucci; Andrea Ienco; Giuliano Longoni; Gabriele Manca; Stefano Zacchini; Inorganic Chemistry 52 (2013) 10559–10565; doi:10.1021/ic401540s

data_4336050
_publ_section_title
;
 Intramolecular d10-d10Interactions in a Ni6C(CO)9(AuPPh3)4 Bimetallic
 Nickel-Gold Carbide Carbonyl Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10559
_journal_page_last               10565
_journal_paper_doi               10.1021/ic401540s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C89 H74 Au4 Ni6 O10 P4'
_chemical_formula_weight         2567.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.978(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.493(2)
_cell_length_b                   22.922(4)
_cell_length_c                   24.490(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.0825
_cell_measurement_theta_min      2.2105
_cell_volume                     8696(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82307
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    8.117
_exptl_absorpt_correction_T_max  0.4425
_exptl_absorpt_correction_T_min  0.3228
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       plate
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.952
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         15347
_refine_ls_number_restraints     514
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+12.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                9455
_reflns_number_total             15347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401540s_si_003.cif
_cod_data_source_block           p21n
_cod_database_code               4336050