Mono- and Bimetallic (NacNac)Ni Cyclopentadienyl Complexes†
Bai, Guangcai; Wei, Pingrong; Das, Anjan; Stephan, Douglas W.; Organometallics 25 (2006) 5870–; doi:10.1021/om060757k

data_4074559
_publ_section_title
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 Mono- and Bimetallic (NacNac)Ni Cyclopentadienyl Complexes&#x2020;
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_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5870
_journal_paper_doi               10.1021/om060757k
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C77 H103 N4 Ni2'
_chemical_formula_weight         1202.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.646(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.558(3)
_cell_length_b                   13.5604(14)
_cell_length_c                   20.873(2)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     7079.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1425
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16955
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.148880
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2596
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2955
_reflns_number_gt                2178
_reflns_number_total             5077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060757k.cif
_cod_data_source_block           '[((Nacnac)Ni)2(Cp)](C7H8)2'
_cod_original_cell_volume        7079.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4074559
_crystal_size_max                0.29