A Trinickel Dipyridylamido Complex with Metal-Metal Bonding Interaction: Prelude to Polynickel Molecular Wires and Devices?
John F. Berry; F. Albert Cotton; Lee M. Daniels; Carlos A. Murillo; Journal of the American Chemical Society 124 (2002) 3212–3213; doi:10.1021/ja025543i

data_4114710
_publ_section_title
;
 A Trinickel Dipyridylamido Complex with Metal-Metal Bonding Interaction:
 Prelude to Polynickel Molecular Wires and Devices?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3212
_journal_page_last               3213
_journal_paper_doi               10.1021/ja025543i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C45 H42 Cl10 F18 N12 Ni3 P3'
_chemical_formula_weight         1716.45
_chemical_name_common            'Ni3(C10H8N3)4(PF6)3 (CH2Cl2)5'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 111.509(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.072(2)
_cell_length_b                   11.8337(11)
_cell_length_c                   25.771(2)
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.7
_cell_measurement_theta_min      4.9
_cell_volume                     6546.2(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32830
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'navy blue'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.658
_exptl_crystal_size_mid          0.568
_exptl_crystal_size_min          0.449
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         11466
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.060P)^2^+28.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                9582
_reflns_number_total             11466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025543i_s3.cif
_cod_data_source_block           xl
_cod_original_cell_volume        6546.2(11)
_cod_database_code               4114710