Dispersion Force Stabilized Two-Coordinate Transition Metal-Amido Complexes of the -N(SiMe3)Dipp (Dipp = C6H3-2,6-Pri2) Ligand: Structural, Spectroscopic, Magnetic, and Computational Studies
Chun-Yi Lin; Jing-Dong Guo; James C. Fettinger; Shigeru Nagase; Fernande Grandjean; Gary J. Long; Nicholas F. Chilton; Philip P. Power; Inorganic Chemistry 52 (2013) 13584–13593; doi:10.1021/ic402105m

data_4336874
_publ_section_title
;
 Dispersion Force Stabilized Two-Coordinate Transition Metal-Amido
 Complexes of the -N(SiMe3)Dipp (Dipp = C6H3-2,6-Pri2) Ligand: Structural,
 Spectroscopic, Magnetic, and Computational Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13584
_journal_page_last               13593
_journal_paper_doi               10.1021/ic402105m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H52 N2 Ni Si2'
_chemical_formula_sum            'C30 H52 N2 Ni Si2'
_chemical_formula_weight         555.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.0650(16)
_cell_angle_beta                 92.5472(17)
_cell_angle_gamma                114.3641(16)
_cell_formula_units_Z            1
_cell_length_a                   8.9104(13)
_cell_length_b                   9.1955(13)
_cell_length_c                   10.9978(16)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.51
_cell_volume                     794.0(2)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11794
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         1.914
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       Block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.1336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402105m_si_002_2.cif
_cod_data_source_block           CYL005
_cod_database_code               4336874
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2013-4
_shelx_res_checksum              94055