Coordination Chemistry and Reactivity of Bis(aldimino)pyridine Nickel Complexes in Four Different Oxidation States
Reed, Blake R.; Yousif, Maryam; Lord, Richard L.; McKinnon, Meaghan; Rochford, Jonathan; Groysman, Stanislav; Organometallics 36 (2017) 582–; doi:10.1021/acs.organomet.6b00793

data_4086963
_publ_section_title
;
 Coordination Chemistry and Reactivity of Bis(aldimino)pyridine Nickel
 Complexes in Four Different Oxidation States
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              582
_journal_paper_doi               10.1021/acs.organomet.6b00793
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C70.5 H78 N6 Ni2'
_chemical_formula_weight         1126.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.615(3)
_cell_length_b                   27.998(4)
_cell_length_c                   11.7119(17)
_cell_measurement_reflns_used    10086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.79
_cell_volume                     6432.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.1264
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55410
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.8845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0977
_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^)+(0.1074P)^2^+24.9493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2586
_reflns_number_gt                6217
_reflns_number_total             10086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00793_si_001.cif
_cod_data_source_block           sg641_compound_4a
_cod_depositor_comments
'Adding full bibliography for 4086958--4086964.cif.'
_cod_original_sg_symbol_H-M      P21212
_cod_original_formula_sum        'C70.50 H78 N6 Ni2'
_cod_database_code               4086963