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_4086959
_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            'C27.33333 H32.33333 Br N3.66667 Ni O0.66667'
_chemical_formula_weight         561.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.771(2)
_cell_angle_beta                 107.782(2)
_cell_angle_gamma                96.691(2)
_cell_formula_units_Z            6
_cell_length_a                   15.8492(6)
_cell_length_b                   16.5968(7)
_cell_length_c                   18.1661(7)
_cell_measurement_reflns_used    15743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      1.45
_cell_volume                     4151.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95866
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.8993
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         15743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+5.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                11723
_reflns_number_total             15743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00793_si_001.cif
_cod_data_source_block           sg689_0m_compound_2bBr
_cod_depositor_comments
;
Adding full bibliography for 4086958--4086964.cif.

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C82 H97 Br3 N11 Ni3 O2'
_cod_original_formula_weight         1684.57
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086959