The aldimine effect in bis(imino)pyridine complexes: non-planar nickel(I) complexes of a bis(aldimino)pyridine ligand
Blake R. Reed; Sebastian A. Stoian; Richard L. Lord; Stanislav Groysman; Chem.Commun. 51 (2015) 6496–; doi:10.1039/C5cc00203F

data_7116902
_publ_section_title
;
 The aldimine effect in bis(imino)pyridine complexes: non-planar nickel(I)
 complexes of a bis(aldimino)pyridine ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              6496
_journal_paper_doi               10.1039/C5cc00203F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C39 H47 Cl N3 Ni O2'
_chemical_formula_weight         683.96
_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
_audit_update_record
;
2014-12-19 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                87.490(3)
_cell_angle_beta                 75.776(2)
_cell_angle_gamma                85.562(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7349(5)
_cell_length_b                   12.3308(7)
_cell_length_c                   15.6197(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1811.45(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49443
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0631P)^2^+3.0932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                7875
_reflns_number_total             8948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00203f2.cif
_cod_data_source_block           sg456_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116902