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_7116904
_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            'C37 H49 Br N3 Ni O1.5'
_chemical_formula_weight         698.41
_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                111.974(4)
_cell_angle_beta                 99.695(3)
_cell_angle_gamma                101.376(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7274(10)
_cell_length_b                   14.2320(15)
_cell_length_c                   14.9719(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1816.3(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30741
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.7316
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+5.2596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                5114
_reflns_number_total             7121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00203f2.cif
_cod_data_source_block           sg496_0m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H49 Br N3 Ni O1.50'
_cod_database_code               7116904