Difference in the Reactivities of H- and Me-Substituted Dinucleating Bis(iminopyridine) Ligands with Nickel(0)
Bheemaraju, Amarnath; Lord, Richard L.; Müller, Peter; Groysman, Stanislav; Organometallics 31 (2012) 2120–; doi:10.1021/om300067z

data_4076590
_publ_section_title
;
 Difference in the Reactivities of H- and Me-Substituted Dinucleating
 Bis(iminopyridine) Ligands with Nickel(0)
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              2120
_journal_paper_doi               10.1021/om300067z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C19.5 H26.25 N1.5 Ni0.75 O0.75'
_chemical_formula_weight         343.92
_chemical_name_common            Ni2Lig2
_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                91.4460(10)
_cell_angle_beta                 97.4100(10)
_cell_angle_gamma                103.8740(10)
_cell_formula_units_Z            8
_cell_length_a                   13.7434(11)
_cell_length_b                   16.1755(13)
_cell_length_c                   16.5521(14)
_cell_measurement_temperature    100(2)
_cell_volume                     3536.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73874
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_correction_T_min  0.8172
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.806
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         17589
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0639P)^2^+3.9639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                13881
_reflns_number_total             17589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300067z_si_001.cif
_cod_data_source_block           11122_0m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.5 H26.25 N1.50 Ni0.75 O0.75'
_cod_database_code               4076590