Synthetic, Structural, and Thermochemical Studies of N-Heterocyclic Carbene (NHC) and Tertiary Phosphine Ligands in the [(L)2Ni(CO)2] (L = PR3, NHC) System
Scott, Natalie M.; Clavier, Hervé; Mahjoor, Parisa; Stevens, Edwin D.; Nolan, Steven P.; Organometallics 27 (2008) 3181–; doi:10.1021/om8001125

data_4071335
_publ_section_title
;
 Synthetic, Structural, and Thermochemical Studies of N-Heterocyclic
 Carbene (NHC) and Tertiary Phosphine Ligands in the [(L)2Ni(CO)2] (L =
 PR3, NHC) System
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3181
_journal_paper_doi               10.1021/om8001125
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C32 H48 N4 Ni O2'
_chemical_formula_weight         579.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.358(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1412(18)
_cell_length_b                   18.133(3)
_cell_length_c                   16.174(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3179.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6022
_diffrn_reflns_theta_full        17.50
_diffrn_reflns_theta_max         17.50
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.643
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          1.353
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.9853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1674
_reflns_number_total             1991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001125-file001.cif
_cod_data_source_block
c:\docume~1\owner\mydocu~1\natsdo~1\neworl~1\nol134~1\nol134
_cod_database_code               4071335