Nickel and palladium phosphinimine-imine ligand complexes
Masuda, Jason D.; Wei, Pingrong; Stephan, Douglas W.; Dalton Transactions  (2003) 3500–; doi:10.1039/b306110h

data_7013278
_publ_section_title
;
 Nickel and palladium phosphinimine-imine ligand complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3500
_journal_paper_doi               10.1039/b306110h
_journal_year                    2003
_chemical_formula_sum            'C47 H64 Br2 Li N2 Ni O2 P'
_chemical_formula_weight         945.44
_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                81.631(10)
_cell_angle_beta                 74.457(12)
_cell_angle_gamma                67.997(9)
_cell_formula_units_Z            2
_cell_length_a                   11.284(6)
_cell_length_b                   13.404(7)
_cell_length_c                   18.234(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      2.0
_cell_volume                     2460(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10205
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.256594
_exptl_absorpt_correction_T_min  0.111712
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.185
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                3057
_reflns_number_total             6993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306110h.txt
_cod_data_source_block
'[Ni((C6H3i-Pr2)NC(Me)CHPPh2(NC6H3i-Pr2))(?-Br)2Li(THF)2]'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013278