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

data_7013281
_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            'C46 H57 Br2 N2 Ni O0 P'
_chemical_formula_weight         887.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 105.303(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.932(7)
_cell_length_b                   13.976(7)
_cell_length_c                   23.942(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      2.0
_cell_volume                     4497(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18638
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.256582
_exptl_absorpt_correction_T_min  0.143924
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                3965
_reflns_number_total             6404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306110h.txt
_cod_data_source_block           NiBr2((C6H3i-Pr2)NC(Me)CH2PPh2(NC6H3i-Pr2))
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013281