Synthesis, Structures, Dynamics, and Ethylene Polymerization Activity of Nickel Complexes Containing anortho-Methoxy-aryl Diphosphine Ligand
Lavanant, Laurent; Rodrigues, Anne-Sophie; Kirillov, Evgueni; Carpentier, Jean-François; Jordan, Richard F.; Organometallics 27 (2008) 2107–; doi:10.1021/om701215s

data_4071026
_publ_section_title
;
 Synthesis, Structures, Dynamics, and Ethylene Polymerization Activity of
 Nickel Complexes Containing anortho-Methoxy-aryl Diphosphine Ligand
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2107
_journal_paper_doi               10.1021/om701215s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C69 H84 Br4 Cl6 N2 Ni2 O8 P4'
_chemical_formula_weight         1843.02
_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                 90.563(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.072(5)
_cell_length_b                   18.123(4)
_cell_length_c                   21.659(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7878(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75435
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.6548
_exptl_absorpt_correction_T_min  0.5206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         13908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                10263
_reflns_number_total             13908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701215s-file002.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        7879(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4071026