Synthesis of New Polydentate Nitrogen Ligands and Their Use in Ethylene Polymerization in Conjunction with Iron(II) and Cobalt(II) Bis-halides and Methylaluminoxane
Barbaro, Pierluigi; Bianchini, Claudio; Giambastiani, Giuliano; Rios, Itzel Guerrero; Meli, Andrea; Oberhauser, Werner; Segarra, Anna M.; Sorace, Lorenzo; Toti, Alessandro; Organometallics 26 (2007) 4639–; doi:10.1021/om7005062

data_4073644
_publ_section_title
;
 Synthesis of New Polydentate Nitrogen Ligands and Their Use in Ethylene
 Polymerization in Conjunction with Iron(II) and Cobalt(II) Bis-halides
 and Methylaluminoxane
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4639
_journal_paper_doi               10.1021/om7005062
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C42 H45 Br2 Co N5'
_chemical_formula_weight         838.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-06-18T12:30:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.091(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5871(7)
_cell_length_b                   27.3894(14)
_cell_length_c                   16.7052(13)
_cell_measurement_temperature    213(2)
_cell_volume                     3855.6(5)
_computing_cell_refinement       'Oxford Diffraction software'
_computing_data_collection       'Oxford Diffraction software'
_computing_data_reduction        'Oxford Diffraction software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.792
_diffrn_measured_fraction_theta_max 0.792
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_av_unetI/netI     0.2026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29744
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1986)'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                4160
_reflns_number_total             8892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7005062-file003.cif
_cod_data_source_block           cobo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4073644