Bimetallic Effects on Ethylene Polymerization in the Presence of Amines: Inhibition of the Deactivation by Lewis Bases
Madalyn R. Radlauer; Michael W. Day; Theodor Agapie; Journal of the American Chemical Society 134 (2012) 1478–1481; doi:10.1021/ja210990t

data_4117352
_publ_section_title
;
 Bimetallic Effects on Ethylene Polymerization in the Presence of Amines:
 Inhibition of the Deactivation by Lewis Bases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1478
_journal_page_last               1481
_journal_paper_doi               10.1021/ja210990t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(C68 H86 N4 Ni2 O2), C5 H12'
_chemical_formula_sum            'C70.5 H92 N4 Ni2 O2'
_chemical_formula_weight         1144.90
_chemical_name_systematic
;
 ?
;
_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                70.258(3)
_cell_angle_beta                 72.094(3)
_cell_angle_gamma                84.191(3)
_cell_formula_units_Z            4
_cell_length_a                   17.1455(10)
_cell_length_b                   18.0109(10)
_cell_length_c                   23.4009(13)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.28
_cell_volume                     6472.1(7)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 14 settings'
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1555
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            183655
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.8539
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red/orange
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_exptl_crystal_description       Plate
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_refine_diff_density_min         -1.323
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_refine_ls_hydrogen_treatment    Riding
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_refine_ls_number_reflns         29934
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_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                15102
_reflns_number_total             29934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210990t_si_003.cif
_cod_data_source_block           mrr18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        6472.1(6)
_cod_original_formula_sum        'C70.50 H92 N4 Ni2 O2'
_cod_database_code               4117352