β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis
Chiu, Hsin-Chun; Pearce, Adam J.; Dunn, Peter L.; Cramer, Christopher J.; Tonks, Ian A.; Organometallics 35 (2016) 2076–; doi:10.1021/acs.organomet.6b00256

data_4086537
_publ_section_title
;
 \b-Oxo-\d-diimine Nickel Complexes: A Comparison of Tautomeric Active
 Species in Ethylene Polymerization Catalysis
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2076
_journal_paper_doi               10.1021/acs.organomet.6b00256
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C37 H51 N3 Ni O'
_chemical_formula_sum            'C37 H51 N3 Ni O'
_chemical_formula_weight         612.51
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_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SADABS, R. Blessing, 1995'
_diffrn_measurement_method       'area detector, omega scans per phi'
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_diffrn_reflns_theta_max         77.614
_diffrn_reflns_theta_min         5.297
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7081
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0299
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.8603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7033
_reflns_number_total             7082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00256_si_007.cif
_cod_data_source_block           16028_a
_cod_depositor_comments
'Adding full bibliography for 4086532--4086539.cif.'
_cod_database_code               4086537
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96409
_shelx_hkl_checksum              50206