Novel zirconium complexes with constrained cyclic β-enaminoketonato ligands: improved catalytic capability toward ethylene polymerization.
Wang, Kai-Ti; Wang, Yong-Xia; Wang, Bin; Li, Yan-Guo; Li, Yue-Sheng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10308–10318; doi:10.1039/c6dt01391k

data_7039302
_publ_section_title
;
 Novel zirconium complexes with constrained cyclic \b-enaminoketonato
 ligands: improved catalytic capability toward ethylene polymerization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10308
_journal_page_last               10318
_journal_paper_doi               10.1039/c6dt01391k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C60 H50 Hf N2 O2'
_chemical_formula_weight         1009.51
_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
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.5330(10)
_cell_angle_beta                 94.4190(10)
_cell_angle_gamma                116.1370(10)
_cell_formula_units_Z            4
_cell_length_a                   17.8992(11)
_cell_length_b                   19.3310(12)
_cell_length_c                   20.5734(13)
_cell_measurement_temperature    185(2)
_cell_volume                     6262.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21784
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         21784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                15061
_reflns_number_total             21784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01391k2.cif
_cod_data_source_block           7b
_cod_depositor_comments
'Adding full bibliography for 7039299--7039302.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039302