Synthesis and Characterization of Novel Half-Metallocene-Type Group IV Complexes Containing Phosphine Oxide‒Phenolate Chelating Ligands and Their Application to Ethylene Polymerization
Liu, Jing-Yu; Liu, San-Rong; Li, Bai-Xiang; Li, Yan-Guo; Li, Yue-Sheng; Organometallics 30 (2011) 4052–; doi:10.1021/om200317x

data_4064761
_publ_section_title
;
 Synthesis and Characterization of Novel Half-Metallocene-Type Group IV
 Complexes Containing Phosphine Oxide--Phenolate Chelating Ligands and
 Their Application to Ethylene Polymerization
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4052
_journal_paper_doi               10.1021/om200317x
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C39 H51 Cl2 O4 P Zr'
_chemical_formula_weight         776.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.906(2)
_cell_length_b                   10.3445(7)
_cell_length_c                   19.7199(13)
_cell_measurement_temperature    187(2)
_cell_volume                     7732.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      187(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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20561
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.9020
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.484
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+3.1340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                5588
_reflns_number_total             6481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200317x_si_002.cif
_cod_data_source_block           U086_(3d)
_cod_original_cell_volume        7732.5(9)
_cod_database_code               4064761