μ2,η1-N-[(N,N-Dimethylamino)dimethylsilyl]-2,6-diisopropylanilido Metal (Li, Zr, Hf) Compounds and the Catalytic Behaviors of the IVB Compounds in Ethylene (Co)Polymerizationξ
Yuan, Shifang; Wei, Xuehong; Tong, Hongbo; Zhang, Liping; Liu, Diansheng; Sun, Wen-Hua; Organometallics 29 (2010) 2085–; doi:10.1021/om100044b

data_4083392
_publ_section_title
;
 \m2,\h1-N-[(N,N-Dimethylamino)dimethylsilyl]-2,6-diisopropylanilido Metal
 (Li, Zr, Hf) Compounds and the Catalytic Behaviors of the IVB Compounds
 in Ethylene (Co)Polymerization\x
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2085
_journal_paper_doi               10.1021/om100044b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H58 Cl2 N4 Si2 Zr'
_chemical_formula_sum            'C32 H58 Cl2 N4 Si2 Zr'
_chemical_formula_weight         717.12
_chemical_name_systematic
; 
 bis[N-((dimethylamino)dimethylsilyl)-2,6-
diisopropylbenzenamino] dichlorozirconium 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.755(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.518(5)
_cell_length_b                   25.479(5)
_cell_length_c                   23.772(5)
_cell_measurement_reflns_used    5389
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.777
_cell_measurement_theta_min      2.312
_cell_volume                     15013(5)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29713
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9022
_exptl_absorpt_correction_T_min  0.8583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         12934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1257P)^2^+54.5204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                8550
_reflns_number_total             12934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100044b_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4083392