5-Methoxy-Substituted Zirconium Bis-indenylansa-Complexes: Synthesis, Structure, and Catalytic Activity in the Polymerization and Copolymerization of Alkenes
Nifant’ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Churakov, Andrei V.; Mercandelli, Pierluigi; Organometallics 31 (2012) 4962–; doi:10.1021/om300160v

data_4078649
_publ_section_title
;
 5-Methoxy-Substituted Zirconium Bis-indenylansa-Complexes: Synthesis,
 Structure, and Catalytic Activity in the Polymerization and
 Copolymerization of Alkenes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4962
_journal_paper_doi               10.1021/om300160v
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C52 H66 Cl2 O2 Si Zr, 2(C H Cl3)'
_chemical_formula_sum            'C54 H68 Cl8 O2 Si Zr'
_chemical_formula_weight         1151.99
_chemical_name_systematic
; 
 ? 
;
_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                 113.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.509(2)
_cell_length_b                   9.5058(7)
_cell_length_c                   22.7777(17)
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.772
_cell_volume                     5837.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24062
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+22.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                4403
_reflns_number_total             5425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300160v_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        5837.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4078649