Asymmetricansa-Zirconocenes Containing a 2-Methyl-4-aryltetrahydroindacene Fragment: Synthesis, Structure, and Catalytic Activity in Propylene Polymerization and Copolymerization
Nifant’ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Okumura, Yoshikuni; Elder, Michael; Churakov, Andrei V.; Organometallics 30 (2011) 5744–; doi:10.1021/om200610b

data_4065190
_publ_section_title
;
 Asymmetricansa-Zirconocenes Containing a
 2-Methyl-4-aryltetrahydroindacene Fragment: Synthesis, Structure, and
 Catalytic Activity in Propylene Polymerization and Copolymerization
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5744
_journal_paper_doi               10.1021/om200610b
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C47 H54 Cl2 Si Zr'
_chemical_formula_sum            'C47 H54 Cl2 Si Zr'
_chemical_formula_weight         809.11
_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
_cell_angle_alpha                93.428(7)
_cell_angle_beta                 105.703(6)
_cell_angle_gamma                102.110(6)
_cell_formula_units_Z            2
_cell_length_a                   9.703(3)
_cell_length_b                   12.938(5)
_cell_length_c                   17.146(6)
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.404
_cell_measurement_theta_min      2.227
_cell_volume                     2010.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13595
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                4498
_reflns_number_total             6982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200610b_si_001.cif
_cod_data_source_block           a
_cod_database_code               4065190