Novel Effective Racemoselective Method for the Synthesis ofansa-Zirconocenes and Its Use for the Preparation ofC2-Symmetric Complexes Based on 2-Methyl-4-aryltetrahydro(s)indacene as Catalysts for Isotactic Propylene Polymerization and Ethylene‒Propylene Copolymerization
Nifant’ev, Ilya E.; Ivchenko, Pavel V.; Bagrov, Vladimir V.; Churakov, Andrei V.; Chevalier, Reynald; Organometallics 31 (2012) 4340–; doi:10.1021/om300311k

data_4078547
_publ_section_title
;
 Novel Effective Racemoselective Method for the Synthesis
 ofansa-Zirconocenes and Its Use for the Preparation ofC2-Symmetric
 Complexes Based on 2-Methyl-4-aryltetrahydro(s)indacene as Catalysts for
 Isotactic Propylene Polymerization and Ethylene--Propylene
 Copolymerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4340
_journal_paper_doi               10.1021/om300311k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H48 Cl N Si Zr, C H2 Cl2'
_chemical_formula_sum            'C45 H50 Cl3 N Si Zr'
_chemical_formula_weight         830.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.529(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1387(9)
_cell_length_b                   9.1186(5)
_cell_length_c                   24.6022(12)
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      21.528
_cell_measurement_theta_min      2.256
_cell_volume                     4050.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.661
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0756P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                5695
_reflns_number_total             7933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300311k_si_001.cif
_cod_data_source_block           19
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4078547