Coupling of the R-Cp or Indenyl Ligand with the Diene Moiety of Bis(substituted cyclopentadienyl)- or Bis(indenyl)zirconacyclopentadienes
Shenyong Ren; Eri Igarashi; Kiyohiko Nakajima; Ken-ichiro Kanno; Tamotsu Takahashi; Journal of the American Chemical Society 131 (2009) 7492–7493; doi:10.1021/ja809401s

data_4104478
_publ_section_title
;
 Coupling of the R-Cp or Indenyl Ligand with the Diene Moiety of
 Bis(substituted cyclopentadienyl)- or Bis(indenyl)zirconacyclopentadienes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7492
_journal_page_last               7493
_journal_paper_doi               10.1021/ja809401s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C50 H42 Zr '
_chemical_formula_sum            'C50 H42 Zr'
_chemical_formula_weight         734.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.89(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.843(4)
_cell_length_b                   12.551(4)
_cell_length_c                   18.114(7)
_cell_measurement_reflns_used    23900
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3793(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9856
_diffrn_measured_fraction_theta_max 0.9856
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36011
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4228
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00141|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                4228
_reflns_number_total             8573
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja809401s_si_003.cif
_cod_data_source_block           tt30
_cod_original_cell_volume        3792(2)
_cod_original_formula_sum        'C50 H42 Zr '
_cod_database_code               4104478