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_4104477
_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         'C46 H46 Zr '
_chemical_formula_sum            'C46 H46 Zr'
_chemical_formula_weight         690.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.170(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.692(7)
_cell_length_b                   13.346(4)
_cell_length_c                   21.297(6)
_cell_measurement_reflns_used    22634
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     8143(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38222
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2896.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9289
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2623
_reflns_number_gt                5304
_reflns_number_total             9289
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja809401s_si_002.cif
_cod_data_source_block           '_tt104r'
_cod_original_formula_sum        'C46 H46 Zr '
_cod_database_code               4104477