Formation of a bifunctional zirconocene complex that favours intramolecular -B(C6F5)2 addition to a Cp ring over sigma-ligand abstraction.
Hill, Michael; Kehr, Gerald; Erker, Gerhard; Kataeva, Olga; Fröhlich, Roland; Chemical communications (Cambridge, England)  (2004) 1020–1021; doi:10.1039/b400228h

data_7102586
_publ_section_title
;
 Formation of a bifunctional zirconocene complex that favours
 intramolecular -B(C6F5)2 addition to a Cp ring over sigma-ligand
 abstraction.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1020
_journal_page_last               1021
_journal_paper_doi               10.1039/b400228h
_journal_year                    2004
_chemical_formula_sum            'C40 H31 B F10 Si Zr'
_chemical_formula_weight         831.77
_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                104.46(1)
_cell_angle_beta                 96.15(1)
_cell_angle_gamma                109.47(1)
_cell_formula_units_Z            2
_cell_length_a                   9.766(1)
_cell_length_b                   10.662(1)
_cell_length_c                   18.675(1)
_cell_measurement_temperature    198(2)
_cell_volume                     1736.2(3)
_computing_cell_refinement       'Express (Nonius B.V., 1998)'
_computing_data_collection       'Express (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16169
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    'refined as riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0415P)^2^+1.0286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                7283
_reflns_number_total             8376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400228h.txt
_cod_data_source_block           erk2591
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102586