Unusual Reactivity of Tris(pyrazolyl)borate Zirconium Benzyl Complexes
Lee, Han; Jordan, Richard F.; Journal of the American Chemical Society 127 (2005) 9384–9385; doi:10.1021/ja0527673

data_4119107
_publ_section_title
;
 Unusual Reactivity of Tris(pyrazolyl)borate Zirconium Benzyl Complexes
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9384
_journal_page_last               9385
_journal_paper_doi               10.1021/ja0527673
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C53 H36 B2 F20 N6 Zr'
_chemical_formula_weight         1249.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.014(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.345(6)
_cell_length_b                   18.565(7)
_cell_length_c                   16.860(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5078(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59004
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, SHELXTL (version 5.1) program library 
(G. Sheldrick, Bruker Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0517P)^2^+1.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                10733
_reflns_number_total             12393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0527673sup2.cif
_cod_data_source_block           hlee15
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4119107