A Metallocene-Complexed Dibismuthene: Cp2Zr(BiR)2 (Cp = C5H5; R = C6H3-2,6-Mes2)
Yuzhong Wang; Brandon Quillian; Xiao-Juan Yang; Pingrong Wei; Zhongfang Chen; Chaitanya S. Wannere; Paul V. R. Schleyer; Gregory H. Robinson; Journal of the American Chemical Society 127 (2005) 7672–7673; doi:10.1021/ja051704h

data_4111732
_publ_section_title
;
 A Metallocene-Complexed Dibismuthene: Cp2Zr(BiR)2 (Cp = C5H5; R =
 C6H3-2,6-Mes2)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7672
_journal_page_last               7673
_journal_paper_doi               10.1021/ja051704h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C61.5 H64 Bi2 Zr'
_chemical_formula_weight         1312.31
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.506(5)
_cell_angle_beta                 100.016(6)
_cell_angle_gamma                111.150(3)
_cell_formula_units_Z            2
_cell_length_a                   11.380(3)
_cell_length_b                   12.774(3)
_cell_length_c                   20.598(6)
_cell_measurement_temperature    273(2)
_cell_volume                     2688.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.756
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.289309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                6195
_reflns_number_total             8960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051704hsi20050415_032955.cif
_cod_data_source_block           j
_cod_original_cell_volume        2688.6(12)
_cod_original_formula_sum        'C61.50 H64 Bi2 Zr'
_cod_database_code               4111732