Zinc, Cadmium, and Mercury Metallocenes Incorporating 1,2-Diaza-3,5-diborolyl Ligands
Ly, Hanh V.; Forster, Taryn D.; Parvez, Masood; McDonald, Robert; Roesler, Roland; Organometallics 26 (2007) 3516–; doi:10.1021/om070230n

data_4073305
_publ_section_title
;
 Zinc, Cadmium, and Mercury Metallocenes Incorporating
 1,2-Diaza-3,5-diborolyl Ligands
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3516
_journal_paper_doi               10.1021/om070230n
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C21.25 H30 B2 Cl3 N2 Si'
_chemical_formula_weight         469.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.47(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.755(6)
_cell_length_b                   19.491(9)
_cell_length_c                   20.603(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2708(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9176
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+3.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                2925
_reflns_number_total             4738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070230n-file006.cif
_cod_data_source_block           5b
_cod_database_code               4073305