Functional Sidearm Promoted Electron-Transfer Reactions: A New Route to Metallacarboranes Incorporating theη7-arachno-Carboranyl Ligands
Cheung, Mak-Shuen; Chan, Hoi-Shan; Bi, Siwei; Lin, Zhenyang; Xie, Zuowei; Organometallics 24 (2005) 4333–; doi:10.1021/om050454a

data_4076020
_publ_section_title
;
 Functional Sidearm Promoted Electron-Transfer Reactions:&#x00A0; A New
 Route to Metallacarboranes Incorporating the\h7-arachno-Carboranyl
 Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4333
_journal_paper_doi               10.1021/om050454a
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C22 H54 B10 Cl N2 Na O3 Zr'
_chemical_formula_weight         652.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.939(2)
_cell_length_b                   22.339(5)
_cell_length_c                   15.553(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3453.2(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+1.9039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                3645
_reflns_number_total             4079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050454asi20050605_095008.cif
_cod_data_source_block           2
_cod_original_cell_volume        3453.3(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076020