Cationic Ethylzinc Compound: A Benzene Complex with Catalytic Activity in Hydroamination and Hydrosilylation Reactions
Rudolf J. Wehmschulte; Lukasz Wojtas; Inorganic Chemistry 50 (2011) 11300–11302; doi:10.1021/ic201921d

data_4326926
_publ_contact_author_address
;Department of Chemistry
Florida Institute of Technology
150 W. University Boulevard
Melborne, FL 32901
USA
;
_publ_contact_author_email       rwehmsch@fit.edu
_publ_contact_author_name        'Rudolf J. Wehmschulte'
_publ_contact_author_phone       '321 674 7659'
_publ_section_title
;
 Cationic Ethylzinc Compound: A Benzene Complex with Catalytic Activity in
 Hydroamination and Hydrosilylation Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11300
_journal_page_last               11302
_journal_paper_doi               10.1021/ic201921d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C9 H12 B11 Cl11 Zn, C6 H6'
_chemical_formula_sum            'C15 H18 B11 Cl11 Zn'
_chemical_formula_weight         772.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 114.629(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2721(11)
_cell_length_b                   15.4506(12)
_cell_length_c                   14.4011(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3089.0(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22316
_diffrn_reflns_theta_full        66.35
_diffrn_reflns_theta_max         66.35
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    9.938
_exptl_absorpt_correction_T_max  0.5036
_exptl_absorpt_correction_T_min  0.2412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                3772
_reflns_number_total             5336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201921d_si_002_1.cif
_cod_data_source_block           rw2_2_2
_cod_database_code               4326926