Activation of a SiSi Bond by η1-Coordination to a Transition Metal
Thi-loan Nguyen; David Scheschkewitz; Journal of the American Chemical Society 127 (2005) 10174–10175; doi:10.1021/ja052593p

data_4111822
_publ_contact_author_address
; Institut fuer Anorganische Chemie 
  Universitaet Wuerzburg
  Am Hubland
  97074 Wuerzburg
  Germany
;
_publ_contact_author_email       scheschkewitz@mail.uni-wuerzburg.de
_publ_contact_author_fax         +49-931-8884623
_publ_contact_author_name        'Dr. David Scheschkewitz'
_publ_contact_author_phone       +49-931-8885265
_publ_section_title
;
 Activation of a SiSi Bond by \h1-Coordination to a Transition Metal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10174
_journal_page_last               10175
_journal_paper_doi               10.1021/ja052593p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C55 H79 Cl Si2 Zr'
_chemical_formula_sum            'C55 H79 Cl Si2 Zr'
_chemical_formula_weight         923.03
_chemical_name_common            Zirconocenechloridesilanide
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.6510(10)
_cell_angle_beta                 78.4380(10)
_cell_angle_gamma                71.8970(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7783(7)
_cell_length_b                   13.5790(9)
_cell_length_c                   19.7407(13)
_cell_measurement_temperature    193(2)
_cell_volume                     2689.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26966
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       irregular
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0554P)^2^+1.0078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                11574
_reflns_number_total             12723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052593psi20050421_062447.cif
_cod_data_source_block           silyl_Cp2ZrCl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4111822