Simple Alumination Reactions of Pentamethylcyclopentadienyl Ligands in the Decamethylzirconocene−Bis(trimethylsilyl)acetylene Complex Cp*2Zr(η2-Me3SiC2SiMe3)
Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe; Organometallics 25 (2006) 519–; doi:10.1021/om050821i

data_4074706
_publ_section_title
;
 Simple Alumination Reactions of Pentamethylcyclopentadienyl Ligands in
 the Decamethylzirconocene&#x2212;Bis(trimethylsilyl)acetylene Complex
 Cp*2Zr(\h2-Me3SiC2SiMe3)
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              519
_journal_paper_doi               10.1021/om050821i
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C32 H57 Al Si2 Zr'
_chemical_formula_weight         616.16
_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                88.48(3)
_cell_angle_beta                 73.14(3)
_cell_angle_gamma                74.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.036(2)
_cell_length_b                   11.342(2)
_cell_length_c                   16.376(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1719.0(7)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'laser scanned imaging plate'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5126
_diffrn_reflns_theta_full        24.23
_diffrn_reflns_theta_max         24.23
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                2754
_reflns_number_total             5126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050821isi20050923_025035.cif
_cod_data_source_block           ks244
_cod_original_cell_volume        1719.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074706