Complexation of Bis(trimethylsilyl)acetylene by Decamethylhafnocene To Give the Hafnacyclopropene Cp*2Hf(η2-Me3SiC2SiMe3): An Unusually Strong Metal-Alkyne Interaction
Torsten Beweries; Vladimir V. Burlakov; Marc A. Bach; Perdita Arndt; Wolfgang Baumann; Anke Spannenberg; Uwe Rosenthal; Organometallics 26 (2007) 247–249; doi:10.1021/om0609259

data_4063249
_publ_section_title
;
 Complexation of Bis(trimethylsilyl)acetylene by Decamethylhafnocene To
 Give the Hafnacyclopropene Cp*2Hf(\h2-Me3SiC2SiMe3): An Unusually
 Strong Metal-Alkyne Interaction
;
_journal_name_full               Organometallics
_journal_page_first              247
_journal_page_last               249
_journal_paper_doi               10.1021/om0609259
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H48 Hf Si2'
_chemical_formula_weight         619.33
_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                79.114(5)
_cell_angle_beta                 75.599(4)
_cell_angle_gamma                72.852(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1752(5)
_cell_length_b                   10.2781(6)
_cell_length_c                   17.3302(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     1500.75(15)
_computing_data_collection       STOE-X-AREA
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (J. Appl. Cryst. 2005, 38, 381)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE-IPDS II'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19860
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  0.5853
_exptl_absorpt_correction_T_min  0.3065
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                4805
_reflns_number_total             5578
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063249