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_4063248
_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            'C21 H37 Hf P Si2'
_chemical_formula_weight         555.15
_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                 106.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.049(3)
_cell_length_b                   10.321(2)
_cell_length_c                   14.731(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    200(2)
_cell_volume                     2486.6(9)
_computing_data_collection       STOE-X-AREA
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39111
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    4.358
_exptl_absorpt_correction_T_max  0.5299
_exptl_absorpt_correction_T_min  0.2834
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.710
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                4496
_reflns_number_total             5556
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4063248