Crystal structure of μ-oxo-bis(σ-1,2-bis(trimethylsilyl) vinylhafnocene) benzene solvate, [C~2~H{Si(CH~3~)~3~}~2~Hf(C~5~H~5~) ~2~]~2~O · C~6~H~6~
Spannenberg, Anke; Beweries, Torsten; Bach, Marc A.; Rosenthal, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 187–188; doi:

data_8102111
_publ_section_title
;
Crystal structure of \m-oxo-bis(\s-1,2-bis(trimethylsilyl)
vinylhafnocene) benzene solvate, [C~2~H{Si(CH~3~)~3~}~2~Hf(C~5~H~5~)
~2~]~2~O &#x00B7; C~6~H~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              187
_journal_page_last               188
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[C2H<Si(CH3)3>2Hf(C5H5)2]2O &#x00B7; C6H6'
_chemical_formula_sum            'C42 H64 Hf2 O Si4'
_chemical_formula_weight         1054.27
_chemical_name_systematic
; 
\m-oxo-bis[\s-1,2-bis(trimethylsilyl)vinylhafnocene] benzene solvate
;
_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                 95.229(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4420(10)
_cell_length_b                   9.7998(6)
_cell_length_c                   19.8266(16)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    200(2)
_cell_volume                     2213.9(3)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7900
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.824
_exptl_absorpt_correction_T_max  0.3194
_exptl_absorpt_correction_T_min  0.2403
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                3295
_reflns_number_total             3797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1991.cff
_cod_data_source_block           ks508
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102111