Crystal structure of 1,1-bis(pentamethylcyclopentadienyl)-4,5-bis(trimethylsilyl)-1-hafnafuran-3-one, Hf(C10H15)2(Me3SiC2SiMe3CO2)
Torsten Beweries; Vladimir V. Burlakov; Uwe Rosenthal; Anke Spannenberg; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 93–; doi:

data_8102400
_publ_section_title
;
 Crystal structure of
 1,1-bis(pentamethylcyclopentadienyl)-4,5-bis(trimethylsilyl)-1-hafnafuran-3-one,
 Hf(C10H15)2(Me3SiC2SiMe3CO2)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              93
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C29 H48 Hf O2 Si2'
_chemical_formula_weight         663.34
_chemical_name_systematic
; 
1,1-Bis(pentamethylcyclopentadienyl)-4,5-
bis(trimethylsilyl)-1-hafnafuran-3-one. C~29~H~48~HfO~2~Si~2~
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8546(4)
_cell_length_b                   14.4139(6)
_cell_length_c                   12.1421(3)
_cell_measurement_reflns_used    12281
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.02
_cell_volume                     2949.81(16)
_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 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40712
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_T_max  0.6313
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0226P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                2462
_reflns_number_total             3023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2498.cff
_cod_data_source_block           ks640
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8102400