Crystal structure of rac-[1,2-ethylene-bis(η5-4,5,6,7-tetrahydroindenyl)]-1-hafna-4,5-bis(trimethyl- silyl)furan-3-one-tris(pentafluorophenyl)borane, (C20H24)Hf(Me3SiC2SiMe3CO2)B(C6F5)3
Torsten Beweries; Vladimir V. Burlakov; Uwe Rosenthal; Anke Spannenberg; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 95–; doi:

data_8102401
_publ_section_title
;
 Crystal structure of
 rac-[1,2-ethylene-bis(\h5-4,5,6,7-tetrahydroindenyl)]-1-hafna-4,5-bis(trimethyl-
 silyl)furan-3-one-tris(pentafluorophenyl)borane,
 (C20H24)Hf(Me3SiC2SiMe3CO2)B(C6F5)3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              95
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C47 H42 B F15 Hf O2 Si2'
_chemical_formula_weight         1169.29
_chemical_name_systematic
; 
rac-[1,2-ethylene-bis(\h^5^-4,5,6,7-tetrahydroindenyl)]
-1-hafna-4,5-bis(trimethylsilyl)furan-3-one -tris(pentafluorophenyl)borane-
Adduct, C~47~H~42~BF~15~HfO~2~Si~2~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.313(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7496(4)
_cell_length_b                   20.4074(5)
_cell_length_c                   16.3115(5)
_cell_measurement_reflns_used    6813
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.88
_cell_volume                     5210.9(2)
_computing_data_collection       STOE-X-AREA
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004 (J. Appl. Cryst. 2005, 38, 381)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66709
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.7350
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10229
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                6746
_reflns_number_total             10229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2499.cff
_cod_data_source_block           ks811
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102401