Reaction of B(C6F5)3 with zirconium and hafnium benzyl diene complexes. The crystal and molecular structures of Cp″Zr(C6F5){η4-CH2CMeCHCHB(C6F5)2} and [Cp″Hf(2,3-Me2C4H4)(OEt2)][PhCH2B(C6F5)3] [Cp″ = 1,3-(SiMe3)2C5H3]
Pindado, Gerardo Jiménez; Thornton-Pett, Mark; Hursthouse, Michael B.; Coles, Simon J.; Bochmann, M.; Journal of the Chemical Society, Dalton Transactions  (1999) 1663–; doi:10.1039/a901347d

data_7027323
_publ_section_title
;
 Reaction of B(C6F5)3 with zirconium and hafnium benzyl diene complexes.
 The crystal and molecular structures of
 Cp&#x2033;Zr(C6F5){\h4-CH2CMeCHCHB(C6F5)2} and
 [Cp&#x2033;Hf(2,3-Me2C4H4)(OEt2)][PhCH2B(C6F5)3]
 [Cp&#x2033;&#x2005;=&#x2005;1,3-(SiMe3)2C5H3]
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1663
_journal_paper_doi               10.1039/a901347d
_journal_year                    1999
_chemical_formula_sum            'C34 H28 B F15 Si2 Zr'
_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
_cell_angle_alpha                96.79(3)
_cell_angle_beta                 105.19(5)
_cell_angle_gamma                94.15(6)
_cell_formula_units_Z            2
_cell_length_a                   10.068(7)
_cell_length_b                   11.442(16)
_cell_length_c                   16.218(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1780(3)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath, 1989)'
_computing_data_reduction        ABSURD
_computing_molecular_graphics    'SNOOPI (Davies, Prout)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'FAST TV Area detector'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.1976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5906
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.171
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       Needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.831
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_obs          0.0734
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1720
_refine_ls_wR_factor_obs         0.1534
_reflns_number_observed          2222
_reflns_number_total             4532
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901347dsup1.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027323
_chemical_formula_weightical     879.77