Hydride Ion Abstraction from Titanocene Cyclic Organohydroborates, Cp2Ti{(μ-H)2BR2} (R2= C4H8, C5H10, C8H14), as a Function of Solvent
Plečnik, Christine E.; Liu, Fu-Chen; Liu, Shengming; Liu, Jianping; Meyers, Edward A.; Shore, Sheldon G.; Organometallics 20 (2001) 3599–; doi:10.1021/om010267m

data_4077340
_publ_section_title
;
 Hydride Ion Abstraction from Titanocene Cyclic Organohydroborates,
 Cp2Ti{(\m-H)2BR2} (R2= C4H8, C5H10, C8H14), as a Function of Solvent
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3599
_journal_paper_doi               10.1021/om010267m
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C44 H24 B2 F20 Ti2'
_chemical_formula_weight         1050.05
_chemical_name_common            'Titanocene bis(pentafluoro)hydridoborate'
_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-97
_cell_angle_alpha                90.619(10)
_cell_angle_beta                 109.471(10)
_cell_angle_gamma                110.541(10)
_cell_formula_units_Z            4
_cell_length_a                   11.5832(10)
_cell_length_b                   12.6341(10)
_cell_length_c                   15.6970(10)
_cell_measurement_reflns_used    '10 frames'
_cell_measurement_temperature    203(2)
_cell_volume                     2006.7(3)
_computing_cell_refinement       'DENZO (Otwinowsky & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowsky & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega at 55/-55'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14090
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.9252
_exptl_absorpt_correction_type   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0526P)^2^+2.6766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                5278
_reflns_number_total             7080
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4077337
_cod_data_source_file            om010267m.cif
_cod_data_source_block           Cp2Ti{H2B(C6F5)2}
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077340