Reactions of Bis(pentafluorophenyl)borane with Titanocene Dialkyls: Synthesis and Structure of Cp2Ti[η2-H2B(C6F5)2]
Chase, Preston A.; Piers, Warren E.; Parvez, Masood; Organometallics 19 (2000) 2040–; doi:10.1021/om0001319

data_4077497
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Reactions of Bis(pentafluorophenyl)borane with Titanocene
 Dialkyls:&#x00A0; Synthesis and Structure of Cp2Ti[\h2-H2B(C6F5)2]
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_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2040
_journal_paper_doi               10.1021/om0001319
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C22 H12 B F10 Ti'
_chemical_formula_weight         525.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-01-26
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                109.373(19)
_cell_angle_beta                 110.63(2)
_cell_angle_gamma                90.69(2)
_cell_formula_units_Z            4
_cell_length_a                   12.648(3)
_cell_length_b                   15.678(3)
_cell_length_c                   11.565(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      9.2
_cell_volume                     2003.0(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07925
_diffrn_orient_matrix_UB_12      -0.01569
_diffrn_orient_matrix_UB_13      0.01910
_diffrn_orient_matrix_UB_21      0.03131
_diffrn_orient_matrix_UB_22      0.06647
_diffrn_orient_matrix_UB_23      0.03748
_diffrn_orient_matrix_UB_31      0.00565
_diffrn_orient_matrix_UB_32      0.00265
_diffrn_orient_matrix_UB_33      0.08961
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.07384
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            7453
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.77
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044.00
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.25
_reflns_number_observed          3601
_reflns_number_total             7098
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om0001319.cif
_cod_data_source_block           Preston-1_(Wp-21)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        2003.0(10)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C22 H12 B F10 Ti '
_cod_database_code               4077497