Formation of [Cp2Ti(μ2-F)2AlEt2]2 and [Cp(C5H4)Ti(μ2-H)AlEt2]2 in the Reaction of Cp2TiF2 with AlEt3. Structure of [Cp2Ti(μ2-F)2AlEt2]2
Peihua Yu; Mavis L. Montero; Craig E. Barnes; Herbert W. Roesky; Isabel Usón; Inorganic Chemistry 37 (1998) 2595–2597; doi:10.1021/ic971160n

data_4322775
_publ_contact_author
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       Herbert W. Roesky
       Institut f\"ur Anorganische Chemie
       Universit\"at G\"ottingen
       Tammannstr. 4
       37077 G\"ottingen
       Germany
;
_publ_contact_author_fax         '49 551 39 3373'
_publ_contact_author_phone       '49 551 39 3001'
_publ_section_title
;
 Formation of [Cp2Ti(\m2-F)2AlEt2]2 and [Cp(C5H4)Ti(\m2-H)AlEt2]2 in the
 Reaction of Cp2TiF2 with AlEt3. Structure of [Cp2Ti(\m2-F)2AlEt2]2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2595
_journal_page_last               2597
_journal_paper_doi               10.1021/ic971160n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H20 Al F2 Ti'
_chemical_formula_weight         301.18
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.901(2)
_cell_length_b                   8.004(2)
_cell_length_c                   17.812(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.98
_cell_volume                     1493.2(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Phi scans'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       needles
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.105
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    'riding model'
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_refine_ls_number_reflns         3031
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0593P)^2^+1.2278P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1186
_refine_ls_wR_factor_obs         0.1096
_reflns_number_observed          17829
_reflns_number_total             3031
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971160n.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0593P)^2^+1.2278P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0593P)^2^+1.2278P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1493.3(5)
_cod_database_code               4322775