Incorporation of Boron, Aluminum, and Gallium Derivatives into [{Ti(η5-C5Me5)(μ-O)}3(μ3-CR)] (R = H, Me)
Alberto Hernán-Gómez; Avelino Martín; Miguel Mena; Cristina Santamaría; Inorganic Chemistry 49 (2010) 8401–8410; doi:10.1021/ic100912p

data_4316506
_publ_contact_author_address
;
Departmento de Quimica Inorganica
Universidad de Alcala
Alcala de Henares
Madrid, SP
;
_publ_contact_author_email       avelino.martin@uah.es
_publ_contact_author_fax         '34 918854683'
_publ_contact_author_name        'Martin, Avelino'
_publ_contact_author_phone       '34 918854684'
_publ_section_title
;
 Incorporation of Boron, Aluminum, and Gallium Derivatives into
 [{Ti(\h5-C5Me5)(\m-O)}3(\m3-CR)] (R = H, Me)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8401
_journal_page_last               8410
_journal_paper_doi               10.1021/ic100912p
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H48 Al1 Cl3 O3 Ti3, 0.5(C6H14)'
_chemical_formula_sum            'C35 H55 Al Cl3 O3 Ti3'
_chemical_formula_weight         800.82
_chemical_name_systematic
;
 ?
;
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_cell_angle_gamma                90
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_cell_length_c                   19.207(6)
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_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
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_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        21.69
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_diffrn_source                   'Enraf Nonius FR590'
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_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            brown
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_platon_squeeze_details
; Atoms corresponding to two disordered molecules of hexane were found in
 the difference fourier map in the unit cell. It was not possible to get
  a chemical sensible model for them, so Squeeze procedure was used
 to remove their contribution to the structure factors.
;
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+12.4705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2\s(I)
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_cod_original_cell_volume        4033.8(18)
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