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_4316505
_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         'C40 H72 Al4 Cl4 O3 Ti3'
_chemical_formula_sum            'C40 H72 Al4 Cl4 O3 Ti3'
_chemical_formula_weight         994.4
_chemical_name_systematic
;
 ?
;
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_cell_measurement_theta_max      18
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
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_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
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_diffrn_orient_matrix_type       X=UH
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_diffrn_orient_matrix_UB_23      0
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_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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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        21.99
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_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.752
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+41.6397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.207
_reflns_number_gt                3632
_reflns_number_total             6356
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic100912p_si_001_4.cif
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_cod_database_code               4316505