Formation of a Tantalum Siloxane Cage Complex in the Reaction of (η5-C5Me5)TaMe4 with a Silanetriol
Alexander I. Gouzyr; Helge Wessel; Craig E. Barnes; Herbert W. Roesky; Markus Teichert; Isabel Usón; Inorganic Chemistry 36 (1997) 3392–3393; doi:10.1021/ic970566x

data_4323515
_publ_contact_author
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 Prof. Dr. Dr. h.c. mult. Herbert W. Roesky
 Institut f\"ur Anorganische Chemie
 Universit\"at G\"ottingen
 Tammannstr. 4
 D-37077 G\"ottingen
 GERMANY
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_publ_section_title
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 Formation of a Tantalum Siloxane Cage Complex in the Reaction of
 (\h5-C5Me5)TaMe4 with a Silanetriol
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3392
_journal_page_last               3393
_journal_paper_doi               10.1021/ic970566x
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C50 H84 N2 O8 Si4 Ta2'
_chemical_formula_weight         1315.45
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.91(3)
_cell_angle_gamma                90.00
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_cell_length_c                   26.541(3)
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_cell_measurement_temperature    193(2)
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_computing_cell_refinement       'Siemens SAINT (V. 4.050, Siemens 1996)'
_computing_data_collection       'Siemens SMART (V. 4.050, Siemens 1996)'
_computing_data_reduction        'Siemens SAINT (V. 4.050, Siemens 1996)'
_computing_molecular_graphics    'Siemens SHELXTL (V. 5.05)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device
'Stoe-Siemens-Huber four circle diffractometer'
_diffrn_measurement_method       'phi scan'
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_max  0.7279
_exptl_absorpt_correction_T_min  0.4520
_exptl_absorpt_correction_type   semiempirical
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+14.9655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_obs         0.0891
_reflns_number_observed          7514
_reflns_number_total             10003
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970566x.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+14.9655P] where P=(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=1/[\s^2^(Fo^2^)+(0.0373P)^2^+14.9655P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5699.0(10)
_cod_database_code               4323515