Thiolate derivatives of titanium(iv) and tantalum(v) as precursors to metal sulfides
Carmalt, Claire J.; Dinnage, Christopher W.; Parkin, Ivan P.; White, Andrew J. P.; Williams, David J.; Journal of the Chemical Society, Dalton Transactions  (2001) 2554–; doi:10.1039/b104888k

data_7010875
_publ_section_title
;
 Thiolate derivatives of titanium(iv) and tantalum(v) as precursors to
 metal sulfides
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2554
_journal_paper_doi               10.1039/b104888k
_journal_year                    2001
_chemical_formula_sum            'C34 H42 N S4 Ta'
_chemical_formula_weight         773.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           88
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_symmetry_space_group_name_Hall  '-I 4ad'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   32.088(7)
_cell_length_c                   13.126(3)
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_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0330
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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_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+10.8914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_obs         0.0694
_reflns_number_observed          4529
_reflns_number_total             5949
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104888k.txt
_cod_data_source_block           CC0012
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+10.8914P] 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^)+(0.0247P)^2^+10.8914P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13515.4(56)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7010875