New Compounds Containing the Complex Anion [Ta~2~S~11~]^4{-^}; <i>A</i>~4~Ta~2~S~11~ (<i>A</i> = Rb, Cs)
Dürichen, Peter; Bensch, Wolfgang; Acta Crystallographica Section C 54 (1998) 706–708; doi:10.1107/S0108270197018404

data_2007342
_publ_section_title
;
 New Compounds Containing the Complex Anion [Ta~2~S~11~]^4{-^};
 <i>A</i>~4~Ta~2~S~11~ (<i>A</i> = Rb, Cs)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              706
_journal_page_last               708
_journal_paper_doi               10.1107/S0108270197018404
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Rb4 Ta2 S11'
_chemical_formula_sum            'Rb4 S11 Ta2'
_chemical_formula_weight         1056.44
_chemical_name_common            Tetra-Rubidium-Di-Tantalum-Undeca-Sulfide
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
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_audit_creation_method           SHELXL
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   7.6909(6)
_cell_length_c                   18.1758(15)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      18.3
_cell_volume                     1884.4(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe AED-II'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_refine_ls_extinction_coef       0.00111(8)
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_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.057
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_obs         .085
_reflns_number_observed          3928
_reflns_number_total             4958
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0558P)^2^] 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^)+(0.0558P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_original_sg_symbol_H-M      ' P c a 21'
_cod_database_code               2007342