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_2007343
_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         'Cs4 Ta2 S11'
_chemical_formula_sum            'Cs4 S11 Ta2'
_chemical_formula_weight         1246.20
_chemical_name_common            Tetra-Caesium-Di-Tantalum-Undeca-Sulfide
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.913(4)
_cell_length_b                   7.989(2)
_cell_length_c                   18.327(5)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      16.1
_cell_volume                     2037.1(10)
_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
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.026
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    18.884
_exptl_absorpt_correction_T_max  0.068
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   'face indexed numerical'
_exptl_absorpt_process_details   '(SHELXTL/PC, Siemens, 1990)'
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.25
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_refine_diff_density_min         -4.215
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_coef       0.00168(11)
_refine_ls_extinction_method     SHELXL93
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_refine_ls_goodness_of_fit_obs   1.090
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0807P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.104
_refine_ls_wR_factor_obs         .101
_reflns_number_observed          4352
_reflns_number_total             4736
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1249.cif
_cod_data_source_block           II
_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^)+(0.0807P)^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^)+(0.0807P)^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_database_code               2007343