Ta~3~S~2{-~<i>x</i>}Se~<i>x~</i>, Partial Substitution of Selenium for Sulfur into a Tantalum-Rich Sulfide
Degen, T.; Harbrecht, B.; Acta Crystallographica Section C 51 (1995) 2218–2220; doi:10.1107/S0108270194009923

data_2004184
_publ_section_title
;
 Ta~3~S~2{-~<i>x</i>}Se~<i>x~</i>, Partial Substitution of Selenium for
 Sulfur into a Tantalum-Rich Sulfide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2218
_journal_page_last               2220
_journal_paper_doi               10.1107/S0108270194009923
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'S1.68 Se0.32 Ta3'
_chemical_formula_weight         622.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5018(10)
_cell_length_b                   17.358(4)
_cell_length_c                   5.6204(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      8
_cell_volume                     731.9(2)
_computing_cell_refinement       'Enraf-Nonius CAD4 Software'
_computing_data_collection       'Enraf-Nonius CAD4 Software'
_computing_data_reduction        'Enraf-Nonius CAD4 Software'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'Microsoft WinWord 2.0'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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     0.70930
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3403
_diffrn_reflns_theta_max         34.91
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  43
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    93.372
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    11.291
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.542
_refine_diff_density_min         -2.247
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(3)
_refine_ls_extinction_coef       0.000320(14)
_refine_ls_extinction_method
'F~c~^*^ = 1/kF~c~[1+0.001\cF~c~^2^\l^3^/sin(2\q)]^1/4^'
_refine_ls_goodness_of_fit_all   0.916
_refine_ls_goodness_of_fit_obs   0.970
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_restrained_S_obs      0.970
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          0.0222
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0123P)^2^] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0425
_refine_ls_wR_factor_obs         0.0397
_reflns_number_observed          1292
_reflns_number_total             1647
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1065.cif
_cod_data_source_block           alge
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2004184