Syntheses and structural characterization of new mixed-valent tellurium oxides, a4[te5(6+)te(3)4+]o23 (a=rb and k).
Minimol, M. P.; Vidyasagar, K.; Inorganic chemistry 44 (2005) 9369–9373; doi:10.1021/ic0515599

data_4340409
_publ_section_title
;
 Syntheses and structural characterization of new mixed-valent tellurium
 oxides, a4[te5(6+)te(3)4+]o23 (a=rb and k).
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_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9369
_journal_page_last               9373
_journal_paper_doi               10.1021/ic0515599
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'O23 Rb4 Te8'
_chemical_formula_weight         1730.68
_chemical_name_systematic
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 ? 
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.793(4)
_cell_length_b                   14.664(4)
_cell_length_c                   7.292(4)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.24
_cell_measurement_theta_min      3.29
_cell_volume                     2116.5(14)
_computing_cell_refinement       'STOE STAD14'
_computing_data_collection       'STOE STAD14'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    'ORTEP92, ATOMS'
_computing_publication_material  'SHELXL-97 (SHELDRICK, 1990'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.636
_diffrn_measured_fraction_theta_max 0.636
_diffrn_measurement_device_type  2theta-omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18972
_diffrn_reflns_theta_full        37.24
_diffrn_reflns_theta_max         37.24
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.114
_exptl_absorpt_correction_T_max  29
_exptl_absorpt_correction_T_min  -28
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.720
_refine_diff_density_min         -3.497
_refine_diff_density_rms         0.391
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(6)
_refine_ls_extinction_coef       0.00185(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                4067
_reflns_number_total             6095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0515599si20050912_075512.cif
_cod_data_source_block           Rb4Te8O23
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.0000P] 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^)+(0.0312P)^2^+0.0000P] 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_sg_symbol_H-M      Pna21
_cod_database_code               4340409