#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/09/2220942.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220942
loop_
_publ_author_name
'Zeuner, Martin'
'Hofer, Alexander'
'Schnick, Wolfgang'
_publ_section_title
;
 Cs₁₀Ta~29.27~O₇₈
;
_journal_coeditor_code           WM2217
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i12
_journal_paper_doi               10.1107/S1600536809002967
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cs10 Ta29.27 O78'
_chemical_formula_structural     'Cs10 Ta29.27 O78'
_chemical_formula_sum            'Cs10 O78 Ta29.27'
_chemical_formula_weight         7873.51
_chemical_name_systematic
;
caesium tantalate(V)
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.5170(11)
_cell_length_b                   7.5170(11)
_cell_length_c                   36.340(7)
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.60
_cell_measurement_theta_min      2.55
_cell_volume                     1778.3(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie,  2002)'
_computing_data_collection       'X-AREA (Stoe & Cie,  2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie,  2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       ω
_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  0.1187
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14043
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.962
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    7.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3310.4
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.537
_refine_diff_density_min         -3.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0333
_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/[σ²(Fo²)+(0.0516P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                587
_reflns_number_total             855
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2217.cif
_cod_data_source_block           I
_cod_database_code               2220942
_cod_database_fobs_code          2220942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta Ta1 0.0000 0.0000 0.11749(3) 0.0166(2) Uani d S 1 . .
Ta Ta2 0.33551(10) 0.16775(5) 0.034126(15) 0.01525(19) Uani d S 1 . .
Ta Ta3 0.17146(6) 0.34292(11) 0.196383(17) 0.0204(2) Uani d S 1 . .
Ta Ta4 0.0000 0.0000 0.2500 0.0163(8) Uani d SP 0.633(10) . .
O O1 0.0814(19) 0.5407(9) 0.1881(4) 0.021(2) Uani d S 1 . .
O O2 0.5486(9) 0.4514(9) 0.0368(3) 0.019(2) Uani d S 1 . .
O O3 0.1256(9) 0.2511(18) 0.1456(3) 0.022(2) Uani d S 1 . .
O O4 0.2470(17) 0.1235(8) 0.0825(3) 0.017(2) Uani d S 1 . .
O O5 0.1410(8) -0.1410(8) 0.0233(3) 0.012(2) Uani d S 1 . .
O O6 0.2379(18) 0.1190(9) 0.2082(3) 0.019(2) Uani d S 1 . .
O O7 0.1878(15) 0.376(3) 0.2500 0.023(4) Uani d S 1 . .
Cs Cs1 0.6667 0.3333 0.2500 0.0337(6) Uani d S 1 . .
Cs Cs2 0.3333 0.6667 0.08755(7) 0.0459(6) Uani d S 1 . .
Cs Cs3 0.6667 0.3333 0.13681(8) 0.0564(7) Uani d S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Ta1 O3 . 5 94.5(5) ?
O3 Ta1 O3 . 3 94.5(5) ?
O3 Ta1 O3 5 3 94.5(5) ?
O3 Ta1 O4 . 5 173.7(5) ?
O3 Ta1 O4 5 5 89.8(3) ?
O3 Ta1 O4 3 5 89.8(3) ?
O3 Ta1 O4 . 3 89.8(3) ?
O3 Ta1 O4 5 3 173.7(5) ?
O3 Ta1 O4 3 3 89.8(3) ?
O4 Ta1 O4 5 3 85.6(5) ?
O3 Ta1 O4 . . 89.8(3) ?
O3 Ta1 O4 5 . 89.8(3) ?
O3 Ta1 O4 3 . 173.7(5) ?
O4 Ta1 O4 5 . 85.6(5) ?
O4 Ta1 O4 3 . 85.6(5) ?
O4 Ta2 O2 . . 100.2(4) ?
O4 Ta2 O2 . 3_655 100.2(4) ?
O2 Ta2 O2 . 3_655 87.5(7) ?
O4 Ta2 O5 . 3 89.5(4) ?
O2 Ta2 O5 . 3 85.4(4) ?
O2 Ta2 O5 3_655 3 168.9(4) ?
O4 Ta2 O5 . . 89.5(4) ?
O2 Ta2 O5 . . 168.9(4) ?
O2 Ta2 O5 3_655 . 85.4(4) ?
O5 Ta2 O5 3 . 100.3(6) ?
O4 Ta2 O5 . 17 152.4(5) ?
O2 Ta2 O5 . 17 99.7(4) ?
O2 Ta2 O5 3_655 17 99.7(4) ?
O5 Ta2 O5 3 17 73.2(4) ?
O5 Ta2 O5 . 17 73.2(4) ?
O4 Ta2 Ta2 . 15 127.6(2) ?
O2 Ta2 Ta2 . 15 132.2(3) ?
O2 Ta2 Ta2 3_655 15 83.1(3) ?
O5 Ta2 Ta2 3 15 95.4(3) ?
O5 Ta2 Ta2 . 15 38.3(3) ?
O5 Ta2 Ta2 17 15 37.37(10) ?
O4 Ta2 Ta2 . 17 127.6(2) ?
O2 Ta2 Ta2 . 17 83.1(3) ?
O2 Ta2 Ta2 3_655 17 132.2(3) ?
O5 Ta2 Ta2 3 17 38.3(3) ?
O5 Ta2 Ta2 . 17 95.4(3) ?
O5 Ta2 Ta2 17 17 37.37(10) ?
Ta2 Ta2 Ta2 15 17 69.83(3) ?
O3 Ta3 O1 . . 93.3(4) ?
O3 Ta3 O1 . 3_665 93.3(5) ?
O1 Ta3 O1 . 3_665 94.1(7) ?
O3 Ta3 O7 . . 168.3(7) ?
O1 Ta3 O7 . . 94.7(5) ?
O1 Ta3 O7 3_665 . 94.7(5) ?
O3 Ta3 O6 . 3 88.8(4) ?
O1 Ta3 O6 . 3 91.5(5) ?
O1 Ta3 O6 3_665 3 173.9(5) ?
O7 Ta3 O6 . 3 82.4(6) ?
O3 Ta3 O6 . . 88.8(4) ?
O1 Ta3 O6 . . 173.9(5) ?
O1 Ta3 O6 3_665 . 91.5(5) ?
O7 Ta3 O6 . . 82.4(5) ?
O6 Ta3 O6 3 . 82.9(6) ?
O3 Ta3 Ta4 . . 113.2(4) ?
O1 Ta3 Ta4 . . 127.0(4) ?
O1 Ta3 Ta4 3_665 . 127.0(4) ?
O7 Ta3 Ta4 . . 55.1(6) ?
O6 Ta3 Ta4 3 . 47.1(3) ?
O6 Ta3 Ta4 . . 47.1(3) ?
O6 Ta4 O6 5 3 76.4(5) ?
O6 Ta4 O6 5 16_556 138.2(2) ?
O6 Ta4 O6 3 16_556 138.2(2) ?
O6 Ta4 O6 5 . 76.4(5) ?
O6 Ta4 O6 3 . 76.4(5) ?
O6 Ta4 O6 16_556 . 88.9(6) ?
O6 Ta4 O6 5 18_556 138.2(2) ?
O6 Ta4 O6 3 18_556 88.9(6) ?
O6 Ta4 O6 16_556 18_556 76.4(5) ?
O6 Ta4 O6 . 18_556 138.2(2) ?
O6 Ta4 O6 5 14_556 88.9(6) ?
O6 Ta4 O6 3 14_556 138.2(2) ?
O6 Ta4 O6 16_556 14_556 76.4(5) ?
O6 Ta4 O6 . 14_556 138.2(2) ?
O6 Ta4 O6 18_556 14_556 76.4(5) ?
O6 Ta4 O7 5 3 69.09(12) ?
O6 Ta4 O7 3 3 69.09(12) ?
O6 Ta4 O7 16_556 3 135.5(3) ?
O6 Ta4 O7 . 3 135.5(3) ?
O6 Ta4 O7 18_556 3 69.09(12) ?
O6 Ta4 O7 14_556 3 69.09(12) ?
O6 Ta4 O7 5 . 135.5(3) ?
O6 Ta4 O7 3 . 69.09(12) ?
O6 Ta4 O7 16_556 . 69.09(12) ?
O6 Ta4 O7 . . 69.09(12) ?
O6 Ta4 O7 18_556 . 69.09(12) ?
O6 Ta4 O7 14_556 . 135.5(3) ?
O7 Ta4 O7 3 . 120.0000(10) ?
O6 Ta4 O7 5 14_556 69.09(12) ?
O6 Ta4 O7 3 14_556 135.5(3) ?
O6 Ta4 O7 16_556 14_556 69.09(12) ?
O6 Ta4 O7 . 14_556 69.09(12) ?
O6 Ta4 O7 18_556 14_556 135.5(3) ?
O6 Ta4 O7 14_556 14_556 69.09(12) ?
O7 Ta4 O7 3 14_556 120.0000(10) ?
O7 Ta4 O7 . 14_556 120.000(2) ?
Ta3 Ta4 Ta3 3 16_556 135.741(10) ?
Ta3 Ta4 Ta3 5 16_556 135.741(10) ?
Ta3 O1 Ta3 . 5_565 140.3(7) ?
Ta2 O2 Ta2 . 5_665 151.8(7) ?
Ta1 O3 Ta3 . . 139.9(7) ?
Ta2 O4 Ta1 . . 146.5(7) ?
Ta2 O5 Ta2 5 . 132.0(6) ?
Ta2 O5 Ta2 5 15 104.3(3) ?
Ta2 O5 Ta2 . 15 104.3(3) ?
Ta3 O6 Ta3 5 . 145.0(6) ?
Ta3 O6 Ta4 5 . 89.8(3) ?
Ta3 O6 Ta4 . . 89.8(3) ?
Ta3 O7 Ta3 . 16_556 167.5(11) ?
Ta3 O7 Ta4 . . 83.8(6) ?
Ta3 O7 Ta4 16_556 . 83.8(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 O3 . 1.928(12) ?
Ta1 O3 5 1.928(12) ?
Ta1 O3 3 1.928(12) ?
Ta1 O4 5 2.050(11) ?
Ta1 O4 3 2.050(11) ?
Ta1 O4 . 2.050(11) ?
Ta2 O4 . 1.850(11) ?
Ta2 O2 . 1.925(7) ?
Ta2 O2 3_655 1.925(8) ?
Ta2 O5 3 2.070(4) ?
Ta2 O5 . 2.070(4) ?
Ta2 O5 17 2.114(10) ?
Ta2 Ta2 15 3.3049(10) ?
Ta2 Ta2 17 3.3049(10) ?
Ta3 O3 . 1.940(12) ?
Ta3 O1 . 1.941(12) ?
Ta3 O1 3_665 1.941(12) ?
Ta3 O7 . 1.960(2) ?
Ta3 O6 3 2.028(12) ?
Ta3 O6 . 2.027(10) ?
Ta3 Ta4 . 2.9631(8) ?
Ta4 O6 5 2.170(12) ?
Ta4 O6 3 2.170(12) ?
Ta4 O6 16_556 2.170(12) ?
Ta4 O6 . 2.170(12) ?
Ta4 O6 18_556 2.170(12) ?
Ta4 O6 14_556 2.170(12) ?
Ta4 O7 3 2.45(2) ?
Ta4 O7 . 2.45(2) ?
Ta4 O7 14_556 2.446(19) ?
Ta4 Ta3 3 2.9631(8) ?
Ta4 Ta3 5 2.9631(8) ?
Ta4 Ta3 16_556 2.9631(8) ?
