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#$Date: 2018-08-20 15:59:23 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300262
loop_
_publ_author_name
'Bassil, Bassem S.'
'Nellutla, Saritha'
'Kortz, Ulrich'
'Stowe, Ashley C.'
'van Tol, Johan'
'Dalal, Naresh S.'
'Keita, Bineta'
'Nadjo, Louis'
_publ_section_title
;
 The Satellite-Shaped Co-15 Polyoxotungstate
 [Co₆(H₂O)₃₀{Co₉Cl₂(OH)₃(H₂O)₉(SiW₈O₃₁)₃}]⁵⁻
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2659
_journal_page_last               2665
_journal_paper_doi               10.1021/ic048269x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cl2 Co15 H155 Na5 O172 Si3 W24'
_chemical_formula_weight         8475.19
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.8754(17)
_cell_length_b                   19.8754(17)
_cell_length_c                   22.344(4)
_cell_measurement_temperature    200(2)
_cell_volume                     7643.9(16)
_diffrn_ambient_temperature      473(2)
_exptl_crystal_density_diffrn    3.622
_refine_diff_density_rms         0.503
_cod_duplicate_entry             4300781
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.57296(4) 0.00740(4) 0.66808(3) 0.01000(15) Uani 1 1 d . . .
W2 W 0.58188(4) -0.13076(4) 0.58977(3) 0.00991(14) Uani 1 1 d . . .
W3 W 0.73919(4) -0.00389(4) 0.66687(3) 0.01114(15) Uani 1 1 d . . .
W4 W 0.68254(4) -0.21309(4) 0.67686(3) 0.01007(14) Uani 1 1 d . . .
Co1 Co 0.41742(13) -0.19175(13) 0.68203(10) 0.0094(4) Uani 1 1 d . . .
Co2 Co 0.39218(18) -0.06776(18) 0.7500 0.0107(6) Uani 1 2 d S . .
Co3 Co 0.5842(2) -0.14903(19) 0.42083(13) 0.0314(7) Uani 1 1 d . . .
Si1 Si 0.5766(4) -0.1430(4) 0.7500 0.0120(13) Uani 1 2 d S . .
Na1 Na 1.0000 0.0000 0.6890(8) 0.035(4) Uani 1 3 d S . .
Na2 Na 1.0000 0.0000 0.572(2) 0.052(10) Uani 0.50 3 d SP . .
Cl1 Cl 0.3333 -0.3333 0.6702(3) 0.0131(13) Uani 1 3 d S . .
O1S1 O 0.6081(7) -0.0853(7) 0.6897(5) 0.010(2) Uiso 1 1 d . . .
O2S1 O 0.6191(9) -0.1950(9) 0.7500 0.007(3) Uiso 1 2 d S . .
O3S1 O 0.4852(10) -0.1957(9) 0.7500 0.011(3) Uiso 1 2 d S . .
O12 O 0.5660(7) -0.0443(7) 0.5920(5) 0.013(2) Uiso 1 1 d . . .
O13 O 0.6880(6) 0.0563(6) 0.6569(5) 0.010(2) Uiso 1 1 d . . .
O1A O 0.5959(10) 0.0368(10) 0.7500 0.013(3) Uiso 1 2 d S . .
O1T O 0.5634(8) 0.0841(8) 0.6418(6) 0.022(3) Uiso 1 1 d . . .
O1CC O 0.4747(6) -0.0673(7) 0.6875(5) 0.010(2) Uiso 1 1 d . . .
O12C O 0.3540(9) -0.1833(9) 0.7500 0.008(3) Uiso 1 2 d S . .
O23 O 0.6948(7) -0.0494(7) 0.5906(5) 0.014(2) Uiso 1 1 d . . .
O24 O 0.6211(7) -0.1948(7) 0.6211(5) 0.012(2) Uiso 1 1 d . . .
O2T O 0.5756(7) -0.1504(7) 0.5131(5) 0.015(2) Uiso 1 1 d . . .
O2CO O 0.4857(7) -0.1966(7) 0.6162(5) 0.015(2) Uiso 1 1 d . . .
O34 O 0.7445(7) -0.0932(7) 0.6816(5) 0.014(2) Uiso 1 1 d . . .
O3A O 0.7525(10) 0.0234(10) 0.7500 0.016(4) Uiso 1 2 d S . .
O3T O 0.8333(8) 0.0627(8) 0.6423(6) 0.020(3) Uiso 1 1 d . . .
O4A O 0.7363(10) -0.2090(10) 0.7500 0.014(3) Uiso 1 2 d S . .
O4B O 0.6127(7) -0.3147(7) 0.6835(6) 0.016(3) Uiso 1 1 d . . .
O4T O 0.7507(7) -0.2159(7) 0.6293(5) 0.015(2) Uiso 1 1 d . . .
O1W1 O 0.3424(7) -0.1834(8) 0.6186(6) 0.018(3) Uiso 1 1 d . . .
O1W2 O 0.4443(11) 0.0540(11) 0.7500 0.021(4) Uiso 1 2 d S . .
O1W3 O 0.6078(11) -0.0296(11) 0.4165(8) 0.043(4) Uiso 1 1 d . . .
O2W3 O 0.4688(11) -0.1847(11) 0.4132(8) 0.045(4) Uiso 1 1 d . . .
O3W3 O 0.5638(11) -0.2631(11) 0.4249(9) 0.046(4) Uiso 1 1 d . . .
O4W3 O 0.7017(10) -0.1041(10) 0.4252(7) 0.035(4) Uiso 1 1 d . . .
O5W3 O 0.5947(13) -0.1447(13) 0.3262(10) 0.060(6) Uiso 1 1 d . . .
O1W O 0.3333 -0.3333 0.3524(10) 0.020(5) Uiso 1 3 d S . .
O2W O 0.8189(17) -0.2829(17) 0.7500 0.050(7) Uiso 1 2 d S . .
O3W O 0.7268(18) 0.1938(18) 0.7500 0.059(8) Uiso 1 2 d S . .
O4W O 0.900(2) -0.034(2) 0.7500 0.072(9) Uiso 1 2 d S . .
O5W O 0.406(2) -0.200(2) 0.2500 0.083(11) Uiso 1 2 d S . .
O6W O 0.5000 0.0000 0.5000 0.087(11) Uiso 1 2 d S . .
O7W O 0.614(3) 0.160(3) 0.501(3) 0.091(17) Uiso 0.50 1 d P . .
O8W O 1.084(4) -0.001(5) 0.503(4) 0.13(3) Uiso 0.50 1 d P . .
O9W O 0.7317(15) 0.0524(14) 0.4974(11) 0.072(7) Uiso 1 1 d . . .
O10W O 0.9869(18) 0.0839(18) 0.6403(14) 0.098(9) Uiso 1 1 d . . .
O11W O 0.7750(18) -0.1089(18) 0.5279(15) 0.099(9) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1T 1.731(13) . ?
W1 O1CC 1.818(11) . ?
W1 O1A 1.906(5) . ?
W1 O12 1.956(12) . ?
W1 O13 2.003(11) . ?
W1 O1S1 2.325(11) . ?
W2 O2T 1.748(12) . ?
W2 O2CO 1.792(12) . ?
W2 O12 1.896(12) . ?
W2 O24 1.926(12) . ?
W2 O23 2.005(12) . ?
W2 O1S1 2.368(11) . ?
W3 O3T 1.755(13) . ?
W3 O34 1.861(12) . ?
W3 O3A 1.916(4) . ?
W3 O23 1.925(12) . ?
W3 O13 1.932(11) . ?
W3 O1S1 2.334(11) . ?
W4 O4T 1.744(12) . ?
W4 O4B 1.795(13) . ?
W4 O24 1.902(12) . ?
W4 O4A 1.931(9) . ?
W4 O34 2.066(12) . ?
W4 O2S1 2.201(10) . ?
Co1 O12C 2.034(10) . ?
Co1 O2CO 2.036(12) . ?
Co1 O3S1 2.057(11) . ?
Co1 O1W1 2.123(13) . ?
Co1 O1CC 2.148(11) . ?
Co1 Cl1 2.465(2) . ?
Co2 O12C 2.026(16) . ?
Co2 O1W2 2.102(19) . ?
Co2 O4B 2.108(13) 2_545 ?
Co2 O4B 2.108(13) 11_547 ?
Co2 O1CC 2.152(12) 10_557 ?
Co2 O1CC 2.152(12) . ?
Co3 O2W3 2.042(19) . ?
Co3 O4W3 2.044(17) . ?
Co3 O2T 2.068(12) . ?
Co3 O3W3 2.096(19) . ?
Co3 O5W3 2.12(2) . ?
Co3 O1W3 2.179(19) . ?
Si1 O3S1 1.580(18) . ?
Si1 O2S1 1.629(16) . ?
Si1 O1S1 1.674(12) 10_557 ?
Si1 O1S1 1.674(12) . ?
Na1 O10W 2.11(3) 2_645 ?
Na1 O10W 2.11(3) . ?
Na1 O10W 2.11(3) 3_765 ?
Na1 O4W 2.21(3) 3_765 ?
Na1 O4W 2.21(3) 2_645 ?
Na1 O4W 2.21(3) . ?
Na1 Na2 2.62(5) . ?
Na1 Na1 2.73(3) 10_557 ?
Na2 O8W 2.28(8) 3_765 ?
Na2 O8W 2.28(8) 2_645 ?
Na2 O8W 2.28(8) . ?
Na2 O8W 2.37(8) 8_666 ?
Na2 O8W 2.37(8) 7_756 ?
Na2 O8W 2.37(8) 9_546 ?
Na2 O10W 2.37(4) 3_765 ?
Na2 O10W 2.37(4) . ?
Na2 O10W 2.37(4) 2_645 ?
Na2 Na2 3.21(9) 7_756 ?
Cl1 Co1 2.465(2) 2_545 ?
Cl1 Co1 2.465(2) 3_655 ?
O2S1 W4 2.201(10) 10_557 ?
O3S1 Co1 2.057(11) 10_557 ?
O1A W1 1.906(5) 10_557 ?
O12C Co1 2.034(10) 10_557 ?
O3A W3 1.916(4) 10_557 ?
O4A W4 1.931(9) 10_557 ?
O4B Co2 2.108(13) 3_655 ?
O4W Na1 2.21(3) 10_557 ?
O8W O8W 1.69(7) 8_666 ?
O8W O8W 1.69(7) 9_546 ?
O8W Na2 2.37(8) 7_756 ?
