#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/18/4341832.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_4341832
loop_
_publ_author_name
'Ling, Jie'
'Hobbs, Franklin'
'Prendergast, Steven'
'Adelani, Pius O.'
'Babo, Jean-Marie'
'Qiu, Jie'
'Weng, Zhehui'
'Burns, Peter C.'
_publ_section_title
;
 Hybrid Uranium-Transition-Metal Oxide Cage Clusters.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141201075026001
_journal_paper_doi               10.1021/ic5018449
_journal_year                    2014
_chemical_formula_moiety         '[(UO2)18(O2)15(W2O9)(PO4)12(H2O)6]'
_chemical_formula_sum            'O129 P12 U18 W2'
_chemical_formula_weight         7087.88
_chemical_melting_point          ?
_chemical_name_common            U18W2P6
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   none
_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            2
_cell_length_a                   26.272(3)
_cell_length_b                   26.272(3)
_cell_length_c                   21.354(2)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      1.31
_cell_volume                     12764(2)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95485
_diffrn_reflns_theta_full        22.35
_diffrn_reflns_theta_max         22.35
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    12.405
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.244
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+590.1218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                2636
_reflns_number_total             3045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018449_si_008.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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 
;
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4341832
_shelx_f_squared_multiplier      1.000
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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
U1 U 0.19122(2) 0.38244(4) 0.34757(4) 0.0318(3) Uani 1 2 d S
U2 U 0.19094(4) 0.59547(2) 0.56251(4) 0.0306(3) Uani 1 2 d S
U3 U 0.23626(2) 0.47252(4) 0.51136(4) 0.0314(3) Uani 1 2 d S
W1 W 0.3333 0.6667 0.67645(7) 0.0311(5) Uani 1 6 d S
P1 P 0.3101(2) 0.4110(2) 0.4125(2) 0.0333(11) Uani 1 1 d .
O1 O 0.2603(5) 0.4204(4) 0.4381(5) 0.025(2) Uiso 1 1 d .
O2 O 0.2664(3) 0.5329(6) 0.4587(6) 0.015(3) Uiso 1 2 d S
O3 O 0.2279(3) 0.4557(6) 0.3181(7) 0.023(3) Uiso 1 2 d S
O4 O 0.1179(7) 0.5590(3) 0.4758(7) 0.028(4) Uiso 1 2 d S
O5 O 0.3999(9) 0.6999(5) 0.7500 0.028(5) Uiso 1 4 d S
O6 O 0.2037(4) 0.4074(7) 0.5612(7) 0.032(4) Uiso 1 2 d S
O7 O 0.1617(4) 0.4964(4) 0.5375(4) 0.024(2) Uiso 1 1 d .
O8 O 0.2069(5) 0.5183(5) 0.5866(5) 0.032(3) Uiso 1 1 d .
O9 O 0.1336(7) 0.5668(3) 0.6186(8) 0.034(4) Uiso 1 2 d S
O10 O 0.2839(5) 0.3800(5) 0.3501(5) 0.028(3) Uiso 1 1 d .
O11 O 0.2001(7) 0.3455(8) 0.2500 0.040(4) Uiso 1 2 d S
O12 O 0.2489(7) 0.6244(4) 0.5055(8) 0.038(4) Uiso 1 2 d S
O13 O 0.1550(3) 0.3100(6) 0.3800(7) 0.027(4) Uiso 1 2 d S
O14 O 0.2628(7) 0.6314(4) 0.6407(8) 0.037(4) Uiso 1 2 d S
O15 O 0.3181(6) 0.3689(6) 0.4559(6) 0.055(4) Uiso 1 1 d .
O16 O 0.3637(6) 0.4678(6) 0.4027(6) 0.052(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O13 U1 O3 177.9(7) . .
O13 U1 O11 90.8(6) . 20
O3 U1 O11 91.2(6) . 20
O13 U1 O11 90.8(6) . .
O3 U1 O11 91.2(6) . .
O11 U1 O11 35.5(8) 20 .
O13 U1 O1 91.1(5) . .
O3 U1 O1 87.1(4) . .
O11 U1 O1 165.8(4) 20 .
O11 U1 O1 130.3(5) . .
O13 U1 O1 91.1(5) . 20
O3 U1 O1 87.1(4) . 20
O11 U1 O1 130.3(5) 20 20
O11 U1 O1 165.8(4) . 20
O1 U1 O1 63.7(5) . 20
O13 U1 O10 88.3(2) . 20
O3 U1 O10 91.7(2) . 20
O11 U1 O10 72.9(4) 20 20
O11 U1 O10 108.4(5) . 20
O1 U1 O10 121.2(3) . 20
O1 U1 O10 57.5(3) 20 20
O13 U1 O10 88.3(2) . .
O3 U1 O10 91.7(2) . .
O11 U1 O10 108.4(5) 20 .
O11 U1 O10 72.9(4) . .
O1 U1 O10 57.5(3) . .
O1 U1 O10 121.2(3) 20 .
O10 U1 O10 176.4(5) 20 .
O13 U1 P1 91.1(2) . .
O3 U1 P1 87.8(2) . .
O11 U1 P1 136.8(4) 20 .
O11 U1 P1 101.3(4) . .
O1 U1 P1 29.0(2) . .
O1 U1 P1 92.8(2) 20 .
O10 U1 P1 150.3(3) 20 .
O10 U1 P1 28.6(3) . .
O13 U1 P1 91.1(2) . 20
O3 U1 P1 87.8(2) . 20
O11 U1 P1 101.3(4) 20 20
O11 U1 P1 136.8(4) . 20
O1 U1 P1 92.8(2) . 20
O1 U1 P1 29.0(2) 20 20
O10 U1 P1 28.6(3) 20 20
O10 U1 P1 150.3(3) . 20
P1 U1 P1 121.76(17) . 20
O13 U1 U3 97.6(5) . .
O3 U1 U3 80.3(5) . .
O11 U1 U3 160.4(4) 20 .
O11 U1 U3 160.4(4) . .
O1 U1 U3 32.4(2) . .
O1 U1 U3 32.4(2) 20 .
O10 U1 U3 89.6(2) 20 .
O10 U1 U3 89.6(2) . .
P1 U1 U3 61.01(8) . .
P1 U1 U3 61.01(8) 20 .
O12 U2 O9 179.9(10) . .
O12 U2 O8 92.0(3) . .
O9 U2 O8 88.0(3) . .
O12 U2 O8 92.0(3) . 21_565
O9 U2 O8 88.0(3) . 21_565
O8 U2 O8 148.5(5) . 21_565
O12 U2 O14 88.3(7) . .
O9 U2 O14 91.9(7) . .
O8 U2 O14 74.5(3) . .
O8 U2 O14 74.5(3) 21_565 .
O12 U2 O7 93.1(3) . .
O9 U2 O7 86.9(3) . .
O8 U2 O7 36.4(4) . .
O8 U2 O7 172.7(4) 21_565 .
O14 U2 O7 110.9(2) . .
O12 U2 O7 93.1(3) . 21_565
O9 U2 O7 86.9(3) . 21_565
O8 U2 O7 172.7(4) . 21_565
O8 U2 O7 36.4(4) 21_565 21_565
O14 U2 O7 110.9(2) . 21_565
O7 U2 O7 138.0(5) . 21_565
O12 U2 O4 89.2(6) . .
O9 U2 O4 90.7(6) . .
O8 U2 O4 105.6(3) . .
O8 U2 O4 105.6(3) 21_565 .
O14 U2 O4 177.5(5) . .
O7 U2 O4 69.3(2) . .
O7 U2 O4 69.3(2) 21_565 .
O2 U3 O6 176.4(6) . .
O2 U3 O8 95.2(4) . 20
O6 U3 O8 87.8(5) . 20
O2 U3 O8 95.2(4) . .
O6 U3 O8 87.8(5) . .
O8 U3 O8 71.2(5) 20 .
O2 U3 O1 88.2(4) . .
O6 U3 O1 88.8(5) . .
O8 U3 O1 110.4(4) 20 .
O8 U3 O1 176.1(4) . .
O2 U3 O1 88.2(4) . 20
O6 U3 O1 88.8(5) . 20
O8 U3 O1 176.1(4) 20 20
O8 U3 O1 110.4(4) . 20
O1 U3 O1 67.7(5) . 20
O2 U3 O7 88.4(3) . 20
O6 U3 O7 92.7(3) . 20
O8 U3 O7 36.0(3) 20 20
O8 U3 O7 107.0(4) . 20
O1 U3 O7 75.0(3) . 20
O1 U3 O7 142.6(3) 20 20
O2 U3 O7 88.4(3) . .
O6 U3 O7 92.7(3) . .
O8 U3 O7 107.0(4) 20 .
O8 U3 O7 36.0(3) . .
O1 U3 O7 142.6(3) . .
O1 U3 O7 75.0(3) 20 .
O7 U3 O7 142.2(5) 20 .
O2 U3 U1 81.1(4) . .
O6 U3 U1 95.3(5) . .
O8 U3 U1 144.3(3) 20 .
O8 U3 U1 144.3(3) . .
O1 U3 U1 34.4(2) . .
O1 U3 U1 34.4(2) 20 .
O7 U3 U1 108.4(2) 20 .
O7 U3 U1 108.4(2) . .
O14 W1 O14 102.9(6) . 3_565
O14 W1 O14 102.9(6) . 2_665
O14 W1 O14 102.9(6) 3_565 2_665
O14 W1 O5 89.8(5) . 2_665
O14 W1 O5 89.8(5) 3_565 2_665
O14 W1 O5 159.4(7) 2_665 2_665
O14 W1 O5 159.4(7) . .
O14 W1 O5 89.8(5) 3_565 .
O14 W1 O5 89.8(5) 2_665 .
O5 W1 O5 73.9(6) 2_665 .
O14 W1 O5 89.8(5) . 3_565
O14 W1 O5 159.4(7) 3_565 3_565
O14 W1 O5 89.8(5) 2_665 3_565
O5 W1 O5 73.9(6) 2_665 3_565
O5 W1 O5 73.9(6) . 3_565
O14 W1 W1 115.5(5) . 16_557
O14 W1 W1 115.5(5) 3_565 16_557
O14 W1 W1 115.5(5) 2_665 16_557
O5 W1 W1 44.0(4) 2_665 16_557
O5 W1 W1 44.0(4) . 16_557
O5 W1 W1 44.0(4) 3_565 16_557
O16 P1 O15 114.2(8) . .
O16 P1 O1 110.3(7) . .
O15 P1 O1 109.4(7) . .
O16 P1 O10 111.4(7) . .
O15 P1 O10 109.1(7) . .
O1 P1 O10 101.7(6) . .
O16 P1 U1 121.0(6) . .
O15 P1 U1 124.8(6) . .
O1 P1 U1 51.4(4) . .
O10 P1 U1 50.4(4) . .
P1 O1 U3 144.9(6) . .
P1 O1 U1 99.6(5) . .
U3 O1 U1 113.2(4) . .
W1 O5 W1 92.1(8) . 16_557
O8 O7 U2 69.9(6) . .
O8 O7 U3 70.3(6) . .
U2 O7 U3 118.6(4) . .
O7 O8 U2 73.7(6) . .
O7 O8 U3 73.8(6) . .
U2 O8 U3 122.8(5) . .
P1 O10 U1 101.0(5) . .
O11 O11 U1 72.3(4) 20 .
O11 O11 U1 72.3(4) 20 16_556
U1 O11 U1 124.0(7) . 16_556
W1 O14 U2 159.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O13 1.788(15) .
U1 O3 1.782(14) .
U1 O11 2.359(8) 20
U1 O11 2.359(8) .
U1 O1 2.493(10) .
U1 O1 2.493(10) 20
U1 O10 2.469(11) 20
U1 O10 2.469(11) .
U1 P1 3.145(4) .
U1 P1 3.145(4) 20
U1 U3 4.0539(13) .
U2 O12 1.794(17) .
U2 O9 1.771(16) .
U2 O8 2.325(11) .
U2 O8 2.325(11) 21_565
U2 O14 2.337(17) .
U2 O7 2.378(10) .
U2 O7 2.378(10) 21_565
U2 O4 2.488(15) .
U3 O2 1.775(13) .
U3 O6 1.824(16) .
U3 O8 2.355(11) 20
U3 O8 2.355(11) .
U3 O1 2.364(10) .
U3 O1 2.364(10) 20
U3 O7 2.402(10) 20
U3 O7 2.402(10) .
W1 O14 1.777(17) .
W1 O14 1.777(17) 3_565
W1 O14 1.777(17) 2_665
W1 O5 2.182(15) 2_665
W1 O5 2.182(15) .
W1 O5 2.182(15) 3_565
W1 W1 3.141(3) 16_557
P1 O16 1.467(14) .
P1 O15 1.536(15) .
P1 O1 1.547(11) .
P1 O10 1.533(11) .
O5 W1 2.182(15) 16_557
O7 O8 1.469(14) .
O11 O11 1.44(3) 20
O11 U1 2.359(8) 16_556
