#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105732.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_7105732
loop_
_publ_author_name
'Andrea Alsobrook'
'Brad Hauser'
'Joseph Hupp'
'Evgeny V.Alekseev'
'Wulf Depmeier'
'Thomas Albrecht-Schmitt'
_publ_section_title
;
 Cubic and rhombohedral heterobimetallic networks constructed from
 uranium, transition metals, and phosphonoacetate: new methods for
 constructing porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              9167
_journal_paper_doi               10.1039/c0cc03507f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C12 H12 Cd3 O61 P6 U6'
_chemical_formula_sum            'C12 H12 Cd3 O61 P6 U6'
_chemical_formula_weight         3083.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.962(2)
_cell_length_b                   18.962(2)
_cell_length_c                   14.0112(18)
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.91
_cell_volume                     4362.9(9)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '0.3 /w exposure'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17130
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    18.011
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4074
_exptl_crystal_size_max          0.10265
_exptl_crystal_size_mid          0.08111
_exptl_crystal_size_min          0.06538
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.000038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+52.6651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                1937
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03507F.TXT
_cod_data_source_block           r-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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_cell_volume        4362.7(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7105732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
U1 U 0.393612(12) -0.034522(13) -0.258795(14) 0.01567(8) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.0000 0.0000 0.0161(2) Uani 1 6 d S . .
Cd2 Cd 0.0000 0.0000 -0.24159(5) 0.01833(16) Uani 1 3 d S . .
P1 P 0.27560(10) 0.04274(9) -0.15464(10) 0.0170(3) Uani 1 1 d . . .
O1 O 0.2677(3) 0.1189(3) -0.1575(3) 0.0343(12) Uani 1 1 d . . .
O2 O 0.3017(2) 0.0287(2) -0.0567(3) 0.0174(8) Uani 1 1 d . . .
O3 O 0.3334(2) 0.0463(2) -0.2334(3) 0.0190(9) Uani 1 1 d . . .
O4 O 0.1313(2) -0.0632(2) -0.0164(3) 0.0228(9) Uani 1 1 d . . .
O5 O 0.0639(2) -0.0302(2) -0.1188(3) 0.0187(8) Uani 1 1 d . . .
O6 O 0.4744(2) 0.0448(3) -0.3228(3) 0.0296(11) Uani 1 1 d . . .
O7 O 0.3144(2) -0.1101(2) -0.1891(3) 0.0160(8) Uani 1 1 d . . .
O8 O 0.4511(3) 0.0549(3) -0.1107(3) 0.0435(14) Uani 1 1 d . . .
O9 O 0.0838(6) 0.1014(7) -0.3358(7) 0.037(3) Uani 0.45 1 d P . .
O10 O 0.0000 0.0000 -0.4093(10) 0.027(3) Uiso 0.50 3 d SP . .
O11 O -0.0346(5) -0.1341(5) -0.2815(5) 0.031(2) Uani 0.55 1 d P . .
C1 C 0.1756(4) -0.0428(4) -0.1779(4) 0.0199(12) Uani 1 1 d . . .
H3A H 0.1555 -0.0360 -0.2405 0.024 Uiso 1 1 calc R . .
H3B H 0.1778 -0.0938 -0.1795 0.024 Uiso 1 1 calc R . .
C2 C 0.1196(4) -0.0467(3) -0.1000(4) 0.0177(12) Uani 1 1 d . . .
O1W O 0.1778(5) 0.5657(5) 0.1625(6) 0.0271(19) Uani 0.50 1 d P . .
O2W O -0.0951(5) -0.2406(5) -0.3417(5) 0.0186(17) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O6 U1 O7 176.74(18) . . ?
O6 U1 O1 92.32(19) . 18_544 ?
O7 U1 O1 86.99(16) . 18_544 ?
O6 U1 O3 91.09(18) . . ?
O7 U1 O3 87.26(15) . . ?
O1 U1 O3 136.91(14) 18_544 . ?
O6 U1 O2 90.42(16) . 8_544 ?
O7 U1 O2 91.82(15) . 8_544 ?
O1 U1 O2 148.78(15) 18_544 8_544 ?
O3 U1 O2 74.06(14) . 8_544 ?
O6 U1 O4 93.74(18) . 8_544 ?
O7 U1 O4 89.15(16) . 8_544 ?
O1 U1 O4 74.86(15) 18_544 8_544 ?
O3 U1 O4 147.65(14) . 8_544 ?
O2 U1 O4 73.94(13) 8_544 8_544 ?
O6 U1 O8 86.93(17) . . ?
O7 U1 O8 89.85(16) . . ?
O1 U1 O8 69.07(18) 18_544 . ?
O3 U1 O8 68.25(16) . . ?
O2 U1 O8 142.14(17) 8_544 . ?
O4 U1 O8 143.92(16) 8_544 . ?
O5 Cd1 O5 73.13(15) 11 10 ?
O5 Cd1 O5 73.13(15) 11 12 ?
O5 Cd1 O5 73.13(15) 10 12 ?
O5 Cd1 O5 106.87(15) 11 3 ?
O5 Cd1 O5 106.87(15) 10 3 ?
O5 Cd1 O5 180.0 12 3 ?
O5 Cd1 O5 106.87(15) 11 . ?
O5 Cd1 O5 180.0 10 . ?
O5 Cd1 O5 106.87(15) 12 . ?
O5 Cd1 O5 73.13(15) 3 . ?
O5 Cd1 O5 180.0 11 2 ?
O5 Cd1 O5 106.87(15) 10 2 ?
O5 Cd1 O5 106.87(15) 12 2 ?
O5 Cd1 O5 73.13(15) 3 2 ?
O5 Cd1 O5 73.13(15) . 2 ?
O5 Cd1 Cd2 43.46(9) 11 10 ?
O5 Cd1 Cd2 43.46(9) 10 10 ?
O5 Cd1 Cd2 43.46(10) 12 10 ?
O5 Cd1 Cd2 136.54(10) 3 10 ?
O5 Cd1 Cd2 136.54(9) . 10 ?
O5 Cd1 Cd2 136.54(9) 2 10 ?
O5 Cd1 Cd2 136.54(9) 11 . ?
O5 Cd1 Cd2 136.54(9) 10 . ?
O5 Cd1 Cd2 136.54(10) 12 . ?
O5 Cd1 Cd2 43.46(10) 3 . ?
O5 Cd1 Cd2 43.46(9) . . ?
O5 Cd1 Cd2 43.46(9) 2 . ?
Cd2 Cd1 Cd2 180.0 10 . ?
O9 Cd2 O9 88.1(4) 2 . ?
O9 Cd2 O9 88.1(4) 2 3 ?
O9 Cd2 O9 88.1(4) . 3 ?
O9 Cd2 O5 88.9(3) 2 3 ?
O9 Cd2 O5 156.9(3) . 3 ?
O9 Cd2 O5 114.6(3) 3 3 ?
O9 Cd2 O5 156.9(3) 2 . ?
O9 Cd2 O5 114.6(3) . . ?
O9 Cd2 O5 88.9(3) 3 . ?
O5 Cd2 O5 71.64(15) 3 . ?
O9 Cd2 O5 114.6(3) 2 2 ?
O9 Cd2 O5 88.9(3) . 2 ?
O9 Cd2 O5 156.9(3) 3 2 ?
O5 Cd2 O5 71.64(15) 3 2 ?
O5 Cd2 O5 71.64(15) . 2 ?
O9 Cd2 O10 53.4(3) 2 . ?
O9 Cd2 O10 53.4(3) . . ?
O9 Cd2 O10 53.4(3) 3 . ?
O5 Cd2 O10 137.49(9) 3 . ?
O5 Cd2 O10 137.49(9) . . ?
O5 Cd2 O10 137.49(9) 2 . ?
O9 Cd2 O11 86.8(3) 2 . ?
O9 Cd2 O11 119.2(4) . . ?
O9 Cd2 O11 31.2(3) 3 . ?
O5 Cd2 O11 83.5(2) 3 . ?
O5 Cd2 O11 79.0(2) . . ?
O5 Cd2 O11 146.1(2) 2 . ?
O10 Cd2 O11 76.27(19) . . ?
O9 Cd2 O11 31.2(3) 2 3 ?
O9 Cd2 O11 86.8(3) . 3 ?
O9 Cd2 O11 119.2(4) 3 3 ?
O5 Cd2 O11 79.0(2) 3 3 ?
O5 Cd2 O11 146.1(2) . 3 ?
O5 Cd2 O11 83.5(2) 2 3 ?
O10 Cd2 O11 76.27(19) . 3 ?
O11 Cd2 O11 114.55(14) . 3 ?
O9 Cd2 O11 119.2(4) 2 2 ?
O9 Cd2 O11 31.2(3) . 2 ?
O9 Cd2 O11 86.8(3) 3 2 ?
O5 Cd2 O11 146.1(2) 3 2 ?
O5 Cd2 O11 83.5(2) . 2 ?
O5 Cd2 O11 79.0(2) 2 2 ?
O10 Cd2 O11 76.27(19) . 2 ?
O11 Cd2 O11 114.55(14) . 2 ?
O11 Cd2 O11 114.55(14) 3 2 ?
O9 Cd2 Cd1 126.6(3) 2 . ?
O9 Cd2 Cd1 126.6(3) . . ?
O9 Cd2 Cd1 126.6(3) 3 . ?
O5 Cd2 Cd1 42.51(9) 3 . ?
O5 Cd2 Cd1 42.51(9) . . ?
O5 Cd2 Cd1 42.51(9) 2 . ?
O10 Cd2 Cd1 180.000(1) . . ?
O11 Cd2 Cd1 103.73(19) . . ?
O11 Cd2 Cd1 103.73(19) 3 . ?
O11 Cd2 Cd1 103.73(19) 2 . ?
O1 P1 O2 112.4(2) . . ?
O1 P1 O3 110.3(2) . . ?
O2 P1 O3 111.6(2) . . ?
O1 P1 C1 106.8(3) . . ?
O2 P1 C1 107.0(2) . . ?
O3 P1 C1 108.4(2) . . ?
P1 O1 U1 143.7(3) . 17_554 ?
P1 O2 U1 136.7(2) . 6 ?
P1 O3 U1 130.5(2) . . ?
C2 O4 U1 138.3(4) . 6 ?
C2 O5 Cd1 121.3(3) . . ?
C2 O5 Cd2 144.1(4) . . ?
Cd1 O5 Cd2 94.02(14) . . ?
O11 O9 Cd2 80.7(6) 2 . ?
O9 O11 Cd2 68.2(6) 3 . ?
C2 C1 P1 108.2(4) . . ?
C2 C1 H3A 110.1 . . ?
P1 C1 H3A 110.1 . . ?
C2 C1 H3B 110.1 . . ?
P1 C1 H3B 110.1 . . ?
H3A C1 H3B 108.4 . . ?
O4 C2 O5 121.6(5) . . ?
O4 C2 C1 118.8(5) . . ?
O5 C2 C1 119.5(5) . . ?
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
U1 O6 1.763(4) . ?
U1 O7 1.764(4) . ?
U1 O1 2.346(4) 18_544 ?
U1 O3 2.350(4) . ?
U1 O2 2.375(4) 8_544 ?
U1 O4 2.376(4) 8_544 ?
U1 O8 2.553(4) . ?
Cd1 O5 2.293(4) 11 ?
Cd1 O5 2.293(4) 10 ?
Cd1 O5 2.293(4) 12 ?
Cd1 O5 2.293(4) 3 ?
Cd1 O5 2.293(4) . ?
Cd1 O5 2.293(4) 2 ?
Cd1 Cd2 3.3850(8) 10 ?
Cd1 Cd2 3.3850(8) . ?
Cd2 O9 2.216(10) 2 ?
Cd2 O9 2.216(10) . ?
Cd2 O9 2.216(10) 3 ?
Cd2 O5 2.334(4) 3 ?
Cd2 O5 2.334(4) . ?
Cd2 O5 2.334(4) 2 ?
Cd2 O10 2.350(15) . ?
Cd2 O11 2.355(8) . ?
Cd2 O11 2.355(8) 3 ?
Cd2 O11 2.355(8) 2 ?
P1 O1 1.525(4) . ?
P1 O2 1.527(4) . ?
P1 O3 1.533(4) . ?
P1 C1 1.805(6) . ?
O1 U1 2.346(4) 17_554 ?
O2 U1 2.375(4) 6 ?
O4 C2 1.261(6) . ?
O4 U1 2.376(4) 6 ?
O5 C2 1.271(7) . ?
O9 O11 1.235(13) 2 ?
O11 O9 1.235(13) 3 ?
C1 C2 1.498(8) . ?
C1 H3A 0.9900 . ?
C1 H3B 0.9900 . ?
