#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325521.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_4325521
loop_
_publ_author_name
'Ionut Mihalcea'
'Natacha Henry'
'Nicolas Clavier'
'Nicolas Dacheux'
'Thierry Loiseau'
_publ_section_title
;
 Occurence of an Octanuclear Motif of Uranyl Isophthalate with
 Cation-Cation Interactions through Edge-Sharing Connection Mode
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6243
_journal_page_last               6249
_journal_paper_doi               10.1021/ic2005584
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'4(U O2 2+).  2(C8 O4 H4 2-). 1(O 2-). 2 (O H 1-). 2((H2 O); 2(H2 O)'
_chemical_formula_sum            'C16 H8 O23 U4'
_chemical_formula_weight         1520.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.865(2)
_cell_angle_beta                 90.637(2)
_cell_angle_gamma                104.867(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3934(3)
_cell_length_b                   13.3296(5)
_cell_length_c                   15.4432(5)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.359
_cell_measurement_theta_min      2.401
_cell_volume                     1355.49(9)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95298
_diffrn_reflns_theta_full        40.68
_diffrn_reflns_theta_max         40.68
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    23.923
_exptl_absorpt_correction_T_max  0.0615
_exptl_absorpt_correction_T_min  0.0063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.725
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.477
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         17449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                13530
_reflns_number_total             17449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2005584_si_001.cif
_cod_data_source_block           uft088
_cod_database_code               4325521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.896078(19) 0.824832(10) 0.449627(9) 0.01168(3) Uani 1 1 d .
U2 U 0.79528(2) 0.638637(11) 0.127465(9) 0.01258(3) Uani 1 1 d .
U3 U 0.972176(19) 0.952377(11) 0.256739(9) 0.01174(3) Uani 1 1 d .
U4 U 0.616527(18) 0.871094(11) 0.064712(9) 0.01147(3) Uani 1 1 d .
O1 O 0.7959(4) 0.7901(2) 0.28979(18) 0.0127(4) Uani 1 1 d .
O2 O 0.9245(4) 1.0073(2) 0.42126(18) 0.0138(5) Uani 1 1 d .
O3 O 0.8269(4) 0.8100(2) 0.12527(19) 0.0149(5) Uani 1 1 d .
O4 O 0.4055(4) 0.8453(2) -0.0614(2) 0.0184(5) Uani 1 1 d .
O5 O 0.5139(4) 1.0364(2) 0.1336(2) 0.0175(5) Uani 1 1 d .
O6 O 0.6580(5) 0.7125(3) -0.0584(2) 0.0230(6) Uani 1 1 d .
O7 O 0.8433(5) 0.6146(3) -0.0349(2) 0.0203(6) Uani 1 1 d .
O8 O 0.6810(5) 0.8476(3) 0.4901(2) 0.0215(6) Uani 1 1 d .
O9 O 0.4220(4) 0.7954(3) 0.1032(2) 0.0202(6) Uani 1 1 d .
O10 O 0.7663(4) 0.9936(3) 0.2330(2) 0.0188(5) Uani 1 1 d .
O11 O 0.7332(6) 0.6311(3) 0.3860(2) 0.0278(8) Uani 1 1 d .
O12 O 0.8028(4) 0.9535(3) 0.0268(2) 0.0222(6) Uani 1 1 d .
O13 O 1.1319(5) 1.1419(3) 0.3126(2) 0.0247(6) Uani 1 1 d .
O14 O 1.1783(4) 0.9202(3) 0.2836(2) 0.0214(6) Uani 1 1 d .
O15 O 0.5486(5) 0.6021(3) 0.1001(2) 0.0237(6) Uani 1 1 d .
O16 O 1.0410(5) 0.6688(3) 0.1532(2) 0.0236(6) Uani 1 1 d .
O17 O 0.7475(8) 0.5547(3) 0.2341(3) 0.0442(12) Uani 1 1 d .
O18 O 1.1126(5) 0.8016(3) 0.4111(2) 0.0230(6) Uani 1 1 d .
O19 O 0.8018(5) 0.4410(3) 0.0381(2) 0.0256(7) Uani 1 1 d .
O20 O 1.0543(5) 1.2577(3) 0.4414(2) 0.0265(7) Uani 1 1 d .
O21 O 1.1393(5) 0.9845(4) 0.1305(3) 0.0313(8) Uani 1 1 d .
C1 C 0.4293(5) 0.8641(3) -0.1350(3) 0.0139(6) Uani 1 1 d .
C2 C 0.7165(6) 0.5481(3) 0.3109(3) 0.0175(7) Uani 1 1 d .
C3 C 1.1004(6) 1.2348(3) 0.3598(3) 0.0186(7) Uani 1 1 d .
C4 C 0.7698(6) 0.6532(3) -0.0861(3) 0.0163(6) Uani 1 1 d .
C5 C 0.6626(6) 0.4324(3) 0.3117(3) 0.0152(6) Uani 1 1 d .
C6 C 0.3987(6) 0.7674(3) -0.2268(3) 0.0155(6) Uani 1 1 d .
C7 C 1.1257(6) 1.3211(3) 0.3178(3) 0.0152(6) Uani 1 1 d .
C8 C 0.8134(6) 0.6255(3) -0.1856(3) 0.0160(6) Uani 1 1 d .
C9 C 0.6473(6) 0.3409(3) 0.2277(3) 0.0164(6) Uani 1 1 d .
H9 H 0.6679 0.3521 0.1723 0.020 Uiso 1 1 calc R
C10 C 0.8356(6) 0.7056(3) -0.2246(3) 0.0171(7) Uani 1 1 d .
H10 H 0.8248 0.7770 -0.1889 0.021 Uiso 1 1 calc R
C11 C 0.6305(7) 0.4155(4) 0.3944(3) 0.0218(8) Uani 1 1 d .
H11 H 0.6373 0.4768 0.4501 0.026 Uiso 1 1 calc R
C12 C 1.1137(7) 1.4283(4) 0.3715(3) 0.0208(8) Uani 1 1 d .
H12 H 1.0870 1.4460 0.4333 0.025 Uiso 1 1 calc R
C13 C 0.4250(7) 0.7843(4) -0.3108(3) 0.0221(8) Uani 1 1 d .
H13 H 0.4510 0.8564 -0.3107 0.026 Uiso 1 1 calc R
C14 C 0.8236(7) 0.5174(4) -0.2401(3) 0.0225(8) Uani 1 1 d .
H14 H 0.8072 0.4631 -0.2144 0.027 Uiso 1 1 calc R
C15 C 0.8583(8) 0.4911(4) -0.3331(3) 0.0257(9) Uani 1 1 d .
H15 H 0.8629 0.4187 -0.3698 0.031 Uiso 1 1 calc R
C16 C 0.5886(7) 0.3082(4) 0.3943(3) 0.0250(9) Uani 1 1 d .
H16 H 0.5694 0.2977 0.4501 0.030 Uiso 1 1 calc R
O1W O 0.4216(6) 0.7733(4) 0.2870(3) 0.0355(8) Uiso 1 1 d .
O2W O 0.5680(6) 0.0169(4) 0.4137(3) 0.0402(9) 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
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'
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
O8 U1 O18 178.88(15) . .
O8 U1 O11 86.43(15) . .
O18 U1 O11 93.50(15) . .
O8 U1 O20 93.36(14) . 2_776
O18 U1 O20 85.56(14) . 2_776
O11 U1 O20 70.48(12) . 2_776
O8 U1 O1 93.90(13) . .
O18 U1 O1 87.17(13) . .
O11 U1 O1 76.80(10) . .
O20 U1 O1 145.92(11) 2_776 .
O8 U1 O2 91.25(13) . 2_776
O18 U1 O2 88.28(13) . 2_776
O11 U1 O2 150.98(10) . 2_776
O20 U1 O2 80.80(11) 2_776 2_776
O1 U1 O2 132.21(9) . 2_776
O8 U1 O2 82.74(12) . .
O18 U1 O2 98.00(13) . .
O11 U1 O2 141.06(11) . .
O20 U1 O2 147.21(11) 2_776 .
O1 U1 O2 66.83(9) . .
O2 U1 O2 66.81(10) 2_776 .
O8 U1 U3 104.22(11) . .
O18 U1 U3 76.84(11) . .
O11 U1 U3 112.33(8) . .
O20 U1 U3 162.26(9) 2_776 .
O1 U1 U3 36.62(6) . .
O2 U1 U3 96.30(6) 2_776 .
O2 U1 U3 37.02(6) . .
O16 U2 O15 177.47(15) . .
O16 U2 O3 91.34(13) . .
O15 U2 O3 91.06(13) . .
O16 U2 O17 89.89(18) . .
O15 U2 O17 88.87(18) . .
O3 U2 O17 138.05(12) . .
O16 U2 O7 88.61(14) . .
O15 U2 O7 91.22(14) . .
O3 U2 O7 75.47(10) . .
O17 U2 O7 146.48(12) . .
O16 U2 O19 85.74(14) . .
O15 U2 O19 91.82(14) . .
O3 U2 O19 146.76(11) . .
O17 U2 O19 75.13(12) . .
O7 U2 O19 71.37(11) . .
O16 U2 O1 88.10(13) . .
O15 U2 O1 93.59(13) . .
O3 U2 O1 66.63(9) . .
O17 U2 O1 71.51(11) . .
O7 U2 O1 141.85(9) . .
O19 U2 O1 146.06(10) . .
O16 U2 U3 74.20(11) . .
O15 U2 U3 108.29(11) . .
O3 U2 U3 32.49(7) . .
O17 U2 U3 109.30(9) . .
O7 U2 U3 102.46(8) . .
O19 U2 U3 159.29(9) . .
O1 U2 U3 40.50(6) . .
O16 U2 U4 115.88(11) . .
O15 U2 U4 66.38(11) . .
O3 U2 U4 25.69(7) . .
O17 U2 U4 138.26(12) . .
O7 U2 U4 70.56(7) . .
O19 U2 U4 135.18(8) . .
O1 U2 U4 76.88(6) . .
U3 U2 U4 54.323(4) . .
O14 U3 O10 176.84(15) . .
O14 U3 O3 105.28(13) . .
O10 U3 O3 77.64(12) . .
O14 U3 O13 90.77(14) . .
O10 U3 O13 86.15(13) . .
O3 U3 O13 141.07(11) . .
O14 U3 O2 88.26(13) . .
O10 U3 O2 90.48(12) . .
O3 U3 O2 134.50(10) . .
O13 U3 O2 79.97(11) . .
O14 U3 O21 83.22(14) . .
O10 U3 O21 96.56(14) . .
O3 U3 O21 73.97(12) . .
O13 U3 O21 73.05(13) . .
O2 U3 O21 151.52(12) . .
O14 U3 O1 86.46(12) . .
O10 U3 O1 95.79(12) . .
O3 U3 O1 69.11(9) . .
O13 U3 O1 148.57(11) . .
O2 U3 O1 68.66(9) . .
O21 U3 O1 137.31(12) . .
O14 U3 U4 140.32(11) . .
O10 U3 U4 42.18(9) . .
O3 U3 U4 37.42(7) . .
O13 U3 U4 112.45(9) . .
O2 U3 U4 125.99(7) . .
O21 U3 U4 74.22(8) . .
O1 U3 U4 88.54(6) . .
O14 U3 U2 82.84(11) . .
O10 U3 U2 100.32(10) . .
O3 U3 U2 33.01(7) . .
O13 U3 U2 166.92(9) . .
O2 U3 U2 111.09(6) . .
O21 U3 U2 94.79(10) . .
O1 U3 U2 42.73(6) . .
U4 U3 U2 67.373(4) . .
O14 U3 U1 69.77(11) . .
O10 U3 U1 110.90(10) . .
O3 U3 U1 104.08(7) . .
O13 U3 U1 114.77(9) . .
O2 U3 U1 39.94(6) . .
O21 U3 U1 151.56(10) . .
O1 U3 U1 35.75(6) . .
U4 U3 U1 121.844(5) . .
U2 U3 U1 73.721(4) . .
O9 U4 O12 176.20(14) . .
O9 U4 O3 93.11(13) . .
O12 U4 O3 90.22(13) . .
O9 U4 O4 86.91(13) . .
O12 U4 O4 91.15(13) . .
O3 U4 O4 149.37(10) . .
O9 U4 O6 95.72(14) . .
O12 U4 O6 86.97(15) . .
O3 U4 O6 73.46(10) . .
O4 U4 O6 76.06(10) . .
O9 U4 O5 89.33(13) . .
O12 U4 O5 87.13(14) . .
O3 U4 O5 129.93(10) . .
O4 U4 O5 80.70(10) . .
O6 U4 O5 155.88(11) . .
O9 U4 O10 92.00(13) . .
O12 U4 O10 87.85(14) . .
O3 U4 O10 63.66(10) . .
O4 U4 O10 146.97(10) . .
O6 U4 O10 136.76(10) . .
O5 U4 O10 66.28(10) . .
O9 U4 U3 100.18(10) . .
O12 U4 U3 81.46(10) . .
O3 U4 U3 36.43(7) . .
O4 U4 U3 171.15(7) . .
O6 U4 U3 108.20(8) . .
O5 U4 U3 94.00(7) . .
O10 U4 U3 28.71(7) . .
O9 U4 U2 73.48(10) . .
O12 U4 U2 110.23(10) . .
O3 U4 U2 25.45(7) . .
O4 U4 U2 129.55(7) . .
O6 U4 U2 60.84(8) . .
O5 U4 U2 142.62(8) . .
O10 U4 U2 81.10(7) . .
U3 U4 U2 58.304(4) . .
U1 O1 U3 107.63(10) . .
U1 O1 U2 135.90(11) . .
U3 O1 U2 96.77(9) . .
U1 O2 U3 126.68(12) 2_776 .
U1 O2 U1 113.19(10) 2_776 .
U3 O2 U1 103.04(10) . .
U3 O3 U2 114.49(11) . .
U3 O3 U4 106.15(11) . .
U2 O3 U4 128.86(13) . .
C1 O4 U4 132.4(3) . .
C1 O5 U4 133.6(3) 2_675 .
C4 O6 U4 143.3(3) . .
C4 O7 U2 127.7(3) . .
U3 O10 U4 109.11(13) . .
C2 O11 U1 137.9(3) . .
C3 O13 U3 137.8(3) . .
C2 O17 U2 156.6(3) . .
C3 O20 U1 128.2(3) . 2_776
O4 C1 O5 122.4(3) . 2_675
O4 C1 C6 119.1(3) . .
O5 C1 C6 118.4(3) 2_675 .
O17 C2 O11 124.1(4) . .
O17 C2 C5 116.5(4) . .
O11 C2 C5 119.4(4) . .
O20 C3 O13 122.2(4) . .
O20 C3 C7 119.2(4) . .
O13 C3 C7 118.5(4) . .
O6 C4 O7 123.5(4) . .
O6 C4 C8 117.2(3) . .
O7 C4 C8 119.3(3) . .
C11 C5 C9 120.0(3) . .
C11 C5 C2 121.3(4) . .
C9 C5 C2 118.7(3) . .
C9 C6 C13 120.2(4) 2_665 .
C9 C6 C1 118.6(3) 2_665 .
C13 C6 C1 121.1(3) . .
C12 C7 C10 119.9(3) . 2_775
C12 C7 C3 120.0(4) . .
C10 C7 C3 120.0(4) 2_775 .
C10 C8 C14 120.0(4) . .
C10 C8 C4 120.1(3) . .
C14 C8 C4 119.8(3) . .
C6 C9 C5 119.9(4) 2_665 .
C6 C9 H9 120.1 2_665 .
C5 C9 H9 120.1 . .
C8 C10 C7 119.9(4) . 2_775
C8 C10 H10 120.0 . .
C7 C10 H10 120.0 2_775 .
C16 C11 C5 120.5(4) . .
C16 C11 H11 119.8 . .
C5 C11 H11 119.8 . .
C15 C12 C7 119.9(4) 2_775 .
C15 C12 H12 120.1 2_775 .
C7 C12 H12 120.1 . .
C16 C13 C6 119.3(4) 2_665 .
C16 C13 H13 120.4 2_665 .
C6 C13 H13 120.4 . .
C15 C14 C8 119.6(4) . .
C15 C14 H14 120.2 . .
C8 C14 H14 120.2 . .
C12 C15 C14 120.7(4) 2_775 .
C12 C15 H15 119.7 2_775 .
C14 C15 H15 119.7 . .
C11 C16 C13 120.2(4) . 2_665
C11 C16 H16 119.9 . .
C13 C16 H16 119.9 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O8 1.772(3) .
U1 O18 1.775(3) .
U1 O11 2.360(3) .
U1 O20 2.398(3) 2_776
U1 O1 2.406(3) .
U1 O2 2.416(3) 2_776
U1 O2 2.586(3) .
U1 U3 3.9241(2) .
U2 O16 1.763(3) .
U2 O15 1.766(3) .
U2 O3 2.248(3) .
U2 O17 2.296(3) .
U2 O7 2.448(3) .
U2 O19 2.491(3) .
U2 O1 2.566(3) .
U2 U3 3.7553(2) .
U2 U4 4.0739(2) .
U3 O14 1.770(3) .
U3 O10 1.823(3) .
U3 O3 2.217(3) .
U3 O13 2.311(3) .
U3 O2 2.425(3) .
U3 O21 2.433(3) .
U3 O1 2.456(3) .
U3 U4 3.5852(2) .
U4 O9 1.778(3) .
U4 O12 1.780(3) .
U4 O3 2.268(3) .
U4 O4 2.346(3) .
U4 O6 2.352(3) .
U4 O5 2.386(3) .
U4 O10 2.548(3) .
O2 U1 2.416(3) 2_776
O4 C1 1.256(5) .
O5 C1 1.277(4) 2_675
O6 C4 1.258(5) .
O7 C4 1.274(5) .
O11 C2 1.247(5) .
O13 C3 1.264(5) .
O17 C2 1.242(5) .
O20 C3 1.255(5) .
O20 U1 2.398(3) 2_776
C1 O5 1.277(4) 2_675
C1 C6 1.485(5) .
C2 C5 1.494(5) .
C3 C7 1.492(5) .
C4 C8 1.500(5) .
C5 C11 1.389(6) .
C5 C9 1.389(5) .
C6 C9 1.390(5) 2_665
C6 C13 1.405(6) .
C7 C12 1.387(6) .
C7 C10 1.401(5) 2_775
C8 C10 1.387(5) .
C8 C14 1.394(6) .
C9 C6 1.390(5) 2_665
C9 H9 0.9300 .
C10 C7 1.401(5) 2_775
C10 H10 0.9300 .
C11 C16 1.384(6) .
C11 H11 0.9300 .
C12 C15 1.383(6) 2_775
C12 H12 0.9300 .
C13 C16 1.394(6) 2_665
C13 H13 0.9300 .
C14 C15 1.390(6) .
C14 H14 0.9300 .
C15 C12 1.383(6) 2_775
C15 H15 0.9300 .
C16 C13 1.393(6) 2_665
C16 H16 0.9300 .
