#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343225.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_4343225
loop_
_publ_author_name
'Qiu, Jie'
'Vlaisavljevich, Bess'
'Jouffret, Laurent'
'Nguyen, Kevin'
'Szymanowski, Jennifer E. S.'
'Gagliardi, Laura'
'Burns, Peter C.'
_publ_section_title
;
 Cation templating and electronic structure effects in uranyl cage
 clusters probed by the isolation of peroxide-bridged uranyl dimers.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4445
_journal_page_last               4455
_journal_paper_doi               10.1021/acs.inorgchem.5b00248
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         (UO2)2(O2)(C6H4O2N)2(C2H3O2)2(C8H20N)2
_chemical_formula_sum            'C32 N4 O14 U2'
_chemical_formula_weight         1140.42
_chemical_melting_point          ?
_chemical_name_common            dimer11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 124.363(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.069(2)
_cell_length_b                   10.0359(17)
_cell_length_c                   16.953(2)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      1.75
_cell_volume                     1975.9(5)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       Sphere
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21908
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    8.249
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3263
_reflns_number_total             4723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00248_si_001.cif
_cod_data_source_block           dimer11
_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.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4343225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
U1 U 0.32396(2) -0.05482(3) -0.11832(2) 0.01476(9) Uani 1 1 d
O1 O 0.1294(5) -0.0782(6) -0.1472(4) 0.0268(14) Uani 1 1 d
O2 O 0.3502(5) -0.2196(5) -0.0708(4) 0.0230(13) Uani 1 1 d
O3 O 0.1896(5) -0.1457(6) -0.2709(4) 0.0246(13) Uani 1 1 d
O4 O 0.2611(5) 0.0251(6) -0.0167(4) 0.0286(14) Uani 1 1 d
O5 O 0.2940(5) 0.1066(5) -0.1709(4) 0.0254(13) Uani 1 1 d
O6 O 0.4785(5) 0.0199(6) 0.0295(4) 0.0285(15) Uani 1 1 d
O7 O 0.1317(5) -0.2457(7) -0.4089(4) 0.0381(17) Uani 1 1 d
N1 N 0.4040(6) -0.1293(6) -0.2188(5) 0.0209(15) Uani 1 1 d
N2 N -0.1889(6) -0.0383(6) -0.4190(5) 0.0246(16) Uani 1 1 d
C1 C 0.3307(7) -0.1967(8) -0.2998(6) 0.0191(17) Uani 1 1 d
C2 C 0.5163(7) -0.1184(9) -0.1919(6) 0.028(2) Uani 1 1 d
C3 C 0.2064(8) -0.1968(8) -0.3315(6) 0.0244(19) Uani 1 1 d
C4 C 0.3630(7) -0.2605(8) -0.3548(6) 0.026(2) Uani 1 1 d
C5 C 0.5550(8) -0.1763(9) -0.2421(6) 0.031(2) Uani 1 1 d
C6 C 0.4790(8) -0.2505(9) -0.3244(6) 0.030(2) Uani 1 1 d
C7 C -0.1649(8) -0.0846(8) -0.3227(6) 0.029(2) Uani 1 1 d
C8 C 0.1589(7) -0.0160(8) -0.0707(6) 0.0218(19) Uani 1 1 d
C9 C 0.0748(8) 0.0022(9) -0.0433(7) 0.031(2) Uani 1 1 d
C10 C -0.1392(7) 0.0989(8) -0.4120(6) 0.025(2) Uani 1 1 d
C11 C -0.3180(7) -0.0253(9) -0.4945(6) 0.033(2) Uani 1 1 d
C12 C -0.1334(8) -0.1443(8) -0.4447(7) 0.036(2) Uani 1 1 d
C13 C -0.2147(9) 0.0094(10) -0.2838(7) 0.040(3) Uani 1 1 d
C14 C -0.0084(8) 0.1134(9) -0.3366(7) 0.038(2) Uani 1 1 d
C15 C -0.1462(10) -0.1189(10) -0.5385(7) 0.047(3) Uani 1 1 d
C16 C -0.3889(8) -0.1501(9) -0.5069(7) 0.041(3) Uani 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'
N N 0.0061 0.0033 '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
O5 U1 O2 177.5(3) . .
O5 U1 O6 92.6(2) . 3_655
O2 U1 O6 88.9(2) . 3_655
O5 U1 O6 93.4(2) . .
O2 U1 O6 89.0(2) . .
O6 U1 O6 37.2(2) 3_655 .
O5 U1 O3 89.2(2) . .
O2 U1 O3 88.3(2) . .
O6 U1 O3 133.96(18) 3_655 .
O6 U1 O3 170.89(18) . .
O5 U1 O4 88.7(2) . .
O2 U1 O4 92.9(2) . .
O6 U1 O4 105.48(18) 3_655 .
O6 U1 O4 68.29(18) . .
O3 U1 O4 120.55(19) . .
O5 U1 O1 93.6(2) . .
O2 U1 O1 85.8(2) . .
O6 U1 O1 156.47(18) 3_655 .
O6 U1 O1 119.65(18) . .
O3 U1 O1 68.82(18) . .
O4 U1 O1 52.07(18) . .
O5 U1 N1 90.1(2) . .
O2 U1 N1 88.5(2) . .
O6 U1 N1 70.69(19) 3_655 .
O6 U1 N1 107.92(19) . .
O3 U1 N1 63.30(19) . .
O4 U1 N1 175.92(19) . .
O1 U1 N1 131.91(19) . .
C8 O1 U1 93.6(5) . .
C3 O3 U1 129.5(5) . .
C8 O4 U1 95.6(5) . .
O6 O6 U1 71.6(4) 3_655 3_655
O6 O6 U1 71.2(4) 3_655 .
U1 O6 U1 142.8(2) 3_655 .
C1 N1 C2 116.9(7) . .
C1 N1 U1 116.3(5) . .
C2 N1 U1 126.5(5) . .
C10 N2 C12 111.6(6) . .
C10 N2 C11 105.4(6) . .
C12 N2 C11 112.3(7) . .
C10 N2 C7 112.0(6) . .
C12 N2 C7 104.6(6) . .
C11 N2 C7 111.1(7) . .
N1 C1 C4 124.0(7) . .
N1 C1 C3 115.5(7) . .
C4 C1 C3 120.5(7) . .
C5 C2 N1 123.0(8) . .
O7 C3 O3 125.5(8) . .
O7 C3 C1 120.0(8) . .
O3 C3 C1 114.4(7) . .
C1 C4 C6 117.8(8) . .
C2 C5 C6 119.7(8) . .
C5 C6 C4 118.5(8) . .
C13 C7 N2 113.0(7) . .
O4 C8 O1 118.6(7) . .
O4 C8 C9 120.6(8) . .
O1 C8 C9 120.7(8) . .
N2 C10 C14 115.6(7) . .
N2 C11 C16 114.7(7) . .
C15 C12 N2 114.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O5 1.781(5) .
U1 O2 1.784(5) .
U1 O6 2.321(5) 3_655
U1 O6 2.327(5) .
U1 O3 2.362(5) .
U1 O4 2.473(5) .
U1 O1 2.504(5) .
U1 N1 2.625(6) .
O1 C8 1.280(10) .
O3 C3 1.284(10) .
O4 C8 1.260(10) .
O6 O6 1.484(10) 3_655
O6 U1 2.321(5) 3_655
O7 C3 1.229(10) .
N1 C1 1.345(10) .
N1 C2 1.380(10) .
N2 C10 1.519(10) .
N2 C12 1.522(10) .
N2 C11 1.527(11) .
N2 C7 1.540(10) .
C1 C4 1.402(10) .
C1 C3 1.512(11) .
C2 C5 1.371(11) .
C4 C6 1.410(12) .
C5 C6 1.400(12) .
C7 C13 1.529(12) .
C8 C9 1.506(11) .
C10 C14 1.544(12) .
C11 C16 1.539(12) .
C12 C15 1.518(13) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 U1 O1 C8 -84.8(5) . .
O2 U1 O1 C8 97.7(5) . .
O6 U1 O1 C8 20.3(7) 3_655 .
O6 U1 O1 C8 11.2(5) . .
O3 U1 O1 C8 -172.5(5) . .
O4 U1 O1 C8 0.7(4) . .
N1 U1 O1 C8 -178.1(4) . .
O5 U1 O3 C3 95.2(7) . .
O2 U1 O3 C3 -84.4(7) . .
O6 U1 O3 C3 2.4(8) 3_655 .
O6 U1 O3 C3 -11.4(16) . .
O4 U1 O3 C3 -176.8(6) . .
O1 U1 O3 C3 -170.6(7) . .
N1 U1 O3 C3 4.8(6) . .
O5 U1 O4 C8 94.9(5) . .
O2 U1 O4 C8 -83.1(5) . .
O6 U1 O4 C8 -172.7(5) 3_655 .
O6 U1 O4 C8 -170.9(5) . .
O3 U1 O4 C8 6.7(5) . .
O1 U1 O4 C8 -0.7(4) . .
N1 U1 O4 C8 167(2) . .
O5 U1 O6 O6 -89.9(5) . 3_655
O2 U1 O6 O6 89.4(5) . 3_655
O3 U1 O6 O6 16.4(16) . 3_655
O4 U1 O6 O6 -177.1(5) . 3_655
O1 U1 O6 O6 174.0(4) . 3_655
N1 U1 O6 O6 1.3(5) . 3_655
O5 U1 O6 U1 -89.9(5) . 3_655
O2 U1 O6 U1 89.4(5) . 3_655
O6 U1 O6 U1 0.0 3_655 3_655
O3 U1 O6 U1 16.4(16) . 3_655
O4 U1 O6 U1 -177.1(5) . 3_655
O1 U1 O6 U1 174.0(4) . 3_655
N1 U1 O6 U1 1.3(5) . 3_655
O5 U1 N1 C1 -97.5(6) . .
O2 U1 N1 C1 80.4(5) . .
O6 U1 N1 C1 169.7(6) 3_655 .
O6 U1 N1 C1 168.9(5) . .
O3 U1 N1 C1 -8.5(5) . .
O4 U1 N1 C1 -170(2) . .
O1 U1 N1 C1 -2.6(6) . .
O5 U1 N1 C2 89.7(7) . .
O2 U1 N1 C2 -92.3(7) . .
O6 U1 N1 C2 -3.0(6) 3_655 .
O6 U1 N1 C2 -3.9(7) . .
O3 U1 N1 C2 178.8(7) . .
O4 U1 N1 C2 18(3) . .
O1 U1 N1 C2 -175.3(6) . .
C2 N1 C1 C4 3.0(11) . .
U1 N1 C1 C4 -170.4(6) . .
C2 N1 C1 C3 -175.1(7) . .
U1 N1 C1 C3 11.5(8) . .
C1 N1 C2 C5 -2.2(12) . .
U1 N1 C2 C5 170.5(6) . .
U1 O3 C3 O7 177.8(6) . .
U1 O3 C3 C1 -0.7(10) . .
N1 C1 C3 O7 173.7(7) . .
C4 C1 C3 O7 -4.5(12) . .
N1 C1 C3 O3 -7.8(10) . .
C4 C1 C3 O3 174.0(7) . .
N1 C1 C4 C6 -1.5(12) . .
C3 C1 C4 C6 176.5(7) . .
N1 C2 C5 C6 -0.1(13) . .
C2 C5 C6 C4 1.7(13) . .
C1 C4 C6 C5 -0.9(12) . .
C10 N2 C7 C13 59.2(9) . .
C12 N2 C7 C13 -179.8(8) . .
C11 N2 C7 C13 -58.4(9) . .
U1 O4 C8 O1 1.2(8) . .
U1 O4 C8 C9 178.4(7) . .
U1 O1 C8 O4 -1.2(8) . .
U1 O1 C8 C9 -178.4(7) . .
C12 N2 C10 C14 -59.9(10) . .
C11 N2 C10 C14 177.9(8) . .
C7 N2 C10 C14 56.9(9) . .
C10 N2 C11 C16 -174.3(7) . .
C12 N2 C11 C16 64.0(10) . .
C7 N2 C11 C16 -52.8(9) . .
C10 N2 C12 C15 -58.6(10) . .
C11 N2 C12 C15 59.6(10) . .
C7 N2 C12 C15 -179.9(8) . .
