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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/35/4503506.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_4503506
loop_
_publ_author_name
'Takao, Koichiro'
'Noda, Kyoko'
'Morita, Yasuji'
'Nishimura, Kenji'
'Ikeda, Yasuhisa'
_publ_section_title
;
 Molecular and Crystal Structures of Uranyl Nitrate Complexes
 withN-Alkylated 2-Pyrrolidone Derivatives: Design and Optimization of
 Promising Precipitant for Uranyl Ion
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2364
_journal_paper_doi               10.1021/cg7012254
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C14 H26 N4 O10 U '
_chemical_formula_sum            'C14 H26 N4 O10 U'
_chemical_formula_weight         648.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_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                 61.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.002(4)
_cell_length_b                   11.697(4)
_cell_length_c                   10.870(5)
_cell_measurement_reflns_used    7315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.5
_cell_volume                     1114.1(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    7.338
_exptl_absorpt_correction_T_max  0.5273
_exptl_absorpt_correction_T_min  0.1833
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0895
_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)+(0.0246P)²+4.6310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1498
_reflns_number_total             2477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7012254-file008.cif
_cod_data_source_block           UO2(NO3)2(L3b)2_(R=isoPro)_293K
_cod_original_cell_volume        1114.2(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4503506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.5000 0.5000 0.0000 0.05159(15) Uani 1 2 d S
O1 O 0.5349(5) 0.3542(5) 0.0093(6) 0.0688(19) Uani 1 1 d .
O2 O 0.7668(5) 0.5381(5) -0.1159(6) 0.0618(17) Uani 1 1 d .
O3 O 0.6082(7) 0.5509(7) 0.1596(7) 0.084(2) Uani 1 1 d .
O4 O 0.3698(7) 0.5149(6) 0.2631(6) 0.0734(18) Uani 1 1 d .
O5 O 0.4805(8) 0.5626(9) 0.3858(8) 0.111(3) Uani 1 1 d .
N1 N 1.0230(7) 0.5290(5) -0.2545(7) 0.059(2) Uani 1 1 d .
N2 N 0.4858(9) 0.5433(7) 0.2756(9) 0.074(2) Uani 1 1 d .
C1 C 0.8874(8) 0.4815(7) -0.1775(8) 0.052(2) Uani 1 1 d .
C2 C 0.9029(10) 0.3556(9) -0.1722(13) 0.107(5) Uani 1 1 d .
H2A H 0.8507 0.3158 -0.2175 0.128 Uiso 1 1 calc R
H2B H 0.8595 0.3287 -0.0740 0.128 Uiso 1 1 calc R
C3 C 1.0740(11) 0.3348(11) -0.2527(15) 0.134(6) Uani 1 1 d .
H3A H 1.1119 0.3092 -0.1882 0.161 Uiso 1 1 calc R
H3B H 1.0987 0.2754 -0.3254 0.161 Uiso 1 1 calc R
C4 C 1.1453(9) 0.4459(9) -0.3190(12) 0.084(3) Uani 1 1 d .
H4A H 1.2301 0.4651 -0.3001 0.100 Uiso 1 1 calc R
H4B H 1.1852 0.4430 -0.4219 0.100 Uiso 1 1 calc R
C5 C 1.0450(10) 0.6507(8) -0.2885(12) 0.084(4) Uani 1 1 d .
H5 H 0.9537 0.6926 -0.2162 0.101 Uiso 1 1 calc R
C6 C 1.1833(12) 0.6931(12) -0.2807(18) 0.177(9) Uani 1 1 d .
H6A H 1.1697 0.6788 -0.1865 0.265 Uiso 1 1 calc R
H6B H 1.1957 0.7753 -0.3003 0.265 Uiso 1 1 calc R
H6C H 1.2743 0.6527 -0.3503 0.265 Uiso 1 1 calc R
C7 C 1.0550(14) 0.6711(12) -0.4296(14) 0.142(6) Uani 1 1 d .
H7A H 0.9618 0.6433 -0.4279 0.213 Uiso 1 1 calc R
H7B H 1.1434 0.6301 -0.5021 0.213 Uiso 1 1 calc R
H7C H 1.0665 0.7531 -0.4505 0.213 Uiso 1 1 calc R
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'
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
O1 U1 O1 180.00(8) . 3_665
O1 U1 O2 89.5(2) . 3_665
O1 U1 O2 90.5(2) 3_665 3_665
O1 U1 O2 90.5(2) . .
O1 U1 O2 89.5(2) 3_665 .
O2 U1 O2 180.0 3_665 .
O1 U1 O4 89.4(3) . 3_665
O1 U1 O4 90.6(3) 3_665 3_665
O2 U1 O4 115.0(2) 3_665 3_665
O2 U1 O4 65.0(2) . 3_665
O1 U1 O4 90.6(3) . .
O1 U1 O4 89.4(3) 3_665 .
O2 U1 O4 65.0(2) 3_665 .
O2 U1 O4 115.0(2) . .
O4 U1 O4 179.999(1) 3_665 .
O1 U1 O3 88.5(3) . 3_665
O1 U1 O3 91.5(3) 3_665 3_665
O2 U1 O3 64.9(2) 3_665 3_665
O2 U1 O3 115.1(2) . 3_665
O4 U1 O3 50.1(2) 3_665 3_665
O4 U1 O3 129.9(2) . 3_665
O1 U1 O3 91.5(3) . .
O1 U1 O3 88.5(3) 3_665 .
O2 U1 O3 115.1(2) 3_665 .
O2 U1 O3 64.9(2) . .
O4 U1 O3 129.9(2) 3_665 .
O4 U1 O3 50.1(2) . .
O3 U1 O3 180.0 3_665 .
O1 U1 N2 91.2(3) . .
O1 U1 N2 88.8(3) 3_665 .
O2 U1 N2 90.1(2) 3_665 .
O2 U1 N2 89.9(2) . .
O4 U1 N2 154.87(18) 3_665 .
O4 U1 N2 25.13(18) . .
O3 U1 N2 155.03(19) 3_665 .
O3 U1 N2 24.97(19) . .
O1 U1 N2 88.8(3) . 3_665
O1 U1 N2 91.2(3) 3_665 3_665
O2 U1 N2 89.9(2) 3_665 3_665
O2 U1 N2 90.1(2) . 3_665
O4 U1 N2 25.13(18) 3_665 3_665
O4 U1 N2 154.87(18) . 3_665
O3 U1 N2 24.97(19) 3_665 3_665
O3 U1 N2 155.03(19) . 3_665
N2 U1 N2 180.0(3) . 3_665
C1 O2 U1 136.9(5) . .
N2 O3 U1 98.0(6) . .
N2 O4 U1 98.1(5) . .
C1 N1 C4 113.1(7) . .
C1 N1 C5 123.5(7) . .
C4 N1 C5 122.8(7) . .
O5 N2 O3 122.6(9) . .
O5 N2 O4 123.6(8) . .
O3 N2 O4 113.8(8) . .
O5 N2 U1 178.9(8) . .
O3 N2 U1 57.0(5) . .
O4 N2 U1 56.8(4) . .
O2 C1 N1 123.1(8) . .
O2 C1 C2 126.6(7) . .
N1 C1 C2 110.3(7) . .
C1 C2 C3 104.2(8) . .
C1 C2 H2A 110.9 . .
C3 C2 H2A 110.9 . .
C1 C2 H2B 110.9 . .
C3 C2 H2B 110.9 . .
H2A C2 H2B 108.9 . .
C4 C3 C2 106.4(9) . .
C4 C3 H3A 110.4 . .
C2 C3 H3A 110.4 . .
C4 C3 H3B 110.4 . .
C2 C3 H3B 110.4 . .
H3A C3 H3B 108.6 . .
N1 C4 C3 104.8(7) . .
N1 C4 H4A 110.8 . .
C3 C4 H4A 110.8 . .
N1 C4 H4B 110.8 . .
C3 C4 H4B 110.8 . .
H4A C4 H4B 108.9 . .
N1 C5 C7 109.9(10) . .
N1 C5 C6 109.7(11) . .
C7 C5 C6 113.1(11) . .
N1 C5 H5 108.0 . .
C7 C5 H5 108.0 . .
C6 C5 H5 108.0 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.753(6) .
U1 O1 1.753(6) 3_665
U1 O2 2.381(5) 3_665
U1 O2 2.381(5) .
U1 O4 2.513(6) 3_665
U1 O4 2.513(6) .
U1 O3 2.519(7) 3_665
U1 O3 2.519(7) .
U1 N2 2.974(10) .
U1 N2 2.974(10) 3_665
O2 C1 1.250(9) .
O3 N2 1.268(9) .
O4 N2 1.276(10) .
O5 N2 1.194(10) .
N1 C1 1.324(9) .
N1 C4 1.451(10) .
N1 C5 1.460(11) .
C1 C2 1.485(12) .
C2 C3 1.520(12) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.490(14) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C7 1.507(17) .
C5 C6 1.510(15) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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
O1 U1 O2 C1 15.5(8) .
O1 U1 O2 C1 -164.5(8) 3_665
O2 U1 O2 C1 64(3) 3_665
O4 U1 O2 C1 -73.7(8) 3_665
O4 U1 O2 C1 106.3(8) .
O3 U1 O2 C1 -73.1(9) 3_665
O3 U1 O2 C1 106.9(9) .
N2 U1 O2 C1 106.7(8) .
N2 U1 O2 C1 -73.3(8) 3_665
O1 U1 O3 N2 -89.7(6) .
O1 U1 O3 N2 90.3(6) 3_665
O2 U1 O3 N2 0.5(6) 3_665
O2 U1 O3 N2 -179.5(6) .
O4 U1 O3 N2 179.8(5) 3_665
O4 U1 O3 N2 -0.2(5) .
O3 U1 O3 N2 -46(5) 3_665
N2 U1 O3 N2 180.0 3_665
O1 U1 O4 N2 91.7(6) .
O1 U1 O4 N2 -88.3(6) 3_665
O2 U1 O4 N2 -179.2(6) 3_665
O2 U1 O4 N2 0.8(6) .
O4 U1 O4 N2 1(5) 3_665
O3 U1 O4 N2 -179.8(5) 3_665
O3 U1 O4 N2 0.2(5) .
N2 U1 O4 N2 180.0 3_665
U1 O3 N2 O5 -178.8(9) .
U1 O3 N2 O4 0.3(8) .
U1 O4 N2 O5 178.8(9) .
U1 O4 N2 O3 -0.3(8) .
O1 U1 N2 O5 162(35) .
O1 U1 N2 O5 -18(35) 3_665
O2 U1 N2 O5 -109(35) 3_665
O2 U1 N2 O5 71(35) .
O4 U1 N2 O5 71(35) 3_665
O4 U1 N2 O5 -109(35) .
O3 U1 N2 O5 -109(34) 3_665
O3 U1 N2 O5 71(34) .
N2 U1 N2 O5 -85(37) 3_665
O1 U1 N2 O3 91.0(6) .
O1 U1 N2 O3 -89.0(6) 3_665
O2 U1 N2 O3 -179.5(6) 3_665
O2 U1 N2 O3 0.5(6) .
O4 U1 N2 O3 -0.3(9) 3_665
O4 U1 N2 O3 179.7(9) .
O3 U1 N2 O3 180.0 3_665
N2 U1 N2 O3 -156(10) 3_665
O1 U1 N2 O4 -88.7(6) .
O1 U1 N2 O4 91.3(6) 3_665
O2 U1 N2 O4 0.8(6) 3_665
O2 U1 N2 O4 -179.2(6) .
O4 U1 N2 O4 180.0 3_665
O3 U1 N2 O4 0.3(9) 3_665
O3 U1 N2 O4 -179.7(9) .
N2 U1 N2 O4 24(10) 3_665
U1 O2 C1 N1 167.8(6) .
U1 O2 C1 C2 -14.7(16) .
C4 N1 C1 O2 -178.2(9) .
C5 N1 C1 O2 -6.8(14) .
C4 N1 C1 C2 3.9(12) .
C5 N1 C1 C2 175.3(11) .
O2 C1 C2 C3 -174.4(10) .
N1 C1 C2 C3 3.4(14) .
C1 C2 C3 C4 -9.0(15) .
C1 N1 C4 C3 -9.6(13) .
C5 N1 C4 C3 178.9(11) .
C2 C3 C4 N1 11.1(15) .
C1 N1 C5 C7 -95.0(10) .
C4 N1 C5 C7 75.6(13) .
C1 N1 C5 C6 140.2(10) .
C4 N1 C5 C6 -49.2(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145245
