#------------------------------------------------------------------------------
#$Date: 2020-11-29 04:52:50 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241551.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_7241551
loop_
_publ_author_name
'Andreev, Grigory'
'Budantseva, Nina'
'Levtsova, Anastasiya'
'Sokolova, Marina'
'Fedoseev, Aleksander'
_publ_section_title
;
 Formation of uranyl phthalate coordination polymers with unusual 2D net
 topologies in the presence of organic cations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01323D
_journal_year                    2020
_chemical_formula_sum            'C38 H30 N4 O24 U3'
_chemical_formula_weight         1640.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                118.091(2)
_cell_angle_beta                 92.772(3)
_cell_angle_gamma                90.816(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4843(6)
_cell_length_b                   12.6359(10)
_cell_length_c                   12.9071(10)
_cell_measurement_reflns_used    4093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      3.17
_cell_volume                     1218.22(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19331
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.174
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.032
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       prism
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         9090
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             9090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01323d2.cif
_cod_data_source_block           u
_cod_database_code               7241551
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.000000 1.000000 0.000000 0.01984(7) Uani 1 2 d S . P . .
U2 U 0.02070(2) 0.75185(2) 0.16574(2) 0.01882(6) Uani 1 1 d . . . . .
O6 O 0.0132(5) 1.0526(4) 0.2019(4) 0.0288(9) Uani 1 1 d . . . . .
O7 O 0.1193(5) 0.9547(3) 0.2911(3) 0.0239(8) Uani 1 1 d . . . . .
O9 O -0.0904(5) 1.1223(5) 0.4811(4) 0.0396(11) Uani 1 1 d . . . . .
O11 O 0.2053(5) 0.7012(4) 0.1910(4) 0.0336(10) Uani 1 1 d . . . . .
O8 O 0.0552(6) 1.1980(4) 0.6502(4) 0.0394(12) Uani 1 1 d . . . . .
O2 O -0.0309(5) 1.3934(4) 0.0371(4) 0.0286(9) Uani 1 1 d . . . . .
O10 O -0.1629(5) 0.7996(4) 0.1360(4) 0.0329(10) Uani 1 1 d . . . . .
C2 C -0.3254(6) 1.2979(4) 0.0745(5) 0.0201(10) Uani 1 1 d . . . . .
O4 O -0.1677(6) 1.1722(4) 0.1220(4) 0.0374(11) Uani 1 1 d . . . . .
C1 C -0.2970(7) 1.4167(5) 0.0951(5) 0.0213(11) Uani 1 1 d . . . . .
O3 O -0.1144(6) 1.5764(4) 0.1461(4) 0.0396(12) Uani 1 1 d . . . . .
O1 O 0.1784(5) 1.0849(4) 0.0314(4) 0.0335(10) Uani 1 1 d . . . . .
C16 C 0.0290(8) 1.1735(5) 0.5429(5) 0.0258(12) Uani 1 1 d . . . . .
C9 C 0.1838(7) 1.1614(5) 0.3732(5) 0.0210(10) Uani 1 1 d . . . . .
C8 C -0.2007(7) 1.2084(5) 0.0492(5) 0.0221(11) Uani 1 1 d . . . . .
C7 C -0.1344(7) 1.4647(5) 0.0908(5) 0.0235(11) Uani 1 1 d . . . . .
C10 C 0.1618(7) 1.2141(5) 0.4939(5) 0.0255(12) Uani 1 1 d . . . . .
C6 C -0.4236(8) 1.4925(6) 0.1220(6) 0.0315(13) Uani 1 1 d . . . . .
H6 H -0.405266 1.571771 0.138396 0.038 Uiso 1 1 calc R U . . .
C3 C -0.4767(7) 1.2618(5) 0.0824(6) 0.0321(14) Uani 1 1 d . . . . .
H3 H -0.495054 1.184510 0.071755 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0974(6) 1.0485(5) 0.2832(4) 0.0183(10) Uani 1 1 d . . . . .
C5 C -0.5739(8) 1.4540(6) 0.1250(6) 0.0368(15) Uani 1 1 d . . . . .
H5 H -0.657318 1.505157 0.139950 0.044 Uiso 1 1 calc R U . . .
C4 C -0.6000(8) 1.3361(6) 0.1053(7) 0.0377(15) Uani 1 1 d . . . . .
H4 H -0.701196 1.308555 0.107715 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2965(8) 1.2101(6) 0.3334(6) 0.0341(14) Uani 1 1 d . . . . .
H14 H 0.309661 1.176144 0.253071 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2555(8) 1.3134(6) 0.5703(6) 0.0346(14) Uani 1 1 d . . . . .
H11 H 0.241071 1.348640 0.650569 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3917(9) 1.3099(6) 0.4116(7) 0.0415(17) Uani 1 1 d . . . . .
H13 H 0.468936 1.341329 0.383815 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3695(9) 1.3611(7) 0.5305(7) 0.0470(19) Uani 1 1 d . . . . .
H12 H 0.431567 1.427811 0.583503 0.056 Uiso 1 1 calc R U . . .
O5 O -0.1355(5) 1.1578(3) -0.0490(3) 0.0265(9) Uani 1 1 d . . . . .
N3 N -0.6140(9) 0.9621(7) 0.4824(7) 0.0581(18) Uiso 1 1 d D . . . .
H3A H -0.693807 0.913843 0.445739 0.070 Uiso 1 1 calc R U . A .
C20 C -0.4839(18) 0.9626(17) 0.4341(15) 0.067(5) Uiso 0.5 1 d D . P A -1
H20 H -0.464476 0.917799 0.354978 0.080 Uiso 0.5 1 calc R U P A -1
C21 C -0.610(2) 1.0557(14) 0.6105(13) 0.055(4) Uiso 0.5 1 d D . P A -1
H21 H -0.691811 1.076249 0.660935 0.065 Uiso 0.5 1 calc R U P A -1
C22 C -0.465(2) 1.1014(17) 0.6347(15) 0.065(5) Uiso 0.5 1 d D . P A -1
H22 H -0.420129 1.159408 0.706845 0.078 Uiso 0.5 1 calc R U P A -1
C19 C -0.0437(18) 1.4658(13) 0.4798(14) 0.050(4) Uiso 0.5 1 d D . P B -2
H19 H -0.011036 1.450808 0.406552 0.059 Uiso 0.5 1 calc R U P B -2
N1 N 0.0021(16) 1.5601(12) 0.5906(11) 0.052(3) Uiso 0.5 1 d D . P B -2
H1 H 0.065649 1.617999 0.600001 0.063 Uiso 0.5 1 calc R U P B -2
C18 C -0.1497(16) 1.4009(12) 0.5072(11) 0.040(3) Uiso 0.5 1 d D . P B -2
H18 H -0.211934 1.333112 0.456664 0.047 Uiso 0.5 1 calc R U P B -2
C17 C -0.0532(17) 1.5549(13) 0.6722(14) 0.053(4) Uiso 0.5 1 d D . P B -2
H17 H -0.033971 1.609660 0.751406 0.063 Uiso 0.5 1 calc R U P B -2
N2 N -0.1403(13) 1.4632(10) 0.6313(9) 0.036(2) Uiso 0.5 1 d D . P B -2
H2 H -0.189852 1.439866 0.674057 0.043 Uiso 0.5 1 calc R U P B -2
O13 O 0.2116(15) 1.7456(14) 0.6378(11) 0.049(4) Uiso 0.49(2) 1 d . . P C 3
O14 O 0.2661(16) 1.8085(14) 0.6627(12) 0.057(5) Uiso 0.51(2) 1 d . . P C 4
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
_geom_angle_publ_flag
O1 U1 O1 180.0 . 2_575 ?
O1 U1 O6 93.98(18) . 2_575 ?
O1 U1 O6 86.02(18) 2_575 2_575 ?
O1 U1 O6 86.02(18) . . ?
O1 U1 O6 93.98(18) 2_575 . ?
O6 U1 O6 180.0 2_575 . ?
O1 U1 O4 83.4(2) . 2_575 ?
O1 U1 O4 96.6(2) 2_575 2_575 ?
O6 U1 O4 66.05(14) 2_575 2_575 ?
O6 U1 O4 113.95(14) . 2_575 ?
O1 U1 O4 96.6(2) . . ?
O1 U1 O4 83.4(2) 2_575 . ?
O6 U1 O4 113.95(14) 2_575 . ?
O6 U1 O4 66.05(14) . . ?
O4 U1 O4 180.0 2_575 . ?
O1 U1 O5 91.55(17) . 2_575 ?
O1 U1 O5 88.45(17) 2_575 2_575 ?
O6 U1 O5 114.22(13) 2_575 2_575 ?
O6 U1 O5 65.78(13) . 2_575 ?
O4 U1 O5 49.66(12) 2_575 2_575 ?
O4 U1 O5 130.34(12) . 2_575 ?
O1 U1 O5 88.45(17) . . ?
O1 U1 O5 91.55(17) 2_575 . ?
O6 U1 O5 65.78(13) 2_575 . ?
O6 U1 O5 114.22(13) . . ?
O4 U1 O5 130.34(12) 2_575 . ?
O4 U1 O5 49.66(12) . . ?
O5 U1 O5 180.0 2_575 . ?
O1 U1 C8 86.02(19) . 2_575 ?
O1 U1 C8 93.98(18) 2_575 2_575 ?
O6 U1 C8 89.94(15) 2_575 2_575 ?
O6 U1 C8 90.06(15) . 2_575 ?
O4 U1 C8 24.37(13) 2_575 2_575 ?
O4 U1 C8 155.63(13) . 2_575 ?
O5 U1 C8 25.35(13) 2_575 2_575 ?
O5 U1 C8 154.65(13) . 2_575 ?
O1 U1 C8 93.98(19) . . ?
O1 U1 C8 86.02(19) 2_575 . ?
O6 U1 C8 90.06(15) 2_575 . ?
O6 U1 C8 89.94(15) . . ?
O4 U1 C8 155.63(13) 2_575 . ?
O4 U1 C8 24.37(13) . . ?
O5 U1 C8 154.65(13) 2_575 . ?
O5 U1 C8 25.35(13) . . ?
C8 U1 C8 180.0 2_575 . ?
O10 U2 O11 178.3(2) . . ?
O10 U2 O8 88.6(2) . 2_576 ?
O11 U2 O8 93.0(2) . 2_576 ?
O10 U2 O3 88.14(19) . 1_545 ?
O11 U2 O3 91.63(19) . 1_545 ?
O8 U2 O3 75.05(16) 2_576 1_545 ?
O10 U2 O2 90.86(19) . 2_575 ?
O11 U2 O2 87.45(19) . 2_575 ?
O8 U2 O2 149.67(15) 2_576 2_575 ?
O3 U2 O2 74.63(14) 1_545 2_575 ?
O10 U2 O7 92.51(18) . . ?
O11 U2 O7 88.57(17) . . ?
O8 U2 O7 73.58(14) 2_576 . ?
O3 U2 O7 148.60(14) 1_545 . ?
O2 U2 O7 136.71(13) 2_575 . ?
O10 U2 O5 86.02(17) . 2_575 ?
O11 U2 O5 93.14(17) . 2_575 ?
O8 U2 O5 141.59(14) 2_576 2_575 ?
O3 U2 O5 142.54(15) 1_545 2_575 ?
O2 U2 O5 68.50(13) 2_575 2_575 ?
O7 U2 O5 68.71(13) . 2_575 ?
C15 O6 U1 144.0(4) . . ?
C15 O7 U2 130.3(3) . . ?
C16 O8 U2 153.4(5) . 2_576 ?
C7 O2 U2 131.3(4) . 2_575 ?
C3 C2 C1 118.8(5) . . ?
C3 C2 C8 116.8(5) . . ?
C1 C2 C8 124.3(5) . . ?
C8 O4 U1 99.4(3) . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 C7 119.2(5) . . ?
C2 C1 C7 122.4(5) . . ?
C7 O3 U2 147.9(4) . 1_565 ?
O9 C16 O8 125.6(6) . . ?
O9 C16 C10 120.4(5) . . ?
O8 C16 C10 114.0(5) . . ?
C14 C9 C10 119.4(5) . . ?
C14 C9 C15 116.8(5) . . ?
C10 C9 C15 123.7(5) . . ?
O4 C8 O5 117.5(5) . . ?
O4 C8 C2 119.1(5) . . ?
O5 C8 C2 123.1(5) . . ?
O4 C8 U1 56.2(3) . . ?
O5 C8 U1 61.4(3) . . ?
C2 C8 U1 169.3(4) . . ?
O2 C7 O3 125.0(6) . . ?
O2 C7 C1 119.7(5) . . ?
O3 C7 C1 115.3(5) . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 C16 118.4(5) . . ?
C9 C10 C16 122.3(5) . . ?
C5 C6 C1 122.1(6) . . ?
C4 C3 C2 122.0(5) . . ?
O7 C15 O6 124.2(5) . . ?
O7 C15 C9 117.3(5) . . ?
O6 C15 C9 118.4(5) . . ?
C6 C5 C4 118.8(6) . . ?
C3 C4 C5 119.9(6) . . ?
C9 C14 C13 121.1(6) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C13 C14 119.1(6) . . ?
C11 C12 C13 119.8(7) . . ?
C8 O5 U2 129.8(3) . 2_575 ?
C8 O5 U1 93.2(3) . . ?
U2 O5 U1 125.42(16) 2_575 . ?
C20 N3 C21 112.4(13) . . ?
N3 C20 N3 106.6(15) . 2_476 ?
C22 C21 N3 104.6(13) . . ?
C21 C22 N3 104.6(14) . 2_476 ?
C18 C19 N1 101.8(14) . . ?
C17 N1 C19 115.4(15) . . ?
C19 C18 N2 102.4(12) . . ?
N1 C17 N2 107.3(16) . . ?
C17 N2 C18 112.9(12) . . ?
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 O1 1.758(4) . ?
U1 O1 1.758(4) 2_575 ?
U1 O6 2.362(4) 2_575 ?
U1 O6 2.362(4) . ?
U1 O4 2.513(4) 2_575 ?
U1 O4 2.513(4) . ?
U1 O5 2.623(4) 2_575 ?
U1 O5 2.623(4) . ?
U1 C8 2.982(5) 2_575 ?
U1 C8 2.982(5) . ?
U2 O10 1.768(4) . ?
U2 O11 1.773(4) . ?
U2 O8 2.281(4) 2_576 ?
U2 O3 2.379(4) 1_545 ?
U2 O2 2.394(4) 2_575 ?
U2 O7 2.406(4) . ?
U2 O5 2.500(4) 2_575 ?
O6 C15 1.263(6) . ?
O7 C15 1.253(6) . ?
O9 C16 1.224(7) . ?
O8 C16 1.276(7) . ?
O2 C7 1.247(7) . ?
C2 C3 1.380(8) . ?
C2 C1 1.410(7) . ?
C2 C8 1.492(7) . ?
O4 C8 1.247(6) . ?
C1 C6 1.395(8) . ?
C1 C7 1.513(8) . ?
O3 C7 1.251(6) . ?
C16 C10 1.514(8) . ?
C9 C14 1.373(8) . ?
C9 C10 1.399(8) . ?
C9 C15 1.500(7) . ?
C8 O5 1.279(6) . ?
C10 C11 1.382(8) . ?
C6 C5 1.367(9) . ?
C3 C4 1.364(9) . ?
C5 C4 1.399(9) . ?
C14 C13 1.398(10) . ?
C11 C12 1.374(9) . ?
C13 C12 1.381(10) . ?
N3 C20 1.295(14) . ?
N3 C21 1.512(14) . ?
C21 C22 1.308(16) . ?
C19 C18 1.375(14) . ?
C19 N1 1.394(15) . ?
N1 C17 1.202(14) . ?
C18 N2 1.412(13) . ?
C17 N2 1.236(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O9 0.86 2.24 2.856(9) 129.0 2_476 yes
