#------------------------------------------------------------------------------
#$Date: 2020-11-29 04:52:50 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241553.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_7241553
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            'C36 H28 N2 O26 U4'
_chemical_formula_weight         1850.67
_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                113.935(3)
_cell_angle_beta                 91.710(4)
_cell_angle_gamma                107.802(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7273(17)
_cell_length_b                   13.2720(18)
_cell_length_c                   13.4848(19)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.27
_cell_volume                     1644.4(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.853
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14292
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.540
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.883
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         11038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5806
_reflns_number_total             11038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01323d2.cif
_cod_data_source_block           u_CCDC2
_cod_database_code               7241553
_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 0.61355(3) 1.10207(2) 0.45206(2) 0.03265(10) Uani 1 1 d . . . . .
N1 N 0.6509(7) 0.5303(6) 0.0886(6) 0.0454(19) Uani 1 1 d . . . . .
H1A H 0.665235 0.601540 0.092431 0.068 Uiso 1 1 calc R U . . .
H1B H 0.579977 0.510310 0.118446 0.068 Uiso 1 1 calc R U . . .
H1C H 0.636597 0.478431 0.018357 0.068 Uiso 1 1 calc R U . . .
C18 C 0.740(2) 0.4129(17) 0.1408(15) 0.039(6) Uiso 0.419(16) 1 d . . P A 1
H18A H 0.739382 0.359987 0.066533 0.058 Uiso 0.419(16) 1 calc R U P A 1
H18B H 0.655023 0.386750 0.160730 0.058 Uiso 0.419(16) 1 calc R U P A 1
H18C H 0.808003 0.414529 0.189907 0.058 Uiso 0.419(16) 1 calc R U P A 1
C19 C 0.897(2) 0.5853(18) 0.1114(16) 0.081(7) Uiso 0.581(16) 1 d . . P A 2
H19A H 0.895503 0.535460 0.035753 0.122 Uiso 0.581(16) 1 calc R U P A 2
H19B H 0.972883 0.592008 0.156706 0.122 Uiso 0.581(16) 1 calc R U P A 2
H19C H 0.903563 0.661877 0.118803 0.122 Uiso 0.581(16) 1 calc R U P A 2
C17 C 0.7670(14) 0.5311(12) 0.1486(10) 0.088(4) Uiso 1 1 d . . . . .
C1 C 0.6670(9) 0.9950(7) 0.1033(6) 0.035(2) Uani 1 1 d . . . . .
O1 O 0.7553(7) 1.0841(6) 0.5013(5) 0.0563(18) Uani 1 1 d . . . . .
U2 U 0.45586(3) 0.76850(2) 0.24567(2) 0.03068(10) Uani 1 1 d . . . . .
C2 C 0.6449(8) 0.8772(7) 0.0267(6) 0.0334(19) Uani 1 1 d . . . . .
O2 O 0.4794(7) 1.1278(5) 0.4005(5) 0.0517(17) Uani 1 1 d . . . . .
C16 C 0.3398(10) 0.4920(7) 0.1899(6) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.2551(10) 0.6424(7) 0.4049(6) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.0618(9) 0.4627(7) 0.3608(7) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.036293 0.507977 0.424254 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0161(10) 0.3463(8) 0.2986(8) 0.054(3) Uani 1 1 d . . . . .
H13 H -0.093167 0.312589 0.320459 0.065 Uiso 1 1 calc R U . . .
O13 O 0.4891(7) 0.9146(4) 0.4083(4) 0.0489(18) Uani 1 1 d . . . . .
C12 C 0.0213(10) 0.2810(8) 0.2044(8) 0.055(3) Uani 1 1 d . . . . .
H12 H -0.032182 0.203256 0.160727 0.066 Uiso 1 1 calc R U . . .
O12 O 0.3361(7) 0.5666(4) 0.1495(4) 0.0469(17) Uani 1 1 d . . . . .
C11 C 0.1387(9) 0.3302(7) 0.1738(7) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.165423 0.283605 0.111863 0.056 Uiso 1 1 calc R U . . .
O11 O 0.4278(8) 0.4520(6) 0.1877(6) 0.067(2) Uani 1 1 d . . . . .
C10 C 0.2169(8) 0.4478(6) 0.2339(6) 0.034(2) Uani 1 1 d . . . . .
O10 O 0.2280(7) 0.6893(5) 0.4963(5) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.1787(9) 0.5130(7) 0.3293(6) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.3506(6) 0.7006(4) 0.3746(4) 0.0458(17) Uani 1 1 d . . . . .
C8 C 0.6324(10) 0.7811(7) 0.0588(6) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.5153(6) 0.7261(5) 0.0706(4) 0.0443(16) Uani 1 1 d . . . . .
O6 O 0.7134(7) 1.1309(5) 0.2927(4) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.6809(8) 1.0802(7) 0.0663(7) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.694670 1.157072 0.116910 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6673(8) 1.0266(7) 0.2229(6) 0.039(2) Uani 1 1 d . . . . .
O7 O 0.7322(8) 0.7564(6) 0.0718(6) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.6748(10) 1.0539(8) -0.0438(7) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.689003 1.113250 -0.066608 0.059 Uiso 1 1 calc R U . . .
O5 O 0.6163(7) 0.9484(5) 0.2564(4) 0.0479(17) Uani 1 1 d . . . . .
O4 O 0.3190(7) 0.7958(5) 0.2019(5) 0.0568(19) Uani 1 1 d . . . . .
C4 C 0.6474(10) 0.9379(8) -0.1214(7) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.636584 0.918501 -0.196334 0.060 Uiso 1 1 calc R U . . .
O3 O 0.5940(6) 0.7370(5) 0.2845(4) 0.0460(16) Uani 1 1 d . . . . .
C3 C 0.6365(9) 0.8516(7) -0.0852(6) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.623375 0.775218 -0.136620 0.050 Uiso 1 1 calc R U . . .
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 O2 175.9(3) . . ?
O1 U1 O13 91.5(3) . . ?
O2 U1 O13 92.1(3) . . ?
O1 U1 O13 92.5(3) . 2_676 ?
O2 U1 O13 90.7(3) . 2_676 ?
O13 U1 O13 68.3(2) . 2_676 ?
O1 U1 O6 92.9(3) . . ?
O2 U1 O6 83.9(3) . . ?
O13 U1 O6 113.58(17) . . ?
O13 U1 O6 174.3(2) 2_676 . ?
O1 U1 O10 83.9(3) . 2_676 ?
O2 U1 O10 92.5(3) . 2_676 ?
O13 U1 O10 175.2(3) . 2_676 ?
O13 U1 O10 112.91(18) 2_676 2_676 ?
O6 U1 O10 65.74(17) . 2_676 ?
O1 U1 O5 88.2(2) . . ?
O2 U1 O5 91.6(2) . . ?
O13 U1 O5 64.46(17) . . ?
O13 U1 O5 132.71(17) 2_676 . ?
O6 U1 O5 49.52(16) . . ?
O10 U1 O5 114.16(16) 2_676 . ?
O1 U1 O9 93.3(3) . 2_676 ?
O2 U1 O9 85.6(2) . 2_676 ?
O13 U1 O9 132.38(16) . 2_676 ?
O13 U1 O9 64.22(17) 2_676 2_676 ?
O6 U1 O9 113.44(16) . 2_676 ?
O10 U1 O9 49.33(16) 2_676 2_676 ?
O5 U1 O9 162.95(16) . 2_676 ?
O1 U1 C15 86.7(3) . 2_676 ?
O2 U1 C15 90.7(3) . 2_676 ?
O13 U1 C15 156.96(19) . 2_676 ?
O13 U1 C15 88.9(2) 2_676 2_676 ?
O6 U1 C15 89.46(19) . 2_676 ?
O10 U1 C15 24.16(18) 2_676 2_676 ?
O5 U1 C15 138.31(19) . 2_676 ?
O9 U1 C15 25.27(18) 2_676 2_676 ?
O1 U1 C7 93.6(3) . . ?
O2 U1 C7 84.5(3) . . ?
O13 U1 C7 89.1(2) . . ?
O13 U1 C7 156.7(2) 2_676 . ?
O6 U1 C7 24.46(19) . . ?
O10 U1 C7 90.1(2) 2_676 . ?
O5 U1 C7 25.39(19) . . ?
O9 U1 C7 137.6(2) 2_676 . ?
C15 U1 C7 113.9(2) 2_676 . ?
O1 U1 U1 92.4(2) . 2_676 ?
O2 U1 U1 91.68(19) . 2_676 ?
O13 U1 U1 34.26(12) . 2_676 ?
O13 U1 U1 34.00(13) 2_676 2_676 ?
O6 U1 U1 147.55(12) . 2_676 ?
O10 U1 U1 146.71(12) 2_676 2_676 ?
O5 U1 U1 98.72(11) . 2_676 ?
O9 U1 U1 98.18(11) 2_676 2_676 ?
C15 U1 U1 122.81(15) 2_676 2_676 ?
C7 U1 U1 123.19(16) . 2_676 ?
O1 U1 U2 92.9(2) . . ?
O2 U1 U2 89.4(2) . . ?
O13 U1 U2 27.48(12) . . ?
O13 U1 U2 95.62(13) 2_676 . ?
O6 U1 U2 86.11(12) . . ?
O10 U1 U2 151.37(12) 2_676 . ?
O5 U1 U2 37.21(11) . . ?
O9 U1 U2 159.12(11) 2_676 . ?
C15 U1 U2 175.52(15) 2_676 . ?
C7 U1 U2 61.64(16) . . ?
U1 U1 U2 61.656(12) 2_676 . ?
N1 C17 C18 108.1(13) . . ?
N1 C17 C19 111.0(12) . . ?
C6 C1 C2 119.8(7) . . ?
C6 C1 C7 119.4(7) . . ?
C2 C1 C7 120.7(7) . . ?
O4 U2 O3 177.7(3) . . ?
O4 U2 O13 90.6(3) . . ?
O3 U2 O13 91.6(3) . . ?
O4 U2 O12 88.7(3) . . ?
O3 U2 O12 89.8(3) . . ?
O13 U2 O12 140.33(18) . . ?
O4 U2 O8 89.3(2) . . ?
O3 U2 O8 88.7(2) . . ?
O13 U2 O8 141.41(19) . . ?
O12 U2 O8 78.26(18) . . ?
O4 U2 O9 95.3(3) . . ?
O3 U2 O9 86.0(2) . . ?
O13 U2 O9 68.75(18) . . ?
O12 U2 O9 71.82(17) . . ?
O8 U2 O9 149.59(18) . . ?
O4 U2 O5 93.8(3) . . ?
O3 U2 O5 86.6(2) . . ?
O13 U2 O5 68.67(18) . . ?
O12 U2 O5 150.93(17) . . ?
O8 U2 O5 72.83(18) . . ?
O9 U2 O5 136.49(17) . . ?
O4 U2 U1 89.3(2) . . ?
O3 U2 U1 92.41(19) . . ?
O13 U2 U1 28.33(13) . . ?
O12 U2 U1 168.47(12) . . ?
O8 U2 U1 113.09(13) . . ?
O9 U2 U1 97.05(12) . . ?
O5 U2 U1 40.58(12) . . ?
O4 U2 U1 88.85(18) . 2_676 ?
O3 U2 U1 93.31(17) . 2_676 ?
O13 U2 U1 28.62(13) . 2_676 ?
O12 U2 U1 111.72(12) . 2_676 ?
O8 U2 U1 169.80(13) . 2_676 ?
O9 U2 U1 40.61(12) . 2_676 ?
O5 U2 U1 97.29(12) . 2_676 ?
U1 U2 U1 56.866(9) . 2_676 ?
C3 C2 C1 117.9(7) . . ?
C3 C2 C8 118.4(7) . . ?
C1 C2 C8 123.6(6) . . ?
O11 C16 O12 125.6(8) . . ?
O11 C16 C10 119.1(8) . . ?
O12 C16 C10 115.1(9) . . ?
O10 C15 O9 119.8(7) . . ?
O10 C15 C9 120.4(7) . . ?
O9 C15 C9 119.7(7) . . ?
O10 C15 U1 58.6(4) . 2_676 ?
O9 C15 U1 61.5(4) . 2_676 ?
C9 C15 U1 175.8(7) . 2_676 ?
C13 C14 C9 120.5(8) . . ?
C12 C13 C14 119.3(8) . . ?
U2 O13 U1 124.2(2) . . ?
U2 O13 U1 123.8(2) . 2_676 ?
U1 O13 U1 111.7(2) . 2_676 ?
C13 C12 C11 120.4(8) . . ?
C16 O12 U2 122.0(5) . . ?
C10 C11 C12 121.2(8) . . ?
C9 C10 C11 118.0(7) . . ?
C9 C10 C16 125.9(7) . . ?
C11 C10 C16 116.1(7) . . ?
C15 O10 U1 97.2(5) . 2_676 ?
C10 C9 C14 120.6(7) . . ?
C10 C9 C15 124.2(7) . . ?
C14 C9 C15 115.2(7) . . ?
C15 O9 U2 154.5(6) . . ?
C15 O9 U1 93.2(4) . 2_676 ?
U2 O9 U1 102.28(18) . 2_676 ?
O7 C8 O8 123.7(8) . . ?
O7 C8 C2 119.1(8) . . ?
O8 C8 C2 117.2(8) . . ?
C8 O8 U2 121.5(5) . . ?
C7 O6 U1 97.5(5) . . ?
C5 C6 C1 121.4(8) . . ?
O6 C7 O5 117.9(7) . . ?
O6 C7 C1 120.7(7) . . ?
O5 C7 C1 121.3(7) . . ?
O6 C7 U1 58.0(4) . . ?
O5 C7 U1 61.1(4) . . ?
C1 C7 U1 167.0(6) . . ?
C6 C5 C4 120.0(8) . . ?
C7 O5 U2 155.1(6) . . ?
C7 O5 U1 93.5(4) . . ?
U2 O5 U1 102.21(18) . . ?
C3 C4 C5 119.2(7) . . ?
C4 C3 C2 121.5(8) . . ?
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 1.760(7) . ?
U1 O2 1.761(7) . ?
U1 O13 2.248(5) . ?
U1 O13 2.263(5) 2_676 ?
U1 O6 2.543(5) . ?
U1 O10 2.555(5) 2_676 ?
U1 O5 2.608(5) . ?
U1 O9 2.614(5) 2_676 ?
U1 C15 2.969(8) 2_676 ?
U1 C7 2.972(7) . ?
U1 U1 3.7339(6) 2_676 ?
U1 U2 3.9178(6) . ?
N1 C17 1.459(15) . ?
C18 C17 1.46(2) . ?
C19 C17 1.56(2) . ?
C1 C6 1.383(10) . ?
C1 C2 1.420(10) . ?
C1 C7 1.492(10) . ?
U2 O4 1.755(7) . ?
U2 O3 1.776(7) . ?
U2 O13 2.185(5) . ?
U2 O12 2.343(5) . ?
U2 O8 2.352(5) . ?
U2 O9 2.423(5) . ?
U2 O5 2.424(5) . ?
C2 C3 1.400(10) . ?
C2 C8 1.476(11) . ?
C16 O11 1.212(11) . ?
C16 O12 1.318(10) . ?
C16 C10 1.513(11) . ?
C15 O10 1.225(9) . ?
C15 O9 1.269(9) . ?
C15 C9 1.526(11) . ?
C14 C13 1.381(12) . ?
C14 C9 1.396(10) . ?
C13 C12 1.370(12) . ?
C12 C11 1.390(12) . ?
C11 C10 1.389(10) . ?
C10 C9 1.385(10) . ?
C8 O7 1.238(11) . ?
C8 O8 1.297(10) . ?
O6 C7 1.242(9) . ?
C6 C5 1.374(11) . ?
C7 O5 1.277(9) . ?
C5 C4 1.396(12) . ?
C4 C3 1.392(11) . ?
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
N1 H1A O7 0.89 2.10 2.964(10) 164.8 . yes
N1 H1B O11 0.89 2.01 2.896(10) 173.5 . yes
N1 H1C O8 0.89 2.45 3.082(9) 128.4 2_665 yes
N1 H1C O12 0.89 2.15 2.962(8) 151.5 2_665 yes
