#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:28:08 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247372.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_7247372
loop_
_publ_author_name
'Kusumoto, Sotaro'
'Atoini, Youssef'
'Koide, Yoshihiro'
'Hayami, Shinya'
'Kim, Yang'
'Harrowfield, Jack'
'Thuéry, Pierre'
_publ_section_title
;
 Ligand competition on uranyl ion: further examples of zwitterionic vs.
 anionic carboxylate coordination
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5748
_journal_page_last               5758
_journal_paper_doi               10.1039/D3CE00845B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C36 H24 N2 O16 U2'
_chemical_formula_weight         1216.63
_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_update_record
;
2023-08-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                79.359(4)
_cell_angle_beta                 75.201(3)
_cell_angle_gamma                71.662(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7035(6)
_cell_length_b                   9.7140(6)
_cell_length_c                   10.6933(7)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5304
_cell_measurement_theta_min      2.2623
_cell_volume                     919.03(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22763
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.878
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.042
_refine_diff_density_max         3.448
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_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)+(0.0526P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3277
_reflns_number_total             3482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00845b1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247370--7247373.cif.
;
_cod_database_code               7247372
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.30053(2) 0.40110(2) 0.44632(2) 0.02997(9) Uani d . . . 1 . .
O O1 0.3595(4) 0.5155(4) 0.3052(4) 0.0354(8) Uani d . . . 1 . .
O O2 0.2464(4) 0.2883(4) 0.5894(4) 0.0339(8) Uani d . . . 1 . .
O O3 0.4078(4) 0.1935(4) 0.3280(4) 0.0361(8) Uani d . . . 1 . .
O O4 0.5300(7) 0.2702(5) 0.1328(5) 0.0655(15) Uani d . . . 1 . .
O O5 -0.1159(4) 0.6427(4) 0.6354(4) 0.0348(8) Uani d . . . 1 . .
O O6 0.0938(4) 0.6069(4) 0.4829(4) 0.0338(8) Uani d . . . 1 . .
O O7 0.3240(4) 0.5416(4) 0.5972(4) 0.0321(8) Uani d . . . 1 . .
O O8 0.4477(4) 0.7081(4) 0.5283(4) 0.0345(8) Uani d . . . 1 . .
N N1 0.6287(5) -0.2596(5) 0.1176(5) 0.0385(10) Uani d . . . 1 . .
C C1 0.4893(7) 0.1775(6) 0.2150(6) 0.0392(12) Uani d . . . 1 . .
C C2 0.5405(6) 0.0203(5) 0.1811(5) 0.0323(11) Uani d . . . 1 . .
C C3 0.4841(6) -0.0857(6) 0.2630(5) 0.0351(11) Uani d . . . 1 . .
H H3 0.415007 -0.062432 0.342119 0.042000 Uiso calc U . R 1 . .
C C4 0.5295(6) -0.2269(6) 0.2285(6) 0.0370(12) Uani d . . . 1 . .
H H4 0.490227 -0.300331 0.283683 0.044000 Uiso calc U . R 1 . .
C C5 0.6883(7) -0.1582(6) 0.0379(6) 0.0434(13) Uani d . . . 1 . .
H H5 0.760487 -0.184539 -0.039001 0.052000 Uiso calc U . R 1 . .
C C6 0.6449(7) -0.0173(6) 0.0678(6) 0.0414(13) Uani d . . . 1 . .
H H6 0.685953 0.054222 0.011257 0.050000 Uiso calc U . R 1 . .
C C7 0.6799(7) -0.4139(6) 0.0819(6) 0.0420(13) Uani d . . . 1 . .
H H7A 0.647162 -0.480517 0.157631 0.050000 Uiso calc U . R 1 . .
H H7B 0.635315 -0.418659 0.009754 0.050000 Uiso calc U . R 1 . .
C C8 0.8456(7) -0.4606(6) 0.0411(5) 0.0396(12) Uani d . . . 1 . .
C C9 0.9340(7) -0.4584(7) 0.1227(6) 0.0488(15) Uani d . . . 1 . .
H H9 0.889284 -0.431468 0.207911 0.059000 Uiso calc U . R 1 . .
C C10 1.0877(7) -0.4951(7) 0.0819(6) 0.0501(15) Uani d . . . 1 . .
H H10 1.147156 -0.489901 0.138057 0.060000 Uiso calc U . R 1 . .
C C11 0.0452(6) 0.7833(6) 0.6271(5) 0.0323(11) Uani d . . . 1 . .
C C12 0.1901(6) 0.7932(6) 0.6122(5) 0.0326(11) Uani d . . . 1 . .
C C13 0.2080(6) 0.9223(6) 0.6395(5) 0.0347(11) Uani d . . . 1 . .
H H13 0.305188 0.932364 0.625461 0.042000 Uiso calc U . R 1 . .
C C14 0.0870(6) 1.0349(6) 0.6864(6) 0.0372(12) Uani d . . . 1 . .
H H14 0.101447 1.119766 0.706835 0.045000 Uiso calc U . R 1 . .
C C15 -0.0558(6) 1.0227(6) 0.7033(6) 0.0382(12) Uani d . . . 1 . .
H H15 -0.139416 1.099111 0.735888 0.046000 Uiso calc U . R 1 . .
C C16 -0.0757(6) 0.8997(6) 0.6726(6) 0.0360(11) Uani d . . . 1 . .
H H16 -0.173736 0.893475 0.682473 0.043000 Uiso calc U . R 1 . .
C C17 0.0073(6) 0.6664(5) 0.5797(5) 0.0333(11) Uani d . . . 1 . .
C C18 0.3291(6) 0.6727(6) 0.5747(5) 0.0306(10) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 U1 O1 . . 177.97(14) ?
O2 U1 O6 . . 97.26(15) ?
O1 U1 O6 . . 83.22(16) ?
O2 U1 O5 . 2_566 86.84(15) ?
O1 U1 O5 . 2_566 95.18(15) ?
O6 U1 O5 . 2_566 74.78(12) ?
O2 U1 O3 . . 90.49(15) ?
O1 U1 O3 . . 90.26(16) ?
O6 U1 O3 . . 144.05(13) ?
O5 U1 O3 2_566 . 70.65(12) ?
O2 U1 O7 . . 83.48(15) ?
O1 U1 O7 . . 94.89(15) ?
O6 U1 O7 . . 68.33(13) ?
O5 U1 O7 2_566 . 140.18(12) ?
O3 U1 O7 . . 147.60(13) ?
O2 U1 O8 . 2_666 87.43(15) ?
O1 U1 O8 . 2_666 91.04(16) ?
O6 U1 O8 . 2_666 144.11(12) ?
O5 U1 O8 2_566 2_666 141.10(12) ?
O3 U1 O8 . 2_666 70.96(12) ?
O7 U1 O8 . 2_666 76.97(12) ?
C1 O3 U1 . . 131.8(4) ?
C17 O5 U1 . 2_566 132.0(3) ?
C17 O6 U1 . . 136.9(3) ?
C18 O7 U1 . . 126.5(3) ?
C18 O8 U1 . 2_666 133.4(3) ?
C4 N1 C5 . . 121.4(5) ?
C4 N1 C7 . . 119.9(5) ?
C5 N1 C7 . . 118.7(5) ?
O4 C1 O3 . . 128.4(5) ?
O4 C1 C2 . . 117.7(5) ?
O3 C1 C2 . . 113.9(5) ?
C3 C2 C6 . . 119.3(5) ?
C3 C2 C1 . . 120.4(5) ?
C6 C2 C1 . . 120.3(5) ?
C2 C3 C4 . . 119.4(5) ?
C2 C3 H3 . . 120.300000 ?
C4 C3 H3 . . 120.300000 ?
N1 C4 C3 . . 120.1(5) ?
N1 C4 H4 . . 120.000000 ?
C3 C4 H4 . . 120.000000 ?
N1 C5 C6 . . 120.1(5) ?
N1 C5 H5 . . 119.900000 ?
C6 C5 H5 . . 119.900000 ?
C5 C6 C2 . . 119.7(5) ?
C5 C6 H6 . . 120.200000 ?
C2 C6 H6 . . 120.200000 ?
C8 C7 N1 . . 109.6(5) ?
C8 C7 H7A . . 109.800000 ?
N1 C7 H7A . . 109.800000 ?
C8 C7 H7B . . 109.800000 ?
N1 C7 H7B . . 109.800000 ?
H7A C7 H7B . . 108.200000 ?
C9 C8 C10 . 2_745 119.1(6) ?
C9 C8 C7 . . 121.1(5) ?
C10 C8 C7 2_745 . 119.7(6) ?
C8 C9 C10 . . 120.9(5) ?
C8 C9 H9 . . 119.600000 ?
C10 C9 H9 . . 119.600000 ?
C8 C10 C9 2_745 . 120.0(6) ?
C8 C10 H10 2_745 . 120.000000 ?
C9 C10 H10 . . 120.000000 ?
C16 C11 C12 . . 119.0(5) ?
C16 C11 C17 . . 115.7(5) ?
C12 C11 C17 . . 124.7(5) ?
C11 C12 C13 . . 118.4(5) ?
C11 C12 C18 . . 124.6(5) ?
C13 C12 C18 . . 116.9(4) ?
C14 C13 C12 . . 121.5(5) ?
C14 C13 H13 . . 119.200000 ?
C12 C13 H13 . . 119.200000 ?
C13 C14 C15 . . 119.5(5) ?
C13 C14 H14 . . 120.200000 ?
C15 C14 H14 . . 120.200000 ?
C16 C15 C14 . . 119.8(5) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C15 C16 C11 . . 121.7(5) ?
C15 C16 H16 . . 119.200000 ?
C11 C16 H16 . . 119.200000 ?
O6 C17 O5 . . 124.8(5) ?
O6 C17 C11 . . 118.4(5) ?
O5 C17 C11 . . 116.6(5) ?
O8 C18 O7 . . 123.2(5) ?
O8 C18 C12 . . 117.2(4) ?
O7 C18 C12 . . 119.5(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O2 . 1.775(4) ?
U1 O1 . 1.783(4) ?
U1 O6 . 2.354(4) ?
U1 O5 2_566 2.360(4) ?
U1 O3 . 2.387(3) ?
U1 O7 . 2.390(4) ?
U1 O8 2_666 2.402(4) ?
O3 C1 . 1.270(7) ?
O4 C1 . 1.222(7) ?
O5 C17 . 1.263(7) ?
O6 C17 . 1.258(7) ?
O7 C18 . 1.265(6) ?
O8 C18 . 1.259(6) ?
N1 C4 . 1.341(7) ?
N1 C5 . 1.352(8) ?
N1 C7 . 1.512(6) ?
C1 C2 . 1.532(7) ?
C2 C3 . 1.379(8) ?
C2 C6 . 1.390(8) ?
C3 C4 . 1.392(8) ?
C3 H3 . 0.950000 ?
C4 H4 . 0.950000 ?
C5 C6 . 1.372(8) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.495(8) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.377(9) ?
C8 C10 2_745 1.390(8) ?
C9 C10 . 1.390(9) ?
C9 H9 . 0.950000 ?
C10 H10 . 0.950000 ?
C11 C16 . 1.403(7) ?
C11 C12 . 1.406(7) ?
C11 C17 . 1.501(7) ?
C12 C13 . 1.409(7) ?
C12 C18 . 1.501(7) ?
C13 C14 . 1.385(8) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.390(8) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.377(7) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
