#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:48:43 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249769.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_7249769
loop_
_publ_author_name
'Lee, Young Hoon'
'Atoini, Youssef'
'Kusumoto, Sotaro'
'Hayami, Shinya'
'Kim, Yang'
'Harrowfield, Jack'
'Thuéry, Pierre'
_publ_section_title
;
 Mixed-ligand uranyl ion complexes with two flexible, pyridinium-based
 dicarboxylate zwitterions and simple anionic dicarboxylates
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1034
_journal_page_last               1043
_journal_paper_doi               10.1039/D4CE01270D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C32 H34 N2 O16 U2'
_chemical_formula_weight         1178.67
_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_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                73.5981(9)
_cell_angle_beta                 86.2684(9)
_cell_angle_gamma                68.7753(9)
_cell_formula_units_Z            1
_cell_length_a                   8.8565(2)
_cell_length_b                   9.0719(3)
_cell_length_c                   11.6001(3)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.3155
_cell_measurement_theta_min      2.5075
_cell_volume                     832.72(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53583
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.47
_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    9.793
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.57
_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    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0175
_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)+(0.0100P)²+1.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                4890
_reflns_number_total             5059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01270d1.cif
_cod_data_source_block           7
_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 7249764--7249770.cif.
;
_cod_database_code               7249769
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 0.45969(2) 0.64580(2) 0.69366(2) 0.01321(3) Uani d . . . 1 . .
O O1 0.3622(2) 0.5251(2) 0.79411(17) 0.0204(3) Uani d . . . 1 . .
O O2 0.5499(2) 0.7730(2) 0.59056(18) 0.0213(4) Uani d . . . 1 . .
O O3 0.5873(2) 0.6819(2) 0.85851(19) 0.0253(4) Uani d . . . 1 . .
O O4 0.7109(2) 0.4556(2) 0.80526(17) 0.0206(3) Uani d . . . 1 . .
O O5 0.5965(2) 0.4275(2) 0.60545(15) 0.0158(3) Uani d . . . 1 . .
O O6 0.7268(2) 0.3246(2) 0.45937(16) 0.0182(3) Uani d . . . 1 . .
O O7 0.2591(2) 0.8793(2) 0.72115(17) 0.0202(3) Uani d . . . 1 . .
O O8 0.1765(3) 0.9304(3) 0.8979(2) 0.0325(5) Uani d . . . 1 . .
N N1 -0.3018(3) 1.0670(3) 0.7908(2) 0.0190(4) Uani d . . . 1 . .
C C1 0.7077(3) 0.5473(3) 0.8711(2) 0.0175(4) Uani d . . . 1 . .
C C2 0.8466(3) 0.4958(3) 0.9600(2) 0.0159(4) Uani d . . . 1 . .
H H2 0.831647 0.410566 1.031437 0.019000 Uiso calc U . R 1 . .
C C3 0.8490(3) 0.6376(3) 1.0041(2) 0.0193(4) Uani d . . . 1 . .
H H3A 0.745952 0.681571 1.043011 0.023000 Uiso calc U . R 1 . .
H H3B 0.857037 0.726942 0.934413 0.023000 Uiso calc U . R 1 . .
C C4 1.0096(3) 0.4156(3) 0.9067(2) 0.0220(5) Uani d . . . 1 . .
H H4A 1.007966 0.318482 0.884565 0.026000 Uiso calc U . R 1 . .
H H4B 1.024636 0.495064 0.832618 0.026000 Uiso calc U . R 1 . .
C C5 0.7142(3) 0.4042(3) 0.5363(2) 0.0165(4) Uani d . . . 1 . .
C C6 0.8463(3) 0.4750(3) 0.5408(2) 0.0194(5) Uani d . . . 1 . .
H H6 0.815505 0.541138 0.600223 0.023000 Uiso calc U . R 1 . .
C C7 1.0107(3) 0.3383(4) 0.5820(3) 0.0245(5) Uani d . . . 1 . .
H H7A 1.040101 0.267039 0.527141 0.029000 Uiso calc U . R 1 . .
H H7B 1.003217 0.269604 0.663739 0.029000 Uiso calc U . R 1 . .
C C8 0.8571(3) 0.5907(4) 0.4166(3) 0.0248(5) Uani d . . . 1 . .
H H8A 0.880709 0.528920 0.355544 0.030000 Uiso calc U . R 1 . .
H H8B 0.751333 0.681963 0.393670 0.030000 Uiso calc U . R 1 . .
C C9 0.1515(3) 0.9193(3) 0.7984(2) 0.0190(4) Uani d . . . 1 . .
C C10 -0.0213(3) 0.9585(3) 0.7578(2) 0.0161(4) Uani d . . . 1 . .
C C11 -0.1470(3) 1.0321(3) 0.8243(2) 0.0179(4) Uani d . . . 1 . .
H H11 -0.124025 1.057962 0.893482 0.021000 Uiso calc U . R 1 . .
C C12 -0.3386(3) 1.0303(4) 0.6940(3) 0.0239(5) Uani d . . . 1 . .
H H12 -0.448789 1.055912 0.672730 0.029000 Uiso calc U . R 1 . .
C C13 -0.2175(3) 0.9558(4) 0.6255(3) 0.0241(5) Uani d . . . 1 . .
H H13 -0.243820 0.929700 0.557493 0.029000 Uiso calc U . R 1 . .
C C14 -0.0565(3) 0.9194(3) 0.6571(2) 0.0188(4) Uani d . . . 1 . .
H H14 0.028407 0.868629 0.610761 0.023000 Uiso calc U . R 1 . .
C C15 -0.4362(3) 1.1434(3) 0.8645(3) 0.0238(5) Uani d . . . 1 . .
H H15A -0.524729 1.233140 0.810853 0.029000 Uiso calc U . R 1 . .
H H15B -0.395829 1.191570 0.916984 0.029000 Uiso calc U . R 1 . .
C C16 -0.5001(3) 1.0167(3) 0.9404(3) 0.0228(5) Uani d . . . 1 . .
H H16 -0.541821 0.958780 0.902220 0.027000 Uiso calc U . R 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
O1 U1 O2 . . 177.72(8) ?
O1 U1 O7 . . 88.96(8) ?
O2 U1 O7 . . 89.20(8) ?
O1 U1 O5 . . 91.58(7) ?
O2 U1 O5 . . 89.62(8) ?
O7 U1 O5 . . 158.45(6) ?
O1 U1 O6 . 2_666 86.66(8) ?
O2 U1 O6 . 2_666 91.77(8) ?
O7 U1 O6 . 2_666 83.45(6) ?
O5 U1 O6 . 2_666 75.07(6) ?
O1 U1 O4 . . 86.53(8) ?
O2 U1 O4 . . 95.72(8) ?
O7 U1 O4 . . 133.38(6) ?
O5 U1 O4 . . 68.13(6) ?
O6 U1 O4 2_666 . 142.32(6) ?
O1 U1 O3 . . 92.15(8) ?
O2 U1 O3 . . 88.89(8) ?
O7 U1 O3 . . 80.51(6) ?
O5 U1 O3 . . 120.98(6) ?
O6 U1 O3 2_666 . 163.94(6) ?
O4 U1 O3 . . 53.38(6) ?
C1 O3 U1 . . 93.88(14) ?
C1 O4 U1 . . 94.05(15) ?
C5 O5 U1 . . 132.51(16) ?
C5 O6 U1 . 2_666 131.59(15) ?
C9 O7 U1 . . 138.44(17) ?
C12 N1 C11 . . 121.5(2) ?
C12 N1 C15 . . 118.9(2) ?
C11 N1 C15 . . 119.5(2) ?
O4 C1 O3 . . 118.6(2) ?
O4 C1 C2 . . 119.4(2) ?
O3 C1 C2 . . 122.0(2) ?
O4 C1 U1 . . 59.30(13) ?
O3 C1 U1 . . 59.37(12) ?
C2 C1 U1 . . 176.69(17) ?
C1 C2 C3 . . 112.4(2) ?
C1 C2 C4 . . 110.84(19) ?
C3 C2 C4 . . 111.0(2) ?
C1 C2 H2 . . 107.500000 ?
C3 C2 H2 . . 107.500000 ?
C4 C2 H2 . . 107.500000 ?
C2 C3 C4 . 2_767 111.9(2) ?
C2 C3 H3A . . 109.200000 ?
C4 C3 H3A 2_767 . 109.200000 ?
C2 C3 H3B . . 109.200000 ?
C4 C3 H3B 2_767 . 109.200000 ?
H3A C3 H3B . . 107.900000 ?
C3 C4 C2 2_767 . 111.3(2) ?
C3 C4 H4A 2_767 . 109.400000 ?
C2 C4 H4A . . 109.400000 ?
C3 C4 H4B 2_767 . 109.400000 ?
C2 C4 H4B . . 109.400000 ?
H4A C4 H4B . . 108.000000 ?
O5 C5 O6 . . 122.0(2) ?
O5 C5 C6 . . 120.6(2) ?
O6 C5 C6 . . 117.4(2) ?
C7 C6 C5 . . 111.4(2) ?
C7 C6 C8 . . 110.5(2) ?
C5 C6 C8 . . 110.3(2) ?
C7 C6 H6 . . 108.200000 ?
C5 C6 H6 . . 108.200000 ?
C8 C6 H6 . . 108.200000 ?
C6 C7 C8 . 2_766 111.3(2) ?
C6 C7 H7A . . 109.400000 ?
C8 C7 H7A 2_766 . 109.400000 ?
C6 C7 H7B . . 109.400000 ?
C8 C7 H7B 2_766 . 109.400000 ?
H7A C7 H7B . . 108.000000 ?
C7 C8 C6 2_766 . 111.5(2) ?
C7 C8 H8A 2_766 . 109.300000 ?
C6 C8 H8A . . 109.300000 ?
C7 C8 H8B 2_766 . 109.300000 ?
C6 C8 H8B . . 109.300000 ?
H8A C8 H8B . . 108.000000 ?
O8 C9 O7 . . 126.4(2) ?
O8 C9 C10 . . 118.7(2) ?
O7 C9 C10 . . 114.9(2) ?
C11 C10 C14 . . 119.5(2) ?
C11 C10 C9 . . 118.8(2) ?
C14 C10 C9 . . 121.8(2) ?
N1 C11 C10 . . 120.0(2) ?
N1 C11 H11 . . 120.000000 ?
C10 C11 H11 . . 120.000000 ?
N1 C12 C13 . . 120.6(2) ?
N1 C12 H12 . . 119.700000 ?
C13 C12 H12 . . 119.700000 ?
C12 C13 C14 . . 119.3(2) ?
C12 C13 H13 . . 120.300000 ?
C14 C13 H13 . . 120.300000 ?
C13 C14 C10 . . 119.1(2) ?
C13 C14 H14 . . 120.400000 ?
C10 C14 H14 . . 120.400000 ?
N1 C15 C16 . . 110.3(2) ?
N1 C15 H15A . . 109.600000 ?
C16 C15 H15A . . 109.600000 ?
N1 C15 H15B . . 109.600000 ?
C16 C15 H15B . . 109.600000 ?
H15A C15 H15B . . 108.100000 ?
C16 C16 C15 2_477 . 121.8(3) ?
C16 C16 H16 2_477 . 119.100000 ?
C15 C16 H16 . . 119.100000 ?
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 O1 . 1.7711(18) ?
U1 O2 . 1.7786(18) ?
U1 O7 . 2.3080(18) ?
U1 O5 . 2.3839(17) ?
U1 O6 2_666 2.3964(17) ?
U1 O4 . 2.4367(18) ?
U1 O3 . 2.4378(19) ?
O3 C1 . 1.275(3) ?
O4 C1 . 1.271(3) ?
O5 C5 . 1.266(3) ?
O6 C5 . 1.273(3) ?
O7 C9 . 1.291(3) ?
O8 C9 . 1.227(3) ?
N1 C12 . 1.347(4) ?
N1 C11 . 1.348(3) ?
N1 C15 . 1.494(3) ?
C1 C2 . 1.508(3) ?
C2 C3 . 1.519(3) ?
C2 C4 . 1.541(3) ?
C2 H2 . 1.000000 ?
C3 C4 2_767 1.524(3) ?
C3 H3A . 0.990000 ?
C3 H3B . 0.990000 ?
C4 H4A . 0.990000 ?
C4 H4B . 0.990000 ?
C5 C6 . 1.535(3) ?
C6 C7 . 1.528(4) ?
C6 C8 . 1.545(4) ?
C6 H6 . 1.000000 ?
C7 C8 2_766 1.529(4) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 C10 . 1.515(3) ?
C10 C11 . 1.386(3) ?
C10 C14 . 1.396(3) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.381(4) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.391(4) ?
C13 H13 . 0.950000 ?
C14 H14 . 0.950000 ?
C15 C16 . 1.500(4) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 C16 2_477 1.329(6) ?
C16 H16 . 0.950000 ?
