#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:10:05 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248073.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_7248073
loop_
_publ_author_name
'Lee, Young Hoon'
'Kusumoto, Sotaro'
'Atoini, Youssef'
'Koide, Yoshihiro'
'Hayami, Shinya'
'Kim, Yang'
'Harrowfield, Jack'
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl ion coordination polymers with the dibenzobarrelene-based rac- and
 (R,R)-trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate
 ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1278
_journal_page_last               1291
_journal_paper_doi               10.1039/D3CE01176C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C22 H21 N O7 U'
_chemical_formula_weight         649.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2023-08-24 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2025(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9120(13)
_cell_length_b                   11.9986(5)
_cell_length_c                   13.6561(5)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9596
_cell_measurement_theta_min      2.3307
_cell_volume                     4717.8(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0627
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            63094
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.33
_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    6.921
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_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    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.061
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0340
_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)+(0.0178P)²+116.5584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4047
_reflns_number_total             4484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01176c2.cif
_cod_data_source_block           5
_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 7248070--7248077.cif.
;
_cod_database_code               7248073
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.72642(2) 0.32133(2) 0.81745(2) 0.01781(9) Uani d . . . 1 . .
O O1 0.75737(17) 0.4308(4) 0.8807(4) 0.0259(11) Uani d . . . 1 . .
O O2 0.69427(19) 0.2125(4) 0.7554(4) 0.0283(11) Uani d . . . 1 . .
O O3 0.70339(17) 0.4417(4) 0.6793(4) 0.0253(11) Uani d . . . 1 . .
O O4 0.65969(16) 0.4496(4) 0.8025(3) 0.0217(10) Uani d . . . 1 . .
O O5 0.68710(16) 0.7169(4) 0.4540(3) 0.0207(10) Uani d . . . 1 . .
O O6 0.72127(17) 0.6957(4) 0.6053(4) 0.0290(12) Uani d . . . 1 . .
O O7 0.78332(19) 0.3039(5) 0.7035(4) 0.0320(12) Uani d . . . 1 . .
N N1 0.8152(3) 0.3045(9) 0.5659(7) 0.061(2) Uani d U . . 1 . .
C C1 0.6471(2) 0.5884(5) 0.6754(5) 0.0193(14) Uani d . . . 1 . .
H H1 0.663178 0.654918 0.706689 0.023000 Uiso calc U . R 1 . .
C C2 0.6516(2) 0.5963(6) 0.5633(5) 0.0181(13) Uani d . . . 1 . .
H H2 0.661728 0.521152 0.542041 0.022000 Uiso calc U . R 1 . .
C C3 0.6706(2) 0.4866(6) 0.7212(5) 0.0204(14) Uani d . . . 1 . .
C C4 0.6888(2) 0.6775(5) 0.5391(5) 0.0184(13) Uani d . . . 1 . .
C C5 0.5949(2) 0.5973(6) 0.6946(5) 0.0213(14) Uani d . . . 1 . .
H H5 0.590282 0.590284 0.766027 0.026000 Uiso calc U . R 1 . .
C C6 0.6030(2) 0.6180(6) 0.5075(5) 0.0202(14) Uani d . . . 1 . .
H H6 0.604482 0.626083 0.434986 0.024000 Uiso calc U . R 1 . .
C C7 0.5740(2) 0.5173(6) 0.5337(5) 0.0197(14) Uani d . . . 1 . .
C C8 0.5702(2) 0.5054(6) 0.6337(5) 0.0209(14) Uani d . . . 1 . .
C C9 0.5482(2) 0.4133(6) 0.6701(6) 0.0268(16) Uani d . . . 1 . .
H H9 0.546230 0.404335 0.738680 0.032000 Uiso calc U . R 1 . .
C C10 0.5292(2) 0.3342(6) 0.6031(6) 0.0292(16) Uani d . . . 1 . .
H H10 0.514033 0.270728 0.626653 0.035000 Uiso calc U . R 1 . .
C C11 0.5321(3) 0.3464(6) 0.5039(6) 0.0290(16) Uani d . . . 1 . .
H H11 0.518787 0.291729 0.459527 0.035000 Uiso calc U . R 1 . .
C C12 0.5546(2) 0.4389(6) 0.4678(5) 0.0240(15) Uani d . . . 1 . .
H H12 0.556626 0.447864 0.399214 0.029000 Uiso calc U . R 1 . .
C C13 0.5786(2) 0.7089(6) 0.6532(6) 0.0234(15) Uani d . . . 1 . .
C C14 0.5836(2) 0.7207(6) 0.5535(5) 0.0220(14) Uani d . . . 1 . .
C C15 0.5733(2) 0.8210(6) 0.5068(6) 0.0282(16) Uani d . . . 1 . .
H H15 0.578174 0.830077 0.439351 0.034000 Uiso calc U . R 1 . .
C C16 0.5558(3) 0.9090(7) 0.5591(7) 0.041(2) Uani d . . . 1 . .
H H16 0.547784 0.977392 0.526922 0.049000 Uiso calc U . R 1 . .
C C17 0.5502(3) 0.8964(7) 0.6572(8) 0.044(2) Uani d . . . 1 . .
H H17 0.538170 0.956692 0.692281 0.053000 Uiso calc U . R 1 . .
C C18 0.5617(3) 0.7970(7) 0.7065(6) 0.0343(18) Uani d . . . 1 . .
H H18 0.558088 0.789451 0.774622 0.041000 Uiso calc U . R 1 . .
C C19 0.8026(3) 0.3501(9) 0.6383(7) 0.045(2) Uani d . . . 1 . .
C C20 0.8112(4) 0.4799(7) 0.6468(9) 0.059(3) Uani d . . . 1 . .
H H20A 0.844358 0.495439 0.644554 0.088000 Uiso calc U . R 1 . .
H H20B 0.801115 0.506950 0.709174 0.088000 Uiso calc U . R 1 . .
H H20C 0.793453 0.517779 0.592024 0.088000 Uiso calc U . R 1 . .
C C21 0.8388(4) 0.3594(9) 0.4848(7) 0.055(3) Uani d . . . 1 . .
H H21A 0.837261 0.440577 0.492109 0.083000 Uiso calc U . R 1 . .
H H21B 0.823130 0.337673 0.421054 0.083000 Uiso calc U . R 1 . .
H H21C 0.871349 0.335858 0.488571 0.083000 Uiso calc U . R 1 . .
C C22 0.8061(5) 0.1838(8) 0.5529(8) 0.069(4) Uani d U . . 1 . .
H H22A 0.783776 0.159610 0.598546 0.103000 Uiso calc U . R 1 . .
H H22B 0.835170 0.142365 0.566443 0.103000 Uiso calc U . R 1 . .
H H22C 0.793245 0.169359 0.485206 0.103000 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 . . 178.7(2) ?
O1 U1 O5 . 6_566 91.0(2) ?
O2 U1 O5 . 6_566 88.0(2) ?
O1 U1 O6 . 4_646 88.9(2) ?
O2 U1 O6 . 4_646 91.8(2) ?
O5 U1 O6 6_566 4_646 81.52(17) ?
O1 U1 O7 . . 92.1(2) ?
O2 U1 O7 . . 89.2(2) ?
O5 U1 O7 6_566 . 158.47(17) ?
O6 U1 O7 4_646 . 77.24(18) ?
O1 U1 O3 . . 91.6(2) ?
O2 U1 O3 . . 88.4(2) ?
O5 U1 O3 6_566 . 128.69(16) ?
O6 U1 O3 4_646 . 149.76(17) ?
O7 U1 O3 . . 72.52(17) ?
O1 U1 O4 . . 86.2(2) ?
O2 U1 O4 . . 92.8(2) ?
O5 U1 O4 6_566 . 75.65(15) ?
O6 U1 O4 4_646 . 156.53(17) ?
O7 U1 O4 . . 125.82(16) ?
O3 U1 O4 . . 53.45(15) ?
C3 O3 U1 . . 93.8(4) ?
C3 O4 U1 . . 92.1(4) ?
C4 O5 U1 . 6_565 133.8(4) ?
C4 O6 U1 . 4_656 148.3(5) ?
C19 O7 U1 . . 145.5(6) ?
C19 N1 C22 . . 118.4(10) ?
C19 N1 C21 . . 126.2(10) ?
C22 N1 C21 . . 115.4(9) ?
C3 C1 C2 . . 112.6(5) ?
C3 C1 C5 . . 113.2(5) ?
C2 C1 C5 . . 109.3(5) ?
C3 C1 H1 . . 107.100000 ?
C2 C1 H1 . . 107.100000 ?
C5 C1 H1 . . 107.100000 ?
C4 C2 C1 . . 112.3(5) ?
C4 C2 C6 . . 114.5(5) ?
C1 C2 C6 . . 109.9(5) ?
C4 C2 H2 . . 106.500000 ?
C1 C2 H2 . . 106.500000 ?
C6 C2 H2 . . 106.500000 ?
O4 C3 O3 . . 120.2(6) ?
O4 C3 C1 . . 120.7(6) ?
O3 C3 C1 . . 119.0(6) ?
O5 C4 O6 . . 124.3(6) ?
O5 C4 C2 . . 118.5(6) ?
O6 C4 C2 . . 117.0(6) ?
C13 C5 C8 . . 108.8(6) ?
C13 C5 C1 . . 105.8(5) ?
C8 C5 C1 . . 105.8(5) ?
C13 C5 H5 . . 112.000000 ?
C8 C5 H5 . . 112.000000 ?
C1 C5 H5 . . 112.000000 ?
C14 C6 C7 . . 108.3(5) ?
C14 C6 C2 . . 106.5(5) ?
C7 C6 C2 . . 104.1(5) ?
C14 C6 H6 . . 112.500000 ?
C7 C6 H6 . . 112.500000 ?
C2 C6 H6 . . 112.500000 ?
C12 C7 C8 . . 120.5(6) ?
C12 C7 C6 . . 125.5(6) ?
C8 C7 C6 . . 113.9(6) ?
C7 C8 C9 . . 120.9(7) ?
C7 C8 C5 . . 112.9(6) ?
C9 C8 C5 . . 126.1(6) ?
C8 C9 C10 . . 118.2(7) ?
C8 C9 H9 . . 120.900000 ?
C10 C9 H9 . . 120.900000 ?
C11 C10 C9 . . 121.3(7) ?
C11 C10 H10 . . 119.400000 ?
C9 C10 H10 . . 119.400000 ?
C10 C11 C12 . . 120.2(7) ?
C10 C11 H11 . . 119.900000 ?
C12 C11 H11 . . 119.900000 ?
C7 C12 C11 . . 118.9(7) ?
C7 C12 H12 . . 120.500000 ?
C11 C12 H12 . . 120.500000 ?
C14 C13 C18 . . 120.4(7) ?
C14 C13 C5 . . 113.5(6) ?
C18 C13 C5 . . 126.0(7) ?
C15 C14 C13 . . 120.2(7) ?
C15 C14 C6 . . 126.2(7) ?
C13 C14 C6 . . 113.5(6) ?
C14 C15 C16 . . 119.7(8) ?
C14 C15 H15 . . 120.200000 ?
C16 C15 H15 . . 120.200000 ?
C17 C16 C15 . . 119.9(8) ?
C17 C16 H16 . . 120.100000 ?
C15 C16 H16 . . 120.100000 ?
C16 C17 C18 . . 121.4(8) ?
C16 C17 H17 . . 119.300000 ?
C18 C17 H17 . . 119.300000 ?
C17 C18 C13 . . 118.4(8) ?
C17 C18 H18 . . 120.800000 ?
C13 C18 H18 . . 120.800000 ?
N1 C19 O7 . . 125.2(11) ?
N1 C19 C20 . . 116.6(9) ?
O7 C19 C20 . . 118.2(9) ?
C19 C20 H20A . . 109.500000 ?
C19 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C19 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
N1 C21 H21A . . 109.500000 ?
N1 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
N1 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
N1 C22 H22A . . 109.500000 ?
N1 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
N1 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
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 . 1.769(5) ?
U1 O2 . 1.773(5) ?
U1 O5 6_566 2.316(5) ?
U1 O6 4_646 2.320(5) ?
U1 O7 . 2.374(5) ?
U1 O3 . 2.421(5) ?
U1 O4 . 2.462(5) ?
O3 C3 . 1.271(8) ?
O4 C3 . 1.262(8) ?
O5 C4 . 1.252(8) ?
O6 C4 . 1.261(8) ?
O7 C19 . 1.225(10) ?
N1 C19 . 1.215(13) ?
N1 C22 . 1.480(13) ?
N1 C21 . 1.504(12) ?
C1 C3 . 1.506(9) ?
C1 C2 . 1.552(9) ?
C1 C5 . 1.557(9) ?
C1 H1 . 1.000000 ?
C2 C4 . 1.510(9) ?
C2 C6 . 1.558(9) ?
C2 H2 . 1.000000 ?
C5 C13 . 1.512(9) ?
C5 C8 . 1.520(10) ?
C5 H5 . 1.000000 ?
C6 C14 . 1.513(10) ?
C6 C7 . 1.531(9) ?
C6 H6 . 1.000000 ?
C7 C12 . 1.384(10) ?
C7 C8 . 1.387(10) ?
C8 C9 . 1.389(10) ?
C9 C10 . 1.395(11) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.373(11) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.399(10) ?
C11 H11 . 0.950000 ?
C12 H12 . 0.950000 ?
C13 C14 . 1.390(10) ?
C13 C18 . 1.397(10) ?
C14 C15 . 1.382(10) ?
C15 C16 . 1.395(12) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.372(14) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.395(12) ?
C17 H17 . 0.950000 ?
C18 H18 . 0.950000 ?
C19 C20 . 1.579(13) ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C21 H21A . 0.980000 ?
C21 H21B . 0.980000 ?
C21 H21C . 0.980000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
