#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:10:05 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248070.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_7248070
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            'C21 H16.5 N1.5 O6 U'
_chemical_formula_weight         623.89
_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
;
2023-08-24 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.3336(18)
_cell_angle_beta                 92.5999(18)
_cell_angle_gamma                107.6526(17)
_cell_formula_units_Z            2
_cell_length_a                   8.7652(4)
_cell_length_b                   10.7608(5)
_cell_length_c                   11.2060(5)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8893
_cell_measurement_theta_min      2.4043
_cell_volume                     972.43(8)
_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  0.0610
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50533
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.88
_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    8.386
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_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    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0210
_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)+(0.0027P)²+3.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                3431
_reflns_number_total             3696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01176c2.cif
_cod_data_source_block           1
_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_original_formula_sum        'C21 H16.50 N1.50 O6 U'
_cod_database_code               7248070
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 0.70112(2) 0.44623(2) 0.53846(2) 0.02048(5) Uani d . . . 1 . .
O O1 0.6068(4) 0.2881(3) 0.4342(3) 0.0322(7) Uani d . . . 1 . .
O O2 0.7952(4) 0.6062(3) 0.6411(3) 0.0299(7) Uani d . . . 1 . .
O O3 0.5717(3) 0.5510(3) 0.4163(3) 0.0232(6) Uani d . . . 1 . .
O O4 0.4497(4) 0.6314(3) 0.2934(3) 0.0302(7) Uani d . . . 1 . .
O O5 0.8808(3) 0.5027(3) 0.4006(3) 0.0247(6) Uani d . . . 1 . .
O O6 1.1155(4) 0.6498(3) 0.3870(3) 0.0302(7) Uani d . . . 1 . .
N N1 0.4818(6) 0.3089(6) 0.1459(4) 0.0524(12) Uani d . . . 1 . .
C C1 0.7178(5) 0.6212(4) 0.2548(4) 0.0245(9) Uani d U . . 1 . .
H H1 0.725484 0.529491 0.218985 0.029000 Uiso calc U . R 1 . .
C C2 0.8765(5) 0.7042(4) 0.3433(4) 0.0223(8) Uani d U . . 1 . .
H H2 0.844209 0.749892 0.421639 0.027000 Uiso calc U . R 1 . .
C C3 0.5712(5) 0.6021(4) 0.3214(4) 0.0263(9) Uani d . . . 1 . .
C C4 0.9647(5) 0.6112(4) 0.3775(4) 0.0246(9) Uani d . . . 1 . .
C C5 0.7117(5) 0.6879(4) 0.1451(4) 0.0259(9) Uani d . . . 1 . .
H H5 0.609676 0.641310 0.086970 0.031000 Uiso calc U . R 1 . .
C C6 0.9808(5) 0.8164(4) 0.2901(4) 0.0231(9) Uani d . . . 1 . .
H H6 1.085593 0.868379 0.343684 0.028000 Uiso calc U . R 1 . .
C C7 0.8598(5) 0.6811(4) 0.0821(4) 0.0252(9) Uani d . . . 1 . .
C C8 1.0053(5) 0.7493(4) 0.1619(4) 0.0240(9) Uani d . . . 1 . .
C C9 1.1517(5) 0.7530(4) 0.1179(4) 0.0287(10) Uani d . . . 1 . .
H H9 1.249751 0.796375 0.171883 0.034000 Uiso calc U . R 1 . .
C C10 1.1541(6) 0.6930(5) -0.0054(4) 0.0317(10) Uani d . . . 1 . .
H H10 1.254341 0.697658 -0.036214 0.038000 Uiso calc U . R 1 . .
C C11 1.0109(6) 0.6263(5) -0.0838(4) 0.0325(11) Uani d . . . 1 . .
H H11 1.014194 0.586252 -0.168201 0.039000 Uiso calc U . R 1 . .
C C12 0.8619(6) 0.6173(5) -0.0404(4) 0.0293(10) Uani d . . . 1 . .
H H12 0.764088 0.568592 -0.093635 0.035000 Uiso calc U . R 1 . .
C C13 0.7350(5) 0.8358(5) 0.1983(4) 0.0265(10) Uani d . . . 1 . .
C C14 0.6327(6) 0.9058(5) 0.1715(4) 0.0296(10) Uani d . . . 1 . .
H H14 0.532306 0.859248 0.120963 0.036000 Uiso calc U . R 1 . .
C C15 0.6802(6) 1.0452(5) 0.2203(5) 0.0374(12) Uani d . . . 1 . .
H H15 0.612063 1.093675 0.201272 0.045000 Uiso calc U . R 1 . .
C C16 0.8251(6) 1.1146(5) 0.2960(5) 0.0368(11) Uani d . . . 1 . .
H H16 0.855964 1.209694 0.327876 0.044000 Uiso calc U . R 1 . .
C C17 0.9258(6) 1.0433(5) 0.3252(4) 0.0338(11) Uani d . . . 1 . .
H H17 1.023557 1.089337 0.379137 0.041000 Uiso calc U . R 1 . .
C C18 0.8813(5) 0.9058(4) 0.2747(4) 0.0260(9) Uani d . . . 1 . .
C C19 0.3682(8) 0.2225(6) 0.1416(5) 0.0433(13) Uani d . . . 1 . .
C C20 0.2207(10) 0.1119(7) 0.1323(9) 0.093(3) Uani d . . . 1 . .
H H20A 0.129424 0.146726 0.140306 0.140000 Uiso calc U . R 1 . .
H H20B 0.228775 0.067678 0.198516 0.140000 Uiso calc U . R 1 . .
H H20C 0.203952 0.046595 0.051980 0.140000 Uiso calc U . R 1 . .
N N2 1.2987(11) 1.0763(10) 0.4602(9) 0.048(2) Uani d . P . 0.5 A -1
C C21 1.4091(16) 1.0494(12) 0.4894(11) 0.043(3) Uani d . P . 0.5 A -1
C C22 1.5534(14) 1.0219(16) 0.5291(14) 0.052(3) Uani d . P . 0.5 A -1
H H22A 1.629102 1.104148 0.584436 0.079000 Uiso calc U P R 0.5 A -1
H H22B 1.604534 0.992448 0.456718 0.079000 Uiso calc U P R 0.5 A -1
H H22C 1.523787 0.950742 0.573001 0.079000 Uiso calc U P R 0.5 A -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 . . 179.02(15) ?
O1 U1 O5 . . 89.75(13) ?
O2 U1 O5 . . 89.69(13) ?
O1 U1 O6 . 2_766 87.39(13) ?
O2 U1 O6 . 2_766 93.38(13) ?
O5 U1 O6 . 2_766 86.03(10) ?
O1 U1 O3 . . 90.39(12) ?
O2 U1 O3 . . 88.70(12) ?
O5 U1 O3 . . 76.48(10) ?
O6 U1 O3 2_766 . 162.38(10) ?
O1 U1 O3 . 2_666 87.30(13) ?
O2 U1 O3 . 2_666 92.62(12) ?
O5 U1 O3 . 2_666 140.04(9) ?
O6 U1 O3 2_766 2_666 133.54(10) ?
O3 U1 O3 . 2_666 63.71(11) ?
O1 U1 O4 . 2_666 90.83(13) ?
O2 U1 O4 . 2_666 89.89(13) ?
O5 U1 O4 . 2_666 167.97(9) ?
O6 U1 O4 2_766 2_666 81.99(10) ?
O3 U1 O4 . 2_666 115.53(9) ?
O3 U1 O4 2_666 2_666 51.98(9) ?
C3 O3 U1 . . 148.2(3) ?
C3 O3 U1 . 2_666 95.1(2) ?
U1 O3 U1 . 2_666 116.29(11) ?
C3 O4 U1 . 2_666 95.2(3) ?
C4 O5 U1 . . 135.8(3) ?
C4 O6 U1 . 2_766 129.4(3) ?
C3 C1 C2 . . 112.4(3) ?
C3 C1 C5 . . 114.5(4) ?
C2 C1 C5 . . 108.4(3) ?
C3 C1 H1 . . 107.000000 ?
C2 C1 H1 . . 107.000000 ?
C5 C1 H1 . . 107.000000 ?
C6 C2 C4 . . 114.4(3) ?
C6 C2 C1 . . 110.7(3) ?
C4 C2 C1 . . 111.2(4) ?
C6 C2 H2 . . 106.700000 ?
C4 C2 H2 . . 106.700000 ?
C1 C2 H2 . . 106.700000 ?
O4 C3 O3 . . 117.7(4) ?
O4 C3 C1 . . 125.1(4) ?
O3 C3 C1 . . 117.2(4) ?
O6 C4 O5 . . 123.5(4) ?
O6 C4 C2 . . 118.3(4) ?
O5 C4 C2 . . 118.1(4) ?
C13 C5 C7 . . 106.6(3) ?
C13 C5 C1 . . 108.3(3) ?
C7 C5 C1 . . 105.4(3) ?
C13 C5 H5 . . 112.100000 ?
C7 C5 H5 . . 112.100000 ?
C1 C5 H5 . . 112.100000 ?
C8 C6 C18 . . 106.6(3) ?
C8 C6 C2 . . 106.8(3) ?
C18 C6 C2 . . 107.1(3) ?
C8 C6 H6 . . 112.000000 ?
C18 C6 H6 . . 112.000000 ?
C2 C6 H6 . . 112.000000 ?
C12 C7 C8 . . 120.4(4) ?
C12 C7 C5 . . 126.7(4) ?
C8 C7 C5 . . 112.9(4) ?
C9 C8 C7 . . 119.9(4) ?
C9 C8 C6 . . 126.8(4) ?
C7 C8 C6 . . 113.3(4) ?
C10 C9 C8 . . 119.7(4) ?
C10 C9 H9 . . 120.100000 ?
C8 C9 H9 . . 120.100000 ?
C9 C10 C11 . . 120.3(4) ?
C9 C10 H10 . . 119.800000 ?
C11 C10 H10 . . 119.800000 ?
C10 C11 C12 . . 120.9(4) ?
C10 C11 H11 . . 119.500000 ?
C12 C11 H11 . . 119.500000 ?
C7 C12 C11 . . 118.7(4) ?
C7 C12 H12 . . 120.700000 ?
C11 C12 H12 . . 120.700000 ?
C14 C13 C18 . . 119.8(4) ?
C14 C13 C5 . . 126.5(4) ?
C18 C13 C5 . . 113.6(4) ?
C15 C14 C13 . . 118.9(5) ?
C15 C14 H14 . . 120.500000 ?
C13 C14 H14 . . 120.500000 ?
C16 C15 C14 . . 121.3(4) ?
C16 C15 H15 . . 119.300000 ?
C14 C15 H15 . . 119.300000 ?
C15 C16 C17 . . 119.6(5) ?
C15 C16 H16 . . 120.200000 ?
C17 C16 H16 . . 120.200000 ?
C18 C17 C16 . . 119.3(5) ?
C18 C17 H17 . . 120.300000 ?
C16 C17 H17 . . 120.300000 ?
C17 C18 C13 . . 121.0(4) ?
C17 C18 C6 . . 125.8(4) ?
C13 C18 C6 . . 113.1(4) ?
N1 C19 C20 . . 178.3(7) ?
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 ?
N2 C21 C22 . . 177.3(14) ?
C21 C22 H22A . . 109.500000 ?
C21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C21 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 . 1.757(3) ?
U1 O2 . 1.762(3) ?
U1 O5 . 2.304(3) ?
U1 O6 2_766 2.374(3) ?
U1 O3 . 2.404(3) ?
U1 O3 2_666 2.474(3) ?
U1 O4 2_666 2.506(3) ?
O3 C3 . 1.305(5) ?
O4 C3 . 1.245(5) ?
O5 C4 . 1.268(5) ?
O6 C4 . 1.251(5) ?
N1 C19 . 1.128(7) ?
C1 C3 . 1.499(6) ?
C1 C2 . 1.559(6) ?
C1 C5 . 1.567(6) ?
C1 H1 . 1.000000 ?
C2 C6 . 1.536(5) ?
C2 C4 . 1.537(5) ?
C2 H2 . 1.000000 ?
C5 C13 . 1.511(6) ?
C5 C7 . 1.518(6) ?
C5 H5 . 1.000000 ?
C6 C8 . 1.509(6) ?
C6 C18 . 1.513(6) ?
C6 H6 . 1.000000 ?
C7 C12 . 1.390(6) ?
C7 C8 . 1.411(6) ?
C8 C9 . 1.388(6) ?
C9 C10 . 1.387(6) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.388(7) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.398(6) ?
C11 H11 . 0.950000 ?
C12 H12 . 0.950000 ?
C13 C14 . 1.398(6) ?
C13 C18 . 1.400(6) ?
C14 C15 . 1.395(7) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.387(7) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.406(7) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.381(6) ?
C17 H17 . 0.950000 ?
C19 C20 . 1.448(9) ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
N2 C21 . 1.145(16) ?
C21 C22 . 1.46(2) ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
