Uranyl ion coordination polymers with the dibenzobarrelene-based rac- and (R,R)-trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylate ligands
Lee, Young Hoon; Kusumoto, Sotaro; Atoini, Youssef; Koide, Yoshihiro; Hayami, Shinya; Kim, Yang; Harrowfield, Jack; Thuéry, Pierre; CrystEngComm 26 (2024) 1278–1291; doi:10.1039/D3CE01176C

data_7248070
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0027P)^2^+3.1447P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_checksum              5848