Crystallography, DFT study and nature of the bonding in the series of AnO<sub>2</sub><sup>2+</sup> acetates (An = U, Np, Pu).
Krot, Anna D.; Grigoriev, Mikhail S.; Pankin, Ilia A.; Guda, Alexander A.; Fedoseev, Alexander M.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16848–16856; doi:10.1039/d5dt01005e

data_7719721
_publ_section_title
;
 Crystallography, DFT study and nature of the bonding in the series of
 AnO<sub>2</sub><sup>2+</sup> acetates (An = U, Np, Pu).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16848
_journal_page_last               16856
_journal_paper_doi               10.1039/d5dt01005e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C4 H10 O8 U'
_chemical_formula_weight         424.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-06 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6547(13)
_cell_length_b                   6.8416(9)
_cell_length_c                   14.920(2)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.73
_cell_volume                     985.5(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20844
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         4.560
_exptl_absorpt_coefficient_mu    16.483
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.859
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.593
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1536
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0195
_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/[\s^2^(Fo^2^)+(0.0074P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0313
_refine_ls_wR_factor_ref         0.0333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1258
_reflns_number_total             1536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01005e2.cif
_cod_data_source_block           UAcet_RT
_cod_depositor_comments
'Adding full bibliography for 7719719--7719722.cif.'
_cod_database_code               7719721
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.558
_shelx_res_checksum              13284
_shelx_hkl_checksum              90281