Investigation of uranium oxide hydrates with barium(ii) ions: structural diversity, uranium valences and implications
Lu, Kimbal T.; Zhang, Yingjie; Wei, Tao; Ablott, Timothy A.; Plášil, Jakub; Karatchevtseva, Inna; Zheng, Rongkun; New Journal of Chemistry 47 (2023) 13286–13296; doi:10.1039/D3NJ01334K

data_7062527
_publ_section_title
;
 Investigation of uranium oxide hydrates with barium(ii) ions: structural
 diversity, uranium valences and implications
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13286
_journal_page_last               13296
_journal_paper_doi               10.1039/D3NJ01334K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'Ba2 O40.5 U11'
_chemical_formula_sum            'Ba2 O40.5 U11'
_chemical_formula_weight         3541.01
_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_primary     dual
_audit_creation_date             2023-03-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.251(3)
_cell_length_b                   10.389(2)
_cell_length_c                   25.130(5)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.991
_cell_measurement_theta_min      1.621
_cell_volume                     3459.5(12)
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Eiger Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71078
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21518
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         1.621
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    53.640
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.2226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.5155.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.799
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.494
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0408P)^2^+126.1557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3214
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01334k2.cif
_cod_data_source_block           c2byc_a
_cod_depositor_comments
'Adding full bibliography for 7062526--7062527.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Ba2 O40.50 U11'
_cod_database_code               7062527
_shelx_shelxl_version_number     2018/3
_diffrn_measurement_temperature  100(2)
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O8) = Uanis(O9)
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O21(0.25)
;
_shelx_res_checksum              33146
_shelx_hkl_checksum              65906
_olex2_submission_special_instructions 'No special instructions were received'