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_7062526
_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         'Ba O17 U4'
_chemical_formula_sum            'Ba O17 U4'
_chemical_formula_weight         1361.46
_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_primary     dual
_audit_creation_date             2022-11-30
_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                87.40(3)
_cell_angle_beta                 78.53(3)
_cell_angle_gamma                75.01(3)
_cell_formula_units_Z            1
_cell_length_a                   4.2320(9)
_cell_length_b                   8.1990(16)
_cell_length_c                   10.649(2)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.964
_cell_measurement_theta_min      1.952
_cell_volume                     349.79(14)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Eiger Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71093
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3822
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    49.001
_exptl_absorpt_correction_T_max  0.4339
_exptl_absorpt_correction_T_min  0.2561
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.5902.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.463
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.004
_refine_diff_density_max         4.841
_refine_diff_density_min         -4.587
_refine_diff_density_rms         1.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                782
_reflns_number_total             1079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01334k2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7062526--7062527.cif.'
_cod_database_code               7062526
_shelx_shelxl_version_number     2018/3
_diffrn_measurement_temperature  100(2)
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O8) = Uanis(O4)
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: Ba1(0.5)
;
_shelx_res_checksum              40528
_shelx_hkl_checksum              13280
_olex2_submission_special_instructions 'No special instructions were received'