Exploring the influence of pH on the structural intricacies of uranium oxide hydrates containing both Cd(II) and K(I) ions
Ablott, Timothy; Lu, Kim; Wei, Tao; Zhang, Yingjie; Dalton Transactions  (2023) –; doi:10.1039/D3DT00630A

data_7712870
_publ_section_title
;
 Exploring the influence of pH on the structural intricacies of uranium
 oxide hydrates containing both Cd(II) and K(I) ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00630A
_journal_year                    2023
_chemical_formula_moiety         'Cd0.5 K2.5 O39 U11'
_chemical_formula_sum            'Cd0.5 K2.5 O39 U11'
_chemical_formula_weight         3396.28
_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             2022-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-02-25 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.589(2)
_cell_length_b                   21.125(4)
_cell_length_c                   14.596(3)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.928
_cell_volume                     3463.7(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Eiger Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71086
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19668
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    51.941
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.2137 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.8520.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.513
_exptl_crystal_description       needle
_exptl_crystal_F_000             5582
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.004
_refine_diff_density_max         11.137
_refine_diff_density_min         -2.932
_refine_diff_density_rms         0.895
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0641P)^2^+242.9001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2426
_reflns_number_total             3001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00630a2.cif
_cod_data_source_block           c2byc_a
_cod_original_cell_volume        3463.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Cd0.50 K2.50 O39 U11'
_cod_database_code               7712870
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3) = Uanis(O4) = Uanis(O7) = Uanis(O8) = Uanis(O10) =
Uanis(O12) = Uanis(O14) = Uanis(O15)
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: Cd1(0.25) K2(0.375) K3(0.375) O6(0.5)
;
_shelx_res_checksum              13702
_shelx_hkl_checksum              9360
_olex2_submission_special_instructions 'No special instructions were received'