Filling the gaps of uranium oxide hydrates with magnesium(II) ions: unique layered structures and the role of additional sodium(I) ions
Zhang, Yingjie; Lu, Kim; Wei, Tao; Karatchevtseva, Inna; Zheng, Rongkun; Dalton Transactions  (2023) –; doi:10.1039/D3DT03078D

data_7714439
_publ_section_title
;
 Filling the gaps of uranium oxide hydrates with magnesium(II) ions:
 unique layered structures and the role of additional sodium(I) ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03078D
_journal_year                    2023
_chemical_formula_moiety         'Mg Na2 O26 U6'
_chemical_formula_sum            'Mg Na2 O26 U6'
_chemical_formula_weight         1914.47
_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             2023-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.22(3)
_cell_angle_beta                 100.49(3)
_cell_angle_gamma                90.36(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0150(14)
_cell_length_b                   12.067(2)
_cell_length_c                   13.411(3)
_cell_measurement_reflns_used    3362
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      1.545
_cell_volume                     1116.0(4)
_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 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Eiger Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71079
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13469
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    43.558
_exptl_absorpt_correction_T_max  0.4342
_exptl_absorpt_correction_T_min  0.2161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.4977.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.697
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         5.436
_refine_diff_density_min         -3.966
_refine_diff_density_rms         0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0303P)^2^+4.3035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                3362
_reflns_number_total             3694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03078d2.cif
_cod_data_source_block           p-1_a
_cod_database_code               7714439
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O5) = 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
;
_shelx_res_checksum              21822
_olex2_submission_special_instructions 'No special instructions were received'