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_7714437
_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 O15 U3'
_chemical_formula_sum            'Mg O15 U3'
_chemical_formula_weight         978.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 105.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6310(17)
_cell_length_b                   28.231(6)
_cell_length_c                   10.601(2)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.443
_cell_volume                     2483.1(9)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0680
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29643
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.443
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    39.162
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.3246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1688 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.7471.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.234
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         4.069
_refine_diff_density_min         -4.784
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     445
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0645
_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^)+480.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3703
_reflns_number_total             4328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03078d2.cif
_cod_data_source_block           p2_c
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7714437
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4) = Uanis(O5) = Uanis(O6) =
Uanis(O7) = Uanis(O8) = Uanis(O9) = Uanis(O10) = Uanis(O11) = Uanis(O12) =
Uanis(O13) = Uanis(O14) = Uanis(O15) = Uanis(O16) = Uanis(O17) = Uanis(O18) =
Uanis(O19) = Uanis(O20) = Uanis(O21) = Uanis(O22) = Uanis(O23) = Uanis(O24) =
Uanis(O25) = Uanis(O26) = Uanis(O27) = Uanis(O28) = Uanis(O29) = Uanis(O30)
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              63160
_olex2_submission_special_instructions 'No special instructions were received'