Synthesis and characterization of a uranium oxide hydrate framework with Sr(ii) ions: structural insights and mixed uranium valences
Lu, Kimbal T.; Zhang, Yingjie; Wei, Tao; Ablott, Timothy A.; Nguyen, Thanh Ha; Zheng, Rongkun; New Journal of Chemistry 46 (2022) 1371–1380; doi:10.1039/D1NJ05101F

data_7061133
_publ_section_title
;
 Synthesis and characterization of a uranium oxide hydrate framework with
 Sr(ii) ions: structural insights and mixed uranium valences
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1371
_journal_page_last               1380
_journal_paper_doi               10.1039/D1NJ05101F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'O21 Sr U5.5'
_chemical_formula_sum            'O21 Sr U5.5'
_chemical_formula_weight         1732.79
_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             2021-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.289(3)
_cell_length_b                   10.170(2)
_cell_length_c                   26.139(5)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.993
_cell_measurement_theta_min      1.600
_cell_volume                     3441.6(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_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     0.71099
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.974
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19460
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.600
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    54.751
_exptl_absorpt_correction_T_max  0.4343
_exptl_absorpt_correction_T_min  0.2295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.2047 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.5284.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.689
_exptl_crystal_description       plate
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.749
_refine_diff_density_min         -2.753
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0564P)^2^+9.4959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2738
_reflns_number_total             2931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05101f1.cif
_cod_data_source_block           c2byc_a
_cod_depositor_comments          'Adding full bibliography for 7061133.cif.'
_cod_original_cell_volume        3441.5(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'O21 Sr U5.50'
_cod_database_code               7061133
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_shelx_res_checksum              35260
_olex2_submission_special_instructions 'No special instructions were received'