From aqueous speciation to supramolecular assembly in alkaline earth-uranyl polyoxometalates.
Falaise, Clément; Hickam, Sarah M.; Burns, Peter C.; Nyman, May; Chemical communications (Cambridge, England) 53 (2017) 9550–9553; doi:10.1039/c7cc05357f

data_7125310
_publ_section_title
;
 From aqueous speciation to supramolecular assembly in alkaline
 earth-uranyl polyoxometalates.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9550
_journal_page_last               9553
_journal_paper_doi               10.1039/c7cc05357f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'O805 Sr48 U96'
_chemical_formula_weight         39936.64
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   53.688(7)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.52
_cell_volume                     154750(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       44
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_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
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_diffrn_reflns_theta_max         23.810
_diffrn_reflns_theta_min         1.073
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.428
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             136768
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.876
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1599
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+69597.5859P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sru24_cubic
_cod_original_cell_volume        154751(60)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
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_shelx_res_checksum              66097