Sulfate-Centered Sodium-Icosahedron-Templated Uranyl Peroxide Phosphate Cages with Uranyl Bridged by μ-η(1):η(2) Peroxide.
Qiu, Jie; Spano, Tyler L.; Dembowski, Mateusz; Kokot, Alex M.; Szymanowski, Jennifer E. S.; Burns, Peter C.; Inorganic chemistry 56 (2017) 1874–1880; doi:10.1021/acs.inorgchem.6b02429

data_4345365
_publ_section_title
;
 Sulfate-Centered Sodium-Icosahedron-Templated Uranyl Peroxide Phosphate
 Cages with Uranyl Bridged by \m-\h(1):\h(2) Peroxide.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1874
_journal_page_last               1880
_journal_paper_doi               10.1021/acs.inorgchem.6b02429
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         Li1Na18(UO2)20(O2)27(PO4)6(SO4)(H2O)40
_chemical_formula_sum            'Li Na18 O162 P6 S U20'
_chemical_formula_weight         7991.24
_chemical_name_common            LiNaU20P6
_chemical_name_systematic        'U-P cluster'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.0014(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.882(4)
_cell_length_b                   17.584(2)
_cell_length_c                   31.647(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.542
_cell_measurement_theta_min      0.684
_cell_volume                     16563(4)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       Sphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            195720
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         0.684
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.715
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             13772
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.373
_exptl_transmission_factor_min   0.185
_refine_diff_density_max         4.777
_refine_diff_density_min         -4.447
_refine_diff_density_rms         0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         38027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0801P)^2^+800.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28064
_reflns_number_total             38027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02429_si_002.cif
_cod_data_source_block           U20P6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345365
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.373
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              94459
_shelx_hkl_checksum              89357
_shelx_fab_checksum              4906