Hybrid Uranium-Transition-Metal Oxide Cage Clusters.
Ling, Jie; Hobbs, Franklin; Prendergast, Steven; Adelani, Pius O.; Babo, Jean-Marie; Qiu, Jie; Weng, Zhehui; Burns, Peter C.; Inorganic chemistry  (2014) 141201075026001–; doi:10.1021/ic5018449

data_4341828
_publ_section_title
;
 Hybrid Uranium-Transition-Metal Oxide Cage Clusters.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141201075026001
_journal_paper_doi               10.1021/ic5018449
_journal_year                    2014
_chemical_formula_moiety         '[(UO2)28(O2)24(MoO4)4(PO4)12(H2O)12](H2O)31'
_chemical_formula_sum            'Mo4 O211 P12 U28'
_chemical_formula_weight         10796.24
_chemical_melting_point          ?
_chemical_name_common            U28Mo4P12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.4430(10)
_cell_angle_beta                 80.9170(10)
_cell_angle_gamma                80.4190(10)
_cell_formula_units_Z            2
_cell_length_a                   20.7645(14)
_cell_length_b                   20.7997(14)
_cell_length_c                   34.591(2)
_cell_measurement_reflns_used    46920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      1.22
_cell_volume                     14210.3(16)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            134846
_diffrn_reflns_theta_full        24.45
_diffrn_reflns_theta_max         24.45
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    16.216
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9224
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.024
_refine_diff_density_max         6.025
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         46920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+946.5803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                33545
_reflns_number_total             46920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018449_si_007.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        14210.3(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341828
_shelx_f_squared_multiplier      1.000