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_4341831
_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)44(O2)38(PO4)16(MO4)2(OH)15(H2O)14}(H2O)]'
_chemical_formula_sum            'Mo2 O266 P16 U44'
_chemical_formula_weight         15416.72
_chemical_melting_point          ?
_chemical_name_common            U44Mo2P16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.395(2)
_cell_length_b                   25.5532(19)
_cell_length_c                   27.939(2)
_cell_measurement_reflns_used    20663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.21
_cell_measurement_theta_min      1.28
_cell_volume                     20986(3)
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            128922
_diffrn_reflns_theta_full        20.21
_diffrn_reflns_theta_max         20.21
_diffrn_reflns_theta_min         1.28
_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    17.101
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13000
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.032
_refine_diff_density_max         4.147
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.394
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         20663
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          1.375
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+922.7715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                18115
_reflns_number_total             20663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018449_si_005.cif
_cod_data_source_block           save
_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.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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_sg_symbol_H-M      Pmn2(1)
_cod_database_code               4341831
_shelx_f_squared_multiplier      1.000