Complex nanoscale Cage Clusters Built from Uranyl Polyhedra and Phosphate Tetrahedra
Daniel K. Unruh; Jie Ling; Jie Qiu; Laura Pressprich; Melissa Baranay; Matthew Ward; Peter C. Burns; Inorganic Chemistry 50 (2011) 5509–5516; doi:10.1021/ic200065y

data_4325389
_publ_section_title
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 Complex nanoscale Cage Clusters Built from Uranyl Polyhedra and Phosphate
 Tetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5509
_journal_page_last               5516
_journal_paper_doi               10.1021/ic200065y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         K9[(UO2)42(O2)42(OH)36(P2O7)3](H2O)92
_chemical_formula_sum            'K9 O317 P6 U42'
_chemical_formula_weight         15606.98
_chemical_name_common            U42Py3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   26.605(11)
_cell_length_b                   26.605(11)
_cell_length_c                   33.08(3)
_cell_measurement_reflns_used    14074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      0.88
_cell_volume                     20278(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1306
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            197224
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         0.88
_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    16.913
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             13322
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.026
_refine_diff_density_max         6.004
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.095
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.095
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          1.313
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3144
_reflns_number_gt                9671
_reflns_number_total             14074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200065y_si_001_5.cif
_cod_data_source_block           p63m
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        20278(20)
_cod_database_code               4325389