Time-Resolved Assembly of Chiral Uranyl Peroxo Cage Clusters Containing Belts of Polyhedra
Jie Qiu; Kevin Nguyen; Laurent Jouffret; Jennifer E. S. Szymanowski; Peter C. Burns; Inorganic Chemistry 52 (2013) 337–345; doi:10.1021/ic3020817

data_4331724
_publ_section_title
;
 Time-Resolved Assembly of Chiral Uranyl Peroxo Cage Clusters Containing
 Belts of Polyhedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              337
_journal_page_last               345
_journal_paper_doi               10.1021/ic3020817
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
Na4.01K10.06[(UO2)22(O2)15(HPO3)20(H2O)10](H2O)46
_chemical_formula_sum            'K10.06 Na4.01 O190 P20 U22'
_chemical_formula_weight         9381.60
_chemical_name_common            NaKU22PO3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   none
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.311(2)
_cell_angle_gamma                90.00
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_cell_length_b                   30.034(6)
_cell_length_c                   35.349(6)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      1.06
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_computing_cell_refinement       'SMART SAINT'
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_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.5 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  0.0915
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_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            187746
_diffrn_reflns_theta_full        23.18
_diffrn_reflns_theta_max         23.18
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    16.004
_exptl_absorpt_correction_T_max  0.091
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16317
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_refine_ls_number_reflns         32211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_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          0.1672
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                23207
_reflns_number_total             32211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020817_si_002_3.cif
_cod_data_source_block           p21n
_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        22795(7)
_cod_database_code               4331724