Uranyl peroxide pyrophosphate cage clusters with oxalate and nitrate bridges.
Ling, Jie; Ozga, Michael; Stoffer, Megan; Burns, Peter C.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7278–7284; doi:10.1039/c2dt30229b

data_7019350
_publ_section_title
;
 Uranyl peroxide pyrophosphate cage clusters with oxalate and nitrate
 bridges.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7278
_journal_page_last               7284
_journal_paper_doi               10.1039/c2dt30229b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         K18[(UO2)30(O2)30(P2O7)10(C2O4)5](H2O)
_chemical_formula_sum            'C10 K18 O211 P20 U30'
_chemical_formula_weight         11960.20
_chemical_melting_point          ?
_chemical_name_common            U30Py10Ox5
_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                98.173(2)
_cell_angle_beta                 91.084(2)
_cell_angle_gamma                108.518(2)
_cell_formula_units_Z            2
_cell_length_a                   18.5529(15)
_cell_length_b                   27.925(2)
_cell_length_c                   30.083(2)
_cell_measurement_reflns_used    37047
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      1.16
_cell_volume                     14594.5(19)
_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      110(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37047
_diffrn_reflns_theta_full        22.30
_diffrn_reflns_theta_max         22.30
_diffrn_reflns_theta_min         1.16
_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    17.035
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             10300
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.022
_refine_diff_density_max         4.673
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         37047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                23009
_reflns_number_total             37047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30229b.txt
_cod_data_source_block           p-1
_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 1891 2012-01-12 08:04:46Z 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        14595(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019350