Expanding the Crystal Chemistry of Uranyl Peroxides: Four Hybrid Uranyl-Peroxide Structures Containing EDTA.
Qiu, Jie; Ling, Jie; Sieradzki, Claire; Nguyen, Kevin; Wylie, Ernest M.; Szymanowski, Jennifer E. S.; Burns, Peter C.; Inorganic chemistry  (2014) 141028111602002–; doi:10.1021/ic5018906

data_4341412
_publ_section_title
;
 Expanding the Crystal Chemistry of Uranyl Peroxides: Four Hybrid
 Uranyl-Peroxide Structures Containing EDTA.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141028111602002
_journal_paper_doi               10.1021/ic5018906
_journal_year                    2014
_chemical_formula_moiety         K3(UO2)4(O2)2(C10H12O8N2)2(H2O)2(H2O)18
_chemical_formula_sum            'C20 K3 N4 O48 U4'
_chemical_formula_weight         2133.66
_chemical_melting_point          ?
_chemical_name_common            'U-EDTA chain'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_cell_measurement_reflns_used    6160
_cell_measurement_temperature    100(2)
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_cell_volume                     1359.5(2)
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_computing_molecular_graphics    CrystalMaker
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       Sphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    12.227
_exptl_absorpt_correction_T_max  0.160
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0381
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+23.7718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018906_si_002.cif
_cod_data_source_block           compound4
_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 'Triclinic
' changed to 'triclinic' 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 2827 2014-09-09 07:05:25Z 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      P-1
_cod_database_code               4341412