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_4341409
_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         NaK14.21(UO4)8(C10H12O10N2)2(C2O4)4(H2O)14
_chemical_formula_sum            'C28 K14.21 N4 Na O82 U8'
_chemical_formula_weight         4187.16
_chemical_name_common            U8-oxalate
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5248(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.426(2)
_cell_length_b                   20.204(3)
_cell_length_c                   14.2568(19)
_cell_measurement_reflns_used    5654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.49
_cell_volume                     4812.1(11)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28603
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    14.152
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             3738
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.026
_refine_diff_density_max         3.897
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_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          0.1633
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                3974
_reflns_number_total             5654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018906_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4812.2(11)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4341409