μ-η^2^:η^2^-Peroxido-bis[nitratodioxidobis(pyrrolidin-2-one)uranium(VI)]
Takao, Koichiro; Ikeda, Yasuhisa; Acta Crystallographica Section E 66 (2010) m539–m540; doi:10.1107/S1600536810013449

data_2225943
_publ_section_title
;
 \m-\h^2^:\h^2^-Peroxido-bis[nitratodioxidobis(pyrrolidin-2-one)uranium(VI)]
;
_journal_coeditor_code           OM2328
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m539
_journal_page_last               m540
_journal_paper_doi               10.1107/S1600536810013449
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[U2 (N O3)2 O4 (O2) (C4 H7 N O)4]'
_chemical_formula_moiety         'C16 H28 N6 O16 U2'
_chemical_formula_sum            'C16 H28 N6 O16 U2'
_chemical_formula_weight         1036.50
_chemical_name_systematic
;
\m-\h^2^:\h^2^-Peroxido-bis[nitratodioxidobis(pyrrolidin-2-one)uranium(VI)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.24(3)
_cell_angle_beta                 81.30(2)
_cell_angle_gamma                68.96(2)
_cell_formula_units_Z            1
_cell_length_a                   8.783(2)
_cell_length_b                   8.899(3)
_cell_length_c                   9.587(3)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     649.4(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5524
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    12.541
_exptl_absorpt_correction_T_max  0.1882
_exptl_absorpt_correction_T_min  0.1168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.040
_refine_diff_density_min         -0.966
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+2.5299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2727
_reflns_number_total             2934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2328.cif
_cod_data_source_block           I
_cod_original_cell_volume        649.4(3)
_cod_database_code               2225943
_cod_database_fobs_code          2225943