#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:46:15 +0300 (Tue, 05 May 2020) $
#$Revision: 251570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126196
loop_
_publ_author_name
'Kelley, Steven P.'
'Smetana, Volodymyr'
'Emerson, Stephen D.'
'Mudring, Anja-Verena'
'Rogers, Robin D.'
_publ_section_title
;
 Benchtop access to anhydrous actinide N-donor coordination complexes
 using ionic liquids.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4232
_journal_page_last               4235
_journal_paper_doi               10.1039/c9cc09852f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C6 H8 N6 O8 U'
_chemical_formula_weight         530.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1942(3)
_cell_length_b                   5.8616(2)
_cell_length_c                   12.1915(4)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      2.74
_cell_volume                     656.75(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.072
_diffrn_reflns_theta_min         2.737
_exptl_absorpt_coefficient_mu    12.410
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.656
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+0.4103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2275
_reflns_number_total             2901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09852f2.cif
_cod_data_source_block           UO2(NO3)2(Him)2
_cod_depositor_comments
'Adding full bibliography for 7126194--7126200.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126196
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.500000 0.500000 0.500000 0.01160(3) Uani 1 2 d S . P . .
O3 O 0.28086(14) 0.7017(2) 0.41950(11) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.47679(14) 0.7379(2) 0.32888(11) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.52041(14) 0.7437(2) 0.58412(11) 0.0196(2) Uani 1 1 d . . . . .
O4 O 0.28023(17) 0.9155(3) 0.27319(13) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.34286(17) 0.7901(3) 0.33785(13) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.26429(16) 0.3901(3) 0.58236(13) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.1749(3) 0.5096(3) 0.6423(2) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.192580 0.661457 0.666509 0.032 Uiso 1 1 calc R U . . .
N3 N 0.0561(2) 0.3892(3) 0.66465(17) 0.0324(4) Uani 1 1 d . . . . .
H3 H -0.007(4) 0.445(6) 0.694(3) 0.039 Uiso 1 1 d . U . . .
C5 C 0.1975(2) 0.1809(4) 0.56729(19) 0.0283(4) Uani 1 1 d . . . . .
H5 H 0.236262 0.056769 0.527441 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0686(2) 0.1798(4) 0.6179(2) 0.0326(5) Uani 1 1 d . . . . .
H4 H 0.000768 0.057762 0.620345 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0 . 3_666 ?
O1 U1 N1 93.09(6) . . ?
O1 U1 N1 86.91(6) 3_666 . ?
O1 U1 N1 86.91(6) . 3_666 ?
O1 U1 N1 93.09(6) 3_666 3_666 ?
N1 U1 N1 180.0 . 3_666 ?
O1 U1 O3 94.80(5) . 3_666 ?
O1 U1 O3 85.20(5) 3_666 3_666 ?
N1 U1 O3 114.63(5) . 3_666 ?
N1 U1 O3 65.36(5) 3_666 3_666 ?
O1 U1 O3 85.20(5) . . ?
O1 U1 O3 94.80(5) 3_666 . ?
N1 U1 O3 65.37(5) . . ?
N1 U1 O3 114.63(5) 3_666 . ?
O3 U1 O3 180.0 3_666 . ?
O1 U1 O2 92.19(5) . . ?
O1 U1 O2 87.81(5) 3_666 . ?
N1 U1 O2 115.02(5) . . ?
N1 U1 O2 64.98(5) 3_666 . ?
O3 U1 O2 129.30(4) 3_666 . ?
O3 U1 O2 50.70(4) . . ?
O1 U1 O2 87.81(5) . 3_666 ?
O1 U1 O2 92.19(5) 3_666 3_666 ?
N1 U1 O2 64.98(5) . 3_666 ?
N1 U1 O2 115.02(5) 3_666 3_666 ?
O3 U1 O2 50.70(4) 3_666 3_666 ?
O3 U1 O2 129.30(4) . 3_666 ?
O2 U1 O2 180.0 . 3_666 ?
O1 U1 N4 92.04(5) . 3_666 ?
N4 O3 U1 97.17(10) . . ?
N4 O2 U1 96.93(10) . . ?
O4 N4 O3 122.77(16) . . ?
O4 N4 O2 122.08(16) . . ?
O3 N4 O2 115.15(14) . . ?
C2 N1 C5 105.29(16) . . ?
C2 N1 U1 130.41(13) . . ?
C5 N1 U1 124.24(12) . . ?
N1 C2 N3 111.06(18) . . ?
C2 N3 C4 108.19(17) . . ?
C4 C5 N1 109.62(18) . . ?
C5 C4 N3 105.84(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.7655(13) . ?
U1 O1 1.7655(13) 3_666 ?
U1 N1 2.4994(15) . ?
U1 N1 2.4994(15) 3_666 ?
U1 O3 2.5110(13) 3_666 ?
U1 O3 2.5110(13) . ?
U1 O2 2.5132(13) . ?
U1 O2 2.5132(13) 3_666 ?
O3 N4 1.272(2) . ?
O2 N4 1.277(2) . ?
O4 N4 1.211(2) . ?
N1 C2 1.318(3) . ?
N1 C5 1.381(2) . ?
C2 N3 1.335(3) . ?
N3 C4 1.360(3) . ?
C5 C4 1.352(3) . ?
