#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:46:15 +0300 (Tue, 05 May 2020) $
#$Revision: 251570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126195.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_7126195
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            'C8 H12 N6 O8 U'
_chemical_formula_weight         558.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-25 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                117.032(2)
_cell_angle_beta                 102.909(2)
_cell_angle_gamma                92.179(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5785(3)
_cell_length_b                   7.5951(3)
_cell_length_c                   7.6538(3)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.79
_cell_volume                     377.53(3)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12243
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.747
_diffrn_reflns_theta_min         2.794
_exptl_absorpt_coefficient_mu    10.801
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2327
_reflns_number_total             2327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09852f2.cif
_cod_data_source_block           UO2(NO3)2mim2
_cod_depositor_comments
'Adding full bibliography for 7126194--7126200.cif.'
_cod_database_code               7126195
_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. 
;
_shelx_estimated_absorpt_t_min   0.357
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 0.5000 0.01520(4) Uani 1 2 d S . P . .
O1 O 0.3724(2) 0.6719(3) 0.4544(3) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.3313(3) 0.5293(3) 0.7573(3) 0.0266(4) Uani 1 1 d . . . . .
O3 O 0.5823(3) 0.7344(3) 0.8769(3) 0.0311(4) Uani 1 1 d . . . . .
N3 N 0.0385(3) -0.0346(3) 0.2585(3) 0.0205(4) Uani 1 1 d . . . . .
N1 N 0.2173(3) 0.2486(3) 0.3649(3) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.4458(3) 0.6677(3) 0.9141(3) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.4273(3) 0.7297(4) 1.0836(3) 0.0425(5) Uani 1 1 d . . . . .
C2 C 0.2103(3) 0.0632(4) 0.3372(4) 0.0226(5) Uani 1 1 d . . . . .
H2A H 0.3145 0.0067 0.3692 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0384(3) 0.2695(4) 0.2987(4) 0.0225(5) Uani 1 1 d . . . . .
H5A H -0.0006 0.3873 0.2998 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0732(4) 0.0946(4) 0.2318(4) 0.0251(5) Uani 1 1 d . . . . .
H4A H -0.2026 0.0671 0.1774 0.030 Uiso 1 1 calc R U . . .
C6 C -0.0205(4) -0.2422(4) 0.2058(5) 0.0317(6) Uani 1 1 d . . . . .
H6A H 0.0872 -0.3037 0.2305 0.048 Uiso 1 1 calc R U . . .
H6B H -0.0887 -0.3168 0.0616 0.048 Uiso 1 1 calc R U . . .
H6C H -0.0996 -0.2454 0.2899 0.048 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 2_666 . ?
O1 U1 N1 88.65(8) 2_666 . ?
O1 U1 N1 91.35(8) . . ?
O1 U1 N1 91.35(8) 2_666 2_666 ?
O1 U1 N1 88.65(8) . 2_666 ?
N1 U1 N1 180.0 . 2_666 ?
O1 U1 O2 88.66(7) 2_666 2_666 ?
O1 U1 O2 91.34(7) . 2_666 ?
N1 U1 O2 115.20(6) . 2_666 ?
N1 U1 O2 64.80(6) 2_666 2_666 ?
O1 U1 O2 91.34(7) 2_666 . ?
O1 U1 O2 88.66(7) . . ?
N1 U1 O2 64.80(6) . . ?
N1 U1 O2 115.20(6) 2_666 . ?
O2 U1 O2 180.0 2_666 . ?
O1 U1 O3 89.89(8) 2_666 . ?
O1 U1 O3 90.11(8) . . ?
N1 U1 O3 115.16(6) . . ?
N1 U1 O3 64.84(6) 2_666 . ?
O2 U1 O3 129.57(6) 2_666 . ?
O2 U1 O3 50.43(6) . . ?
O1 U1 O3 90.11(8) 2_666 2_666 ?
O1 U1 O3 89.89(8) . 2_666 ?
N1 U1 O3 64.84(6) . 2_666 ?
N1 U1 O3 115.16(6) 2_666 2_666 ?
O2 U1 O3 50.43(6) 2_666 2_666 ?
O2 U1 O3 129.57(6) . 2_666 ?
O3 U1 O3 180.0 . 2_666 ?
C2 N3 C4 107.3(2) . . ?
C2 N3 C6 126.5(2) . . ?
C4 N3 C6 126.1(2) . . ?
C2 N1 C5 105.7(2) . . ?
C2 N1 U1 126.16(17) . . ?
C5 N1 U1 128.08(16) . . ?
O4 N4 O2 122.7(2) . . ?
O4 N4 O3 123.0(2) . . ?
O2 N4 O3 114.3(2) . . ?
N1 C2 N3 111.5(2) . . ?
C4 C5 N1 109.1(2) . . ?
C5 C4 N3 106.3(2) . . ?
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 1.7664(18) 2_666 ?
U1 O1 1.7664(18) . ?
U1 N1 2.492(2) . ?
U1 N1 2.492(2) 2_666 ?
U1 O2 2.5124(18) 2_666 ?
U1 O2 2.5124(18) . ?
U1 O3 2.5145(19) . ?
U1 O3 2.5145(19) 2_666 ?
O2 N4 1.271(3) . ?
O3 N4 1.277(3) . ?
N3 C2 1.334(3) . ?
N3 C4 1.375(3) . ?
N3 C6 1.462(3) . ?
N1 C2 1.323(3) . ?
N1 C5 1.380(3) . ?
N4 O4 1.207(3) . ?
C5 C4 1.358(3) . ?
