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#$Date: 2022-06-24 02:16:54 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710585.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_7710585
loop_
_publ_author_name
'Brager, Dominique M.'
'Marwitz, Alexander C.'
'Cahill, Christopher L.'
_publ_section_title
;
 A spectroscopic, structural, and computational study of Ag-oxo
 interactions in Ag⁺/UO₂²⁺ complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01161a
_journal_year                    2022
_chemical_formula_moiety         'C9 H4 F O8 U, C8 H6 Ag N4'
_chemical_formula_sum            'C17 H10 Ag F N4 O8 U'
_chemical_formula_weight         763.19
_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
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.0090(10)
_cell_angle_beta                 111.5460(10)
_cell_angle_gamma                106.7520(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7834(3)
_cell_length_b                   9.9477(3)
_cell_length_c                   11.9626(3)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.730
_cell_measurement_theta_min      4.504
_cell_volume                     984.48(5)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11684
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    9.274
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0226
_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)+(0.0155P)²+0.4535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             4035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01161a2.cif
_cod_data_source_block           Cmpd11_DMB2_23_A
_cod_database_code               7710585
_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, -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 0.67026(2) 0.74137(2) 0.90180(2) 0.01311(5) Uani 1 1 d . . . . .
Ag1 Ag 0.03667(4) 0.45458(4) 0.75462(3) 0.02434(8) Uani 1 1 d . . . . .
F1 F 0.1050(3) 0.8298(3) 0.8152(2) 0.0265(6) Uani 1 1 d . . . . .
O1 O 0.7359(3) 0.6062(3) 0.8479(2) 0.0196(6) Uani 1 1 d . . . . .
O2 O 0.6070(3) 0.8742(3) 0.9630(2) 0.0176(6) Uani 1 1 d . . . . .
O3 O 0.4251(3) 0.5491(3) 0.8638(2) 0.0176(6) Uani 1 1 d . . . . .
O4 O 0.5121(3) 0.7151(3) 0.6986(2) 0.0180(6) Uani 1 1 d . . . . .
O5 O 0.4911(4) 0.7989(4) 0.5344(3) 0.0314(8) Uani 1 1 d . . . . .
O6 O 0.8347(3) 0.9313(3) 0.8534(2) 0.0180(6) Uani 1 1 d . . . . .
O7 O 1.0654(3) 1.1249(3) 0.9278(2) 0.0171(6) Uani 1 1 d . . . . .
N1 N 0.1128(4) 0.4141(4) 0.5991(3) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.1120(4) 0.4705(4) 0.4145(3) 0.0183(7) Uani 1 1 d . . . . .
N3 N -0.1184(4) 0.3578(4) 0.8474(3) 0.0172(7) Uani 1 1 d . . . . .
N4 N -0.1527(4) 0.3917(3) 1.0349(3) 0.0152(7) Uani 1 1 d . . . . .
C1 C 0.4241(5) 0.4731(4) 0.9378(4) 0.0153(8) Uani 1 1 d . . . . .
C2 C 0.4543(5) 0.7819(4) 0.6198(4) 0.0182(9) Uani 1 1 d . . . . .
C3 C 0.3353(4) 0.8406(4) 0.6367(3) 0.0157(8) Uani 1 1 d . . . . .
C4 C 0.2711(5) 0.8039(4) 0.7191(4) 0.0168(8) Uani 1 1 d . . . . .
H4 H 0.298091 0.737672 0.763351 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1677(5) 0.8660(4) 0.7346(4) 0.0191(9) Uani 1 1 d . . . . .
C6 C 0.1242(5) 0.9622(5) 0.6736(4) 0.0273(10) Uani 1 1 d . . . . .
H6 H 0.054267 1.004565 0.687958 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1867(5) 0.9952(5) 0.5898(4) 0.0256(10) Uani 1 1 d . . . . .
H7 H 0.157548 1.060210 0.544926 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2908(5) 0.9349(4) 0.5707(4) 0.0209(9) Uani 1 1 d . . . . .
H8 H 0.331671 0.958065 0.512594 0.025 Uiso 1 1 calc R U . . .
O8 O 0.3115(3) 0.3593(3) 0.9206(2) 0.0171(6) Uani 1 1 d . . . . .
C9 C 0.9713(5) 1.0158(4) 0.9362(4) 0.0152(8) Uani 1 1 d . . . . .
C10 C 0.0614(4) 0.4680(4) 0.5037(3) 0.0150(8) Uani 1 1 d . . . . .
C11 C 0.2228(5) 0.4145(5) 0.4204(4) 0.0239(9) Uani 1 1 d . . . . .
H11 H 0.262727 0.417026 0.359102 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2801(5) 0.3536(5) 0.5135(4) 0.0252(10) Uani 1 1 d . . . . .
H12 H 0.356828 0.311805 0.516614 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2211(5) 0.3557(5) 0.6024(4) 0.0226(9) Uani 1 1 d . . . . .
H13 H 0.258603 0.314411 0.667770 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0746(4) 0.4310(4) 0.9680(3) 0.0122(8) Uani 1 1 d . . . . .
C15 C -0.2860(5) 0.2691(4) 0.9750(4) 0.0212(9) Uani 1 1 d . . . . .
H15 H -0.343561 0.236012 1.020553 0.025 Uiso 1 1 calc R U . . .
C16 C -0.3421(5) 0.1903(5) 0.8518(4) 0.0238(9) Uani 1 1 d . . . . .
H16 H -0.438835 0.105600 0.810306 0.029 Uiso 1 1 calc R U . . .
C17 C -0.2537(5) 0.2377(5) 0.7895(4) 0.0242(10) Uani 1 1 d . . . . .
H17 H -0.289442 0.184065 0.703481 0.029 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O2 U1 O1 177.05(11) . . ?
O2 U1 O4 92.41(11) . . ?
O1 U1 O4 90.26(11) . . ?
O2 U1 O6 88.25(10) . . ?
O1 U1 O6 93.60(11) . . ?
O4 U1 O6 76.60(9) . . ?
O2 U1 O7 89.56(11) . 2_777 ?
O1 U1 O7 89.05(11) . 2_777 ?
O4 U1 O7 143.37(9) . 2_777 ?
O6 U1 O7 66.90(9) . 2_777 ?
O2 U1 O3 88.85(11) . . ?
O1 U1 O3 90.42(11) . . ?
O4 U1 O3 78.95(9) . . ?
O6 U1 O3 155.23(9) . . ?
O7 U1 O3 137.68(8) 2_777 . ?
O2 U1 O8 90.65(10) . 2_667 ?
O1 U1 O8 86.44(10) . 2_667 ?
O4 U1 O8 144.54(9) . 2_667 ?
O6 U1 O8 138.83(9) . 2_667 ?
O7 U1 O8 71.94(8) 2_777 2_667 ?
O3 U1 O8 65.79(8) . 2_667 ?
N1 Ag1 N3 147.34(12) . . ?
N1 Ag1 N4 137.11(11) . 2_567 ?
N3 Ag1 N4 72.12(11) . 2_567 ?
N1 Ag1 N2 71.61(11) . 2_566 ?
N3 Ag1 N2 109.74(11) . 2_566 ?
N4 Ag1 N2 119.87(11) 2_567 2_566 ?
C1 O3 U1 120.6(2) . . ?
C2 O4 U1 145.8(3) . . ?
C9 O6 U1 120.0(2) . . ?
C9 O7 U1 119.9(2) . 2_777 ?
C10 N1 C13 116.7(3) . . ?
C10 N1 Ag1 118.0(3) . . ?
C13 N1 Ag1 124.8(3) . . ?
C10 N2 C11 117.6(3) . . ?
C10 N2 Ag1 114.1(3) . 2_566 ?
C11 N2 Ag1 127.7(3) . 2_566 ?
C17 N3 C14 117.1(3) . . ?
C17 N3 Ag1 125.3(3) . . ?
C14 N3 Ag1 117.5(2) . . ?
C14 N4 C15 116.3(3) . . ?
C14 N4 Ag1 115.5(2) . 2_567 ?
C15 N4 Ag1 128.2(2) . 2_567 ?
O8 C1 O3 126.8(4) . . ?
O8 C1 C1 116.9(4) . 2_667 ?
O3 C1 C1 116.3(4) . 2_667 ?
O5 C2 O4 123.9(4) . . ?
O5 C2 C3 119.2(3) . . ?
O4 C2 C3 116.9(3) . . ?
C8 C3 C4 119.6(4) . . ?
C8 C3 C2 119.4(3) . . ?
C4 C3 C2 121.0(3) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
F1 C5 C6 118.1(4) . . ?
F1 C5 C4 118.2(3) . . ?
C6 C5 C4 123.6(4) . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C1 O8 U1 118.8(2) . 2_667 ?
O7 C9 O6 127.1(3) . . ?
O7 C9 C9 116.4(4) . 2_777 ?
O6 C9 C9 116.5(4) . 2_777 ?
N2 C10 N1 125.1(4) . . ?
N2 C10 C10 116.9(4) . 2_566 ?
N1 C10 C10 118.0(4) . 2_566 ?
N2 C11 C12 121.4(4) . . ?
N2 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
N1 C13 C12 122.0(4) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N4 C14 N3 125.2(3) . . ?
N4 C14 C14 117.6(4) . 2_567 ?
N3 C14 C14 117.2(4) . 2_567 ?
N4 C15 C16 122.6(4) . . ?
N4 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N3 C17 C16 121.3(4) . . ?
N3 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
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 O2 1.770(3) . ?
U1 O1 1.771(3) . ?
U1 O4 2.271(3) . ?
U1 O6 2.410(2) . ?
U1 O7 2.412(3) 2_777 ?
U1 O3 2.423(3) . ?
U1 O8 2.472(2) 2_667 ?
Ag1 N1 2.261(3) . ?
Ag1 N3 2.286(3) . ?
Ag1 N4 2.351(3) 2_567 ?
Ag1 N2 2.398(3) 2_566 ?
F1 C5 1.364(4) . ?
O3 C1 1.262(4) . ?
O4 C2 1.301(4) . ?
O5 C2 1.224(4) . ?
O6 C9 1.251(5) . ?
O7 C9 1.250(4) . ?
N1 C10 1.338(5) . ?
N1 C13 1.339(5) . ?
N2 C10 1.332(5) . ?
N2 C11 1.340(5) . ?
N3 C17 1.337(5) . ?
N3 C14 1.340(5) . ?
N4 C14 1.328(5) . ?
N4 C15 1.340(5) . ?
C1 O8 1.253(4) . ?
C1 C1 1.532(8) 2_667 ?
C2 C3 1.504(5) . ?
C3 C8 1.390(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(6) . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C9 1.544(7) 2_777 ?
C10 C10 1.496(8) 2_566 ?
C11 C12 1.376(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C14 1.503(7) 2_567 ?
C15 C16 1.358(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
