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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/7/71/05/7710578.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_7710578
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         'C17 H12 Ag F N4 O9 U'
_chemical_formula_sum            'C17 H12 Ag F N4 O9 U'
_chemical_formula_weight         781.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8738(6)
_cell_length_b                   11.6376(4)
_cell_length_c                   20.8532(9)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      55.782
_cell_measurement_theta_min      4.710
_cell_volume                     4093.2(3)
_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      101(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36518
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    8.929
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2896
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+11.0106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4748
_reflns_number_total             4888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01161a2.cif
_cod_data_source_block           Cmpd4_DMB2_23_B
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710578
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.70173(2) 0.41138(2) 0.20946(2) 0.01051(3) Uani 1 1 d . . . . .
Ag1 Ag 0.58110(2) 0.86224(2) 0.38639(2) 0.01825(5) Uani 1 1 d . . . . .
F1 F 0.29343(9) 0.33066(17) -0.03886(8) 0.0333(4) Uani 1 1 d . . . . .
O1 O 0.77166(10) 0.43390(15) 0.14896(8) 0.0157(3) Uani 1 1 d . . . . .
O2 O 0.63438(10) 0.38973(15) 0.27232(8) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.59799(10) 0.39532(14) 0.13615(8) 0.0143(3) Uani 1 1 d . . . . .
O4 O 0.65619(10) 0.33239(16) 0.04781(8) 0.0200(4) Uani 1 1 d . . . . .
O5 O 0.68954(10) 0.20912(14) 0.18652(8) 0.0154(3) Uani 1 1 d . . . . .
O6 O 0.79750(10) 0.29376(14) 0.26928(8) 0.0156(3) Uani 1 1 d . . . . .
O7 O 0.72017(10) 0.03118(14) 0.21867(8) 0.0163(3) Uani 1 1 d . . . . .
O8 O 0.83143(10) 0.11401(14) 0.29854(8) 0.0137(3) Uani 1 1 d . . . . .
O9 O 0.81549(12) 0.20959(17) 0.08030(9) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.825(2) 0.200(3) 0.0385(18) 0.034(9) Uiso 1 1 d . . . . .
H1 H 0.7739(19) 0.237(3) 0.0795(14) 0.017(8) Uiso 1 1 d . . . . .
N1 N 0.53077(12) 0.74533(18) 0.30211(9) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.54680(12) 0.97920(18) 0.29374(10) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.60044(12) 0.95889(18) 0.48258(9) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.54780(12) 1.05524(19) 0.57198(10) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.72809(14) 0.1378(2) 0.21953(11) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.79165(13) 0.1865(2) 0.26683(11) 0.0125(4) Uani 1 1 d . . . . .
C3 C 0.59650(14) 0.3598(2) 0.07741(11) 0.0141(4) Uani 1 1 d . . . . .
C4 C 0.51538(14) 0.3511(2) 0.04650(11) 0.0145(4) Uani 1 1 d . . . . .
C5 C 0.44882(15) 0.3407(2) 0.08404(12) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.454878 0.340518 0.129476 0.022 Uiso 1 1 calc R U . . .
C6 C 0.37356(16) 0.3306(3) 0.05554(13) 0.0245(6) Uani 1 1 d . . . . .
H6 H 0.328214 0.319868 0.080814 0.029 Uiso 1 1 calc R U . . .
C7 C 0.36662(15) 0.3367(2) -0.01062(13) 0.0207(5) Uani 1 1 d . . . . .
C8 C 0.43061(15) 0.3479(2) -0.04901(12) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.423774 0.351700 -0.094339 0.022 Uiso 1 1 calc R U . . .
C9 C 0.50577(14) 0.3538(2) -0.02015(11) 0.0168(5) Uani 1 1 d . . . . .
H9 H 0.550996 0.359607 -0.046025 0.020 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.5680(3) 0.250000 0.0183(7) Uani 1 2 d S T P . .
H10 H 0.500001 0.486387 0.250000 0.022 Uiso 1 2 calc R U P . .
C11 C 0.53116(14) 0.6301(2) 0.30107(12) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.553702 0.589908 0.336804 0.020 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.7978(3) 0.250000 0.0142(6) Uani 1 2 d S T P . .
C13 C 0.500000 0.9267(3) 0.250000 0.0141(6) Uani 1 2 d S T P . .
C14 C 0.54643(17) 1.0938(2) 0.29288(14) 0.0260(6) Uani 1 1 d . . . . .
H14 H 0.579448 1.133937 0.322982 0.031 Uiso 1 1 calc R U . . .
C15 C 0.500000 1.1562(3) 0.250000 0.0272(8) Uani 1 2 d S T P . .
H15 H 0.499998 1.237802 0.250001 0.033 Uiso 1 2 calc R U P . .
C16 C 0.54096(13) 1.0036(2) 0.51508(11) 0.0145(5) Uani 1 1 d . . . . .
C17 C 0.62017(15) 1.0589(2) 0.59974(12) 0.0206(5) Uani 1 1 d . . . . .
H17 H 0.626998 1.093940 0.640669 0.025 Uiso 1 1 calc R U . . .
C18 C 0.68541(15) 1.0127(2) 0.57033(12) 0.0202(5) Uani 1 1 d . . . . .
H18 H 0.736590 1.014380 0.590543 0.024 Uiso 1 1 calc R U . . .
C19 C 0.67316(15) 0.9644(2) 0.51063(12) 0.0200(5) Uani 1 1 d . . . . .
H19 H 0.717115 0.934269 0.488696 0.024 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
O1 U1 O2 177.90(7) . . ?
O1 U1 O3 92.78(7) . . ?
O2 U1 O3 89.32(7) . . ?
O1 U1 O5 93.31(7) . . ?
O2 U1 O5 87.44(7) . . ?
O3 U1 O5 74.30(6) . . ?
O1 U1 O7 89.65(7) . 4_655 ?
O2 U1 O7 88.47(7) . 4_655 ?
O3 U1 O7 148.50(6) . 4_655 ?
O5 U1 O7 136.92(6) . 4_655 ?
O1 U1 O8 87.96(7) . 4_655 ?
O2 U1 O8 92.14(7) . 4_655 ?
O3 U1 O8 82.17(6) . 4_655 ?
O5 U1 O8 156.47(6) . 4_655 ?
O7 U1 O8 66.53(5) 4_655 4_655 ?
O1 U1 O6 90.12(7) . . ?
O2 U1 O6 88.37(7) . . ?
O3 U1 O6 140.96(5) . . ?
O5 U1 O6 66.66(5) . . ?
O7 U1 O6 70.37(6) 4_655 . ?
O8 U1 O6 136.86(5) 4_655 . ?
N3 Ag1 N1 164.53(7) . . ?
N3 Ag1 N2 116.30(7) . . ?
N1 Ag1 N2 69.96(7) . . ?
N3 Ag1 N4 67.81(7) . 5_676 ?
N1 Ag1 N4 100.28(7) . 5_676 ?
N2 Ag1 N4 82.75(7) . 5_676 ?
N3 Ag1 O9 91.40(7) . 4_655 ?
N1 Ag1 O9 91.68(7) . 4_655 ?
N2 Ag1 O9 138.48(7) . 4_655 ?
N4 Ag1 O9 138.26(7) 5_676 4_655 ?
C3 O3 U1 130.54(15) . . ?
C1 O5 U1 119.98(14) . . ?
C2 O6 U1 119.28(14) . . ?
C1 O7 U1 120.65(14) . 4_645 ?
C2 O8 U1 119.88(14) . 4_645 ?
Ag1 O9 H2 102(2) 4_645 . ?
Ag1 O9 H1 109(2) 4_645 . ?
H2 O9 H1 102(3) . . ?
C12 N1 C11 116.5(2) . . ?
C12 N1 Ag1 117.63(17) . . ?
C11 N1 Ag1 125.90(16) . . ?
C14 N2 C13 116.4(2) . . ?
C14 N2 Ag1 125.04(18) . . ?
C13 N2 Ag1 114.25(17) . . ?
C16 N3 C19 116.8(2) . . ?
C16 N3 Ag1 122.76(15) . . ?
C19 N3 Ag1 120.25(16) . . ?
C16 N4 C17 117.0(2) . . ?
C16 N4 Ag1 114.85(15) . 5_676 ?
C17 N4 Ag1 128.14(17) . 5_676 ?
O7 C1 O5 126.8(2) . . ?
O7 C1 C2 116.5(2) . . ?
O5 C1 C2 116.7(2) . . ?
O6 C2 O8 127.4(2) . . ?
O6 C2 C1 116.4(2) . . ?
O8 C2 C1 116.2(2) . . ?
O4 C3 O3 124.1(2) . . ?
O4 C3 C4 120.9(2) . . ?
O3 C3 C4 114.9(2) . . ?
C5 C4 C9 119.3(2) . . ?
C5 C4 C3 120.3(2) . . ?
C9 C4 C3 120.3(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
F1 C7 C8 118.4(2) . . ?
F1 C7 C6 118.7(2) . . ?
C8 C7 C6 122.9(2) . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C4 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C11 116.7(3) 2_655 . ?
C11 C10 H10 121.6 2_655 . ?
C11 C10 H10 121.6 . . ?
N1 C11 C10 122.3(2) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N1 C12 N1 125.7(3) . 2_655 ?
N1 C12 C13 117.18(16) . . ?
N1 C12 C13 117.17(16) 2_655 . ?
N2 C13 N2 125.6(3) . 2_655 ?
N2 C13 C12 117.19(16) . . ?
N2 C13 C12 117.19(16) 2_655 . ?
N2 C14 C15 122.5(3) . . ?
N2 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C14 116.4(4) 2_655 . ?
C14 C15 H15 121.8 2_655 . ?
C14 C15 H15 121.8 . . ?
N4 C16 N3 125.6(2) . . ?
N4 C16 C16 116.9(3) . 5_676 ?
N3 C16 C16 117.5(3) . 5_676 ?
N4 C17 C18 121.6(2) . . ?
N4 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 117.3(2) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
N3 C19 C18 121.6(2) . . ?
N3 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
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 1.7720(17) . ?
U1 O2 1.7780(17) . ?
U1 O3 2.2977(16) . ?
U1 O5 2.4096(16) . ?
U1 O7 2.4104(16) 4_655 ?
U1 O8 2.4282(16) 4_655 ?
U1 O6 2.4336(16) . ?
Ag1 N3 2.314(2) . ?
Ag1 N1 2.361(2) . ?
Ag1 N2 2.420(2) . ?
Ag1 N4 2.553(2) 5_676 ?
Ag1 O9 2.5713(19) 4_655 ?
F1 C7 1.354(3) . ?
O3 C3 1.292(3) . ?
O4 C3 1.238(3) . ?
O5 C1 1.249(3) . ?
O6 C2 1.253(3) . ?
O7 C1 1.248(3) . ?
O8 C2 1.254(3) . ?
O9 H2 0.90(4) . ?
O9 H1 0.77(3) . ?
N1 C12 1.338(2) . ?
N1 C11 1.341(3) . ?
N2 C14 1.333(3) . ?
N2 C13 1.336(2) . ?
N3 C16 1.333(3) . ?
N3 C19 1.345(3) . ?
N4 C16 1.332(3) . ?
N4 C17 1.337(3) . ?
C1 C2 1.543(3) . ?
C3 C4 1.499(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.395(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(4) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) 2_655 ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.500(5) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C16 1.504(4) 5_676 ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
