#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:16:54 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710583.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_7710583
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         'C25 H12 Ag Cl6 N2 O8 U'
_chemical_formula_sum            'C25 H12 Ag Cl6 N2 O8 U'
_chemical_formula_weight         1026.97
_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                98.640(2)
_cell_angle_beta                 90.851(2)
_cell_angle_gamma                118.043(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0976(6)
_cell_length_b                   10.5315(6)
_cell_length_c                   15.7506(9)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.769
_cell_measurement_theta_min      4.453
_cell_volume                     1454.51(15)
_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  0.0404
_diffrn_reflns_av_unetI/netI     0.0374
_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       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20850
_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         25.681
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    6.837
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.079
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0221
_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)+(0.0074P)²+1.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5038
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01161a2.cif
_cod_data_source_block           Cmpd12_DMB2_52_B
_cod_database_code               7710583
_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 0.49168(2) 0.38706(2) 0.81576(2) 0.01219(5) Uani 1 1 d . . . . .
Ag1 Ag 0.07467(3) 0.43305(3) 0.81506(2) 0.02319(8) Uani 1 1 d . . . . .
Cl1 Cl 0.98702(12) 0.01347(12) 0.74604(6) 0.0269(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79064(12) 0.05320(11) 0.43738(6) 0.0275(2) Uani 1 1 d . . . . .
Cl3 Cl 0.48662(11) 0.25559(10) 0.39900(6) 0.0217(2) Uani 1 1 d . . . . .
Cl4 Cl 0.06698(12) 0.42659(11) 0.35734(6) 0.0264(2) Uani 1 1 d . . . . .
Cl5 Cl 0.33371(12) 0.88594(11) 0.73882(6) 0.0267(2) Uani 1 1 d . . . . .
Cl6 Cl 0.26642(11) 1.01975(10) 1.07308(6) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.3412(3) 0.2170(3) 0.82997(16) 0.0200(6) Uani 1 1 d . . . . .
O2 O 0.6409(3) 0.5594(3) 0.80422(16) 0.0202(6) Uani 1 1 d . . . . .
O3 O 0.6667(3) 0.2880(3) 0.80501(15) 0.0207(6) Uani 1 1 d . . . . .
O4 O 0.5511(3) 0.2754(3) 0.68246(15) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.3414(3) 0.3988(3) 0.71074(15) 0.0188(6) Uani 1 1 d . . . . .
O6 O 0.1348(3) 0.4181(3) 0.68511(15) 0.0191(6) Uani 1 1 d . . . . .
O7 O 0.3874(3) 0.5091(3) 0.90284(15) 0.0163(6) Uani 1 1 d . . . . .
O8 O 0.4029(3) 0.5872(3) 1.04324(15) 0.0173(6) Uani 1 1 d . . . . .
N1 N 0.0543(3) 0.3681(3) 0.95015(19) 0.0165(7) Uani 1 1 d . . . . .
N2 N 0.0146(3) 0.4295(3) 1.09538(19) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.6430(4) 0.2506(4) 0.7233(2) 0.0181(8) Uani 1 1 d . . . . .
C2 C 0.7239(4) 0.1770(4) 0.6778(2) 0.0153(8) Uani 1 1 d . . . . .
C3 C 0.8065(4) 0.1341(4) 0.7269(2) 0.0164(8) Uani 1 1 d . . . . .
H3 H 0.810335 0.150539 0.788052 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8824(4) 0.0676(4) 0.6855(2) 0.0165(8) Uani 1 1 d . . . . .
C5 C 0.8793(4) 0.0425(4) 0.5967(2) 0.0196(8) Uani 1 1 d . . . . .
H5 H 0.932597 -0.003511 0.568994 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7967(4) 0.0860(4) 0.5491(2) 0.0179(8) Uani 1 1 d . . . . .
C7 C 0.7181(4) 0.1527(4) 0.5881(2) 0.0185(8) Uani 1 1 d . . . . .
H7 H 0.661351 0.181422 0.554395 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2412(4) 0.3975(4) 0.6606(2) 0.0145(8) Uani 1 1 d . . . . .
C9 C 0.2525(4) 0.3743(4) 0.5652(2) 0.0143(8) Uani 1 1 d . . . . .
C10 C 0.3533(4) 0.3297(4) 0.5316(2) 0.0154(8) Uani 1 1 d . . . . .
H10 H 0.414818 0.310939 0.568504 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3627(4) 0.3132(4) 0.4431(2) 0.0154(8) Uani 1 1 d . . . . .
C12 C 0.2766(4) 0.3426(4) 0.3879(2) 0.0176(8) Uani 1 1 d . . . . .
H12 H 0.285507 0.332894 0.327601 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1776(4) 0.3863(4) 0.4237(2) 0.0175(8) Uani 1 1 d . . . . .
C14 C 0.1621(4) 0.4016(4) 0.5112(2) 0.0159(8) Uani 1 1 d . . . . .
H14 H 0.091421 0.430075 0.533825 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3880(4) 0.5981(4) 0.9662(2) 0.0118(7) Uani 1 1 d . . . . .
C16 C 0.3599(4) 0.7191(4) 0.9461(2) 0.0126(7) Uani 1 1 d . . . . .
C17 C 0.3602(4) 0.7424(4) 0.8609(2) 0.0148(8) Uani 1 1 d . . . . .
H17 H 0.378665 0.683336 0.816004 0.018 Uiso 1 1 calc R U . . .
C18 C 0.3328(4) 0.8537(4) 0.8436(2) 0.0175(8) Uani 1 1 d . . . . .
C19 C 0.3041(4) 0.9400(4) 0.9079(2) 0.0177(8) Uani 1 1 d . . . . .
H19 H 0.285503 1.015863 0.895217 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3033(4) 0.9129(4) 0.9909(2) 0.0146(8) Uani 1 1 d . . . . .
C21 C 0.3320(4) 0.8044(4) 1.0119(2) 0.0142(8) Uani 1 1 d . . . . .
H21 H 0.332481 0.788869 1.069766 0.017 Uiso 1 1 calc R U . . .
C22 C 0.0196(4) 0.4441(4) 1.0126(2) 0.0141(8) Uani 1 1 d . . . . .
C23 C 0.0898(4) 0.2692(4) 0.9733(2) 0.0197(8) Uani 1 1 d . . . . .
H23 H 0.117159 0.214073 0.930726 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0874(4) 0.2457(4) 1.0572(2) 0.0200(8) Uani 1 1 d . . . . .
H24 H 0.111090 0.174702 1.073119 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0491(4) 0.3297(4) 1.1171(2) 0.0183(8) Uani 1 1 d . . . . .
H25 H 0.047106 0.316352 1.175479 0.022 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'
Cl Cl 0.1484 0.1585 '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 178.37(11) . . ?
O2 U1 O5 90.94(10) . . ?
O1 U1 O5 89.38(11) . . ?
O2 U1 O7 88.44(10) . . ?
O1 U1 O7 90.03(10) . . ?
O5 U1 O7 81.73(9) . . ?
O2 U1 O8 90.73(10) . 2_667 ?
O1 U1 O8 88.37(10) . 2_667 ?
O5 U1 O8 158.08(9) . 2_667 ?
O7 U1 O8 76.46(8) . 2_667 ?
O2 U1 O3 89.24(11) . . ?
O1 U1 O3 91.77(10) . . ?
O5 U1 O3 130.26(8) . . ?
O7 U1 O3 147.96(8) . . ?
O8 U1 O3 71.62(8) 2_667 . ?
O2 U1 O4 89.20(10) . . ?
O1 U1 O4 92.43(10) . . ?
O5 U1 O4 77.15(8) . . ?
O7 U1 O4 158.71(8) . . ?
O8 U1 O4 124.73(8) 2_667 . ?
O3 U1 O4 53.12(8) . . ?
O6 Ag1 N1 151.75(10) . . ?
O6 Ag1 N2 137.06(10) . 2_567 ?
N1 Ag1 N2 71.14(10) . 2_567 ?
C1 O3 U1 94.4(2) . . ?
C1 O4 U1 92.8(2) . . ?
C8 O5 U1 170.6(2) . . ?
C8 O6 Ag1 126.1(2) . . ?
C15 O7 U1 154.8(2) . . ?
C15 O8 U1 162.7(2) . 2_667 ?
C22 N1 C23 116.6(3) . . ?
C22 N1 Ag1 117.9(2) . . ?
C23 N1 Ag1 125.1(2) . . ?
C22 N2 C25 116.5(3) . . ?
C22 N2 Ag1 116.5(2) . 2_567 ?
C25 N2 Ag1 126.8(2) . 2_567 ?
O4 C1 O3 119.7(3) . . ?
O4 C1 C2 121.4(3) . . ?
O3 C1 C2 118.9(3) . . ?
O4 C1 U1 60.66(18) . . ?
O3 C1 U1 59.01(18) . . ?
C2 C1 U1 177.8(3) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 Cl1 119.6(3) . . ?
C5 C4 Cl1 118.6(3) . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 Cl2 119.6(3) . . ?
C5 C6 Cl2 118.6(3) . . ?
C6 C7 C2 118.5(3) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
O6 C8 O5 124.5(3) . . ?
O6 C8 C9 117.1(3) . . ?
O5 C8 C9 118.4(3) . . ?
C10 C9 C14 120.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
C14 C9 C8 118.6(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 Cl3 118.2(3) . . ?
C10 C11 Cl3 119.9(3) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 122.7(3) . . ?
C12 C13 Cl4 119.7(3) . . ?
C14 C13 Cl4 117.6(3) . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
O8 C15 O7 124.1(3) . . ?
O8 C15 C16 118.9(3) . . ?
O7 C15 C16 116.8(3) . . ?
C21 C16 C17 121.0(3) . . ?
C21 C16 C15 119.7(3) . . ?
C17 C16 C15 119.3(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 Cl5 118.8(3) . . ?
C17 C18 Cl5 119.5(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 Cl6 119.1(3) . . ?
C21 C20 Cl6 118.5(3) . . ?
C20 C21 C16 118.2(3) . . ?
C20 C21 H21 120.9 . . ?
C16 C21 H21 120.9 . . ?
N1 C22 N2 126.1(3) . . ?
N1 C22 C22 117.0(4) . 2_567 ?
N2 C22 C22 116.9(4) . 2_567 ?
N1 C23 C24 121.7(4) . . ?
N1 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.4 . . ?
N2 C25 C24 122.0(3) . . ?
N2 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
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 1.772(3) . ?
U1 O5 2.284(2) . ?
U1 O7 2.329(2) . ?
U1 O8 2.370(2) 2_667 ?
U1 O3 2.435(2) . ?
U1 O4 2.472(2) . ?
Ag1 O6 2.148(2) . ?
Ag1 N1 2.314(3) . ?
Ag1 N2 2.355(3) 2_567 ?
Cl1 C4 1.746(4) . ?
Cl2 C6 1.736(4) . ?
Cl3 C11 1.740(4) . ?
Cl4 C13 1.750(4) . ?
Cl5 C18 1.734(4) . ?
Cl6 C20 1.747(4) . ?
O3 C1 1.272(4) . ?
O4 C1 1.266(4) . ?
O5 C8 1.268(4) . ?
O6 C8 1.248(4) . ?
O7 C15 1.260(4) . ?
O8 C15 1.249(4) . ?
N1 C22 1.330(5) . ?
N1 C23 1.344(5) . ?
N2 C22 1.334(5) . ?
N2 C25 1.339(5) . ?
C1 C2 1.493(5) . ?
C2 C7 1.393(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.500(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.505(5) . ?
C16 C21 1.389(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C22 1.509(7) 2_567 ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
