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#$Date: 2025-09-03 19:13:25 +0100 (Wed, 03 Sep 2025) $
#$Revision: 301994 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000551.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_3000551
loop_
_publ_author_name
'L\'opez-Chamorro, Carmen'
'P\'erez-Romero, Antonio'
'Dom\'inguez-Mart\'in, Alicia'
'Javornik, Uro\<s'
'Palacios, Oscar'
'Plavec, Janez'
'Galindo, Miguel A.'
_publ_section_title
;
 Silver Binding Dichotomy for 7-Deazaadenine/Thymine: Preference for
 Watson--Crick Pairing over Homobase Interactions in DNA
;
_journal_issue                   28
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14455
_journal_page_last               14465
_journal_paper_doi               10.1021/acs.inorgchem.5c01762
_journal_volume                  64
_journal_year                    2025
_chemical_formula_moiety         'C27 H36 Ag Cl N12'
_chemical_formula_sum            'C27 H36 Ag Cl N12'
_chemical_formula_weight         672.00
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.4163(13)
_cell_length_b                   15.4163(13)
_cell_length_c                   7.1248(7)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.64
_cell_volume                     1466.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 776 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0378
_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/[\s^2^(Fo^2^)+(0.0300P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2017
_reflns_number_total             2240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            6_Cl_x.cif
_cod_data_source_block           6_Cl
_cod_depositor_comments
'Releasing structure 3000551 into public domain as published material.'
_cod_original_cell_volume        1466.4(3)
_cod_database_code               3000551
_cod_database_fobs_code          3000551
_shelx_shelxl_version_number     2019/3
_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   0.908
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
Ag Ag 0.333333 0.666667 0.53917(9) 0.01510(17) Uani 1 3 d S T P . .
Cl Cl 0.333333 0.666667 0.9121(3) 0.0149(4) Uani 1 3 d S T P . .
N1 N 0.3660(3) 0.5390(3) 0.4575(6) 0.0147(9) Uani 1 1 d . . . . .
C2 C 0.3522(4) 0.5113(4) 0.2749(7) 0.0145(11) Uani 1 1 d . . . . .
H2 H 0.341229 0.553076 0.191764 0.017 Uiso 1 1 calc R U . . .
N3 N 0.3521(3) 0.4327(3) 0.1975(6) 0.0159(10) Uani 1 1 d . . . . .
C4 C 0.3692(4) 0.3782(4) 0.3251(8) 0.0142(11) Uani 1 1 d . . . . .
C5 C 0.3880(3) 0.3990(4) 0.5161(9) 0.0142(11) Uani 1 1 d . . . . .
C6 C 0.3831(4) 0.4831(4) 0.5810(7) 0.0139(12) Uani 1 1 d . . . . .
N6 N 0.3931(3) 0.5081(3) 0.7641(6) 0.0170(11) Uani 1 1 d . . . . .
H61 H 0.388418 0.560109 0.800952 0.020 Uiso 1 1 calc R U . . .
H62 H 0.404213 0.472413 0.846847 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4058(4) 0.3239(4) 0.5940(7) 0.0161(12) Uani 1 1 d . . . . .
H7 H 0.422069 0.318983 0.720726 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3950(4) 0.2614(5) 0.4520(8) 0.0203(12) Uani 1 1 d . . . . .
H8 H 0.401717 0.203632 0.464108 0.024 Uiso 1 1 calc R U . . .
N9 N 0.3728(3) 0.2929(3) 0.2863(7) 0.0175(10) Uani 1 1 d . . . . .
C10 C 0.3591(5) 0.2474(5) 0.1014(8) 0.0225(13) Uani 1 1 d . . . . .
H01 H 0.420816 0.246587 0.066179 0.027 Uiso 0.6667 1 calc R U P A 1
H02 H 0.348784 0.289056 0.008174 0.027 Uiso 0.6667 1 calc R U P A 1
H01' H 0.386133 0.201145 0.103608 0.027 Uiso 0.3333 1 calc R U P B 2
H02' H 0.398770 0.300807 0.009066 0.027 Uiso 0.3333 1 calc R U P B 2
C11 C 0.2704(7) 0.1408(7) 0.0936(15) 0.031(2) Uani 0.6667 1 d . . P C 1
H11 H 0.265713 0.114955 -0.035413 0.037 Uiso 0.6667 1 calc R U P C 1
H12 H 0.284610 0.098545 0.178480 0.037 Uiso 0.6667 1 calc R U P C 1
C11' C 0.2549(14) 0.1921(15) 0.038(5) 0.042(4) Uiso 0.3333 1 d . . P C 2
H11' H 0.239456 0.243250 -0.009897 0.050 Uiso 0.3333 1 calc R U P C 2
H12' H 0.254396 0.153078 -0.072971 0.050 Uiso 0.3333 1 calc R U P C 2
C12 C 0.1748(7) 0.1284(8) 0.1433(16) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.182728 0.193367 0.178560 0.093 Uiso 0.6667 1 calc R U P C 1
H22 H 0.147067 0.082004 0.249469 0.093 Uiso 0.6667 1 calc R U P C 1
H23 H 0.129304 0.101210 0.035810 0.093 Uiso 0.6667 1 calc R U P C 1
H21' H 0.196432 0.098213 0.240404 0.093 Uiso 0.3333 1 calc R U P C 2
H22' H 0.124554 0.075528 0.062956 0.093 Uiso 0.3333 1 calc R U P C 2
H23' H 0.145713 0.165283 0.202708 0.093 Uiso 0.3333 1 calc R U P C 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.0165(2) 0.0165(2) 0.0123(3) 0.000 0.000 0.00825(11)
Cl 0.0172(7) 0.0172(7) 0.0103(10) 0.000 0.000 0.0086(3)
N1 0.017(2) 0.013(2) 0.014(2) 0.0002(18) 0.0011(19) 0.0077(19)
C2 0.021(3) 0.018(3) 0.007(3) 0.002(2) 0.001(2) 0.011(2)
N3 0.021(2) 0.021(2) 0.008(3) 0.0014(19) -0.0011(18) 0.0118(19)
C4 0.014(3) 0.020(3) 0.010(3) 0.001(2) 0.002(2) 0.010(2)
C5 0.012(2) 0.021(2) 0.009(3) 0.003(2) 0.001(2) 0.0078(18)
C6 0.012(2) 0.019(3) 0.010(3) 0.001(2) -0.0023(18) 0.008(2)
N6 0.024(2) 0.021(2) 0.013(3) -0.0021(18) -0.002(2) 0.016(2)
C7 0.022(3) 0.019(3) 0.011(3) 0.0048(19) 0.0014(19) 0.013(2)
C8 0.020(3) 0.023(3) 0.022(3) 0.007(2) 0.003(2) 0.014(2)
N9 0.021(2) 0.019(2) 0.014(2) 0.000(2) -0.001(2) 0.011(2)
C10 0.032(3) 0.026(3) 0.013(3) 0.001(2) 0.002(2) 0.017(3)
C11 0.034(5) 0.030(5) 0.037(7) -0.019(4) -0.012(4) 0.022(4)
C12 0.040(5) 0.072(7) 0.076(7) -0.031(6) -0.001(5) -0.005(5)
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Ag N1 114.01(9) 3_565 2_665
N1 Ag N1 114.01(9) 3_565 .
N1 Ag N1 114.01(9) 2_665 .
N1 Ag Cl 104.43(11) 3_565 .
N1 Ag Cl 104.43(11) 2_665 .
N1 Ag Cl 104.43(11) . .
C6 N1 C2 118.5(4) . .
C6 N1 Ag 124.7(3) . .
C2 N1 Ag 116.0(3) . .
N3 C2 N1 127.9(5) . .
N3 C2 H2 116.1 . .
N1 C2 H2 116.1 . .
C2 N3 C4 112.1(5) . .
N3 C4 N9 125.1(5) . .
N3 C4 C5 126.6(5) . .
N9 C4 C5 108.3(5) . .
C4 C5 C6 115.5(5) . .
C4 C5 C7 107.1(5) . .
C6 C5 C7 137.4(6) . .
N1 C6 N6 118.7(5) . .
N1 C6 C5 119.4(5) . .
N6 C6 C5 121.9(5) . .
C6 N6 H61 120.0 . .
C6 N6 H62 120.0 . .
H61 N6 H62 120.0 . .
C8 C7 C5 106.4(5) . .
C8 C7 H7 126.8 . .
C5 C7 H7 126.8 . .
C7 C8 N9 110.7(5) . .
C7 C8 H8 124.7 . .
N9 C8 H8 124.7 . .
C4 N9 C8 107.5(5) . .
C4 N9 C10 125.3(5) . .
C8 N9 C10 127.2(5) . .
N9 C10 C11' 114.4(14) . .
N9 C10 C11 112.8(6) . .
N9 C10 H01 109.0 . .
C11 C10 H01 109.0 . .
N9 C10 H02 109.0 . .
C11 C10 H02 109.0 . .
H01 C10 H02 107.8 . .
N9 C10 H01' 108.7 . .
C11' C10 H01' 108.7 . .
N9 C10 H02' 108.7 . .
C11' C10 H02' 108.7 . .
H01' C10 H02' 107.6 . .
C12 C11 C10 116.3(8) . .
C12 C11 H11 108.2 . .
C10 C11 H11 108.2 . .
C12 C11 H12 108.2 . .
C10 C11 H12 108.2 . .
H11 C11 H12 107.4 . .
C12 C11' C10 126(3) . .
C12 C11' H11' 105.9 . .
C10 C11' H11' 105.9 . .
C12 C11' H12' 105.9 . .
C10 C11' H12' 105.9 . .
H11' C11' H12' 106.2 . .
C11 C12 H21 109.5 . .
C11 C12 H22 109.5 . .
H21 C12 H22 109.5 . .
C11 C12 H23 109.5 . .
H21 C12 H23 109.5 . .
H22 C12 H23 109.5 . .
C11' C12 H21' 109.5 . .
C11' C12 H22' 109.5 . .
H21' C12 H22' 109.5 . .
C11' C12 H23' 109.5 . .
H21' C12 H23' 109.5 . .
H22' C12 H23' 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N1 2.336(4) 3_565
Ag N1 2.337(4) 2_665
Ag N1 2.337(4) .
Ag Cl 2.657(2) .
N1 C6 1.346(7) .
N1 C2 1.352(7) .
C2 N3 1.331(7) .
C2 H2 0.9500 .
N3 C4 1.351(7) .
C4 N9 1.371(7) .
C4 C5 1.395(8) .
C5 C6 1.414(7) .
C5 C7 1.429(7) .
C6 N6 1.347(7) .
N6 H61 0.8800 .
N6 H62 0.8800 .
C7 C8 1.349(8) .
C7 H7 0.9500 .
C8 N9 1.383(7) .
C8 H8 0.9500 .
N9 C10 1.457(8) .
C10 C11' 1.46(2) .
C10 C11 1.526(11) .
C10 H01 0.9900 .
C10 H02 0.9900 .
C10 H01' 0.9900 .
C10 H02' 0.9900 .
C11 C12 1.432(13) .
C11 H11 0.9900 .
C11 H12 0.9900 .
C11' C12 1.36(3) .
C11' H11' 0.9900 .
C11' H12' 0.9900 .
C12 H21 0.9800 .
C12 H22 0.9800 .
C12 H23 0.9800 .
C12 H21' 0.9800 .
C12 H22' 0.9800 .
C12 H23' 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H61 Cl 0.88 2.33 3.192(4) 165.2 . yes