#------------------------------------------------------------------------------
#$Date: 2025-09-03 20:13:25 +0200 (Wed 03 de Sep de 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
'López-Chamorro, Carmen'
'Pérez-Romero, Antonio'
'Domínguez-Martín, Alicia'
'Javornik, Uroš'
'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       'φ and ω 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/[σ²(Fo²)+(0.0300P)²+2.0000P] where P=(Fo²+2Fc²)/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 > 2σ(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_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
