#------------------------------------------------------------------------------
#$Date: 2022-02-22 01:35:25 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244458.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_7244458
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Krautscheid, Harald'
'Rusanov, Eduard B.'
'Karbowiak, Miroslaw'
'Domasevitch, Kostiantyn V.'
_publ_section_title
;
 1,2,4-Triazolyl-4-acetate: a ditopic ligand combining soft and hard donor
 sites in homometallic (AgI) and heterometallic (AgI/UVI) coordination
 polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01549D
_journal_year                    2022
_chemical_formula_moiety         'C16 H16 Ag4 N12 O8, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Ag4 N12 O10'
_chemical_formula_weight         971.92
_chemical_name_systematic
'poly[[tetrakis[2-(1,2,4-triazol-4-yl)acetato)]tetrasilver(I)] dihydrate]]'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                78.290(2)
_cell_angle_beta                 81.497(3)
_cell_angle_gamma                71.575(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2514(2)
_cell_length_b                   7.4533(3)
_cell_length_c                   12.9171(4)
_cell_measurement_reflns_used    11151
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.326
_cell_measurement_theta_min      2.921
_cell_volume                     645.92(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  0.7210
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0232
_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)+(0.0211P)²+0.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2714
_reflns_number_total             3202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01549d2.cif
_cod_data_source_block           1
_cod_database_code               7244458
_shelx_shelxl_version_number     2014/7
_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   0.552
_shelx_estimated_absorpt_t_max   0.594
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
Ag1 Ag 0.09930(3) 0.23174(3) 0.20130(2) 0.03709(7) Uani 1 1 d . . . . .
Ag2 Ag 0.32916(3) 0.44213(3) -0.03688(2) 0.03027(7) Uani 1 1 d . . . . .
O1 O 1.1723(2) -0.4234(3) 0.12048(15) 0.0347(4) Uani 1 1 d . . . . .
O2 O 0.9497(3) -0.2654(3) 0.00794(14) 0.0334(4) Uani 1 1 d . . . . .
O3 O -0.7268(4) 0.1399(4) 0.39957(19) 0.0694(9) Uani 1 1 d . . . . .
O4 O -0.8139(4) 0.1899(4) 0.56633(18) 0.0605(7) Uani 1 1 d . . . . .
N1 N 0.4035(3) 0.0998(3) 0.15747(17) 0.0316(5) Uani 1 1 d . . . . .
N2 N 0.4956(3) 0.1741(3) 0.06562(16) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.7136(3) -0.0566(3) 0.15346(16) 0.0244(4) Uani 1 1 d . . . . .
N4 N -0.2024(3) 0.3106(3) 0.26272(17) 0.0301(5) Uani 1 1 d . . . . .
N5 N -0.3541(3) 0.4323(3) 0.20679(16) 0.0269(4) Uani 1 1 d . . . . .
N6 N -0.4673(3) 0.3530(3) 0.36978(16) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.5370(4) -0.0375(4) 0.2084(2) 0.0353(6) Uani 1 1 d . . . . .
H1 H 0.5136 -0.1115 0.2732 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6796(3) 0.0770(3) 0.0658(2) 0.0267(5) Uani 1 1 d . . . . .
H2 H 0.7751 0.0975 0.0122 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9008(3) -0.1928(4) 0.1837(2) 0.0289(6) Uani 1 1 d . . . . .
H3A H 0.8770 -0.2834 0.2457 0.035 Uiso 1 1 calc R U . . .
H3B H 0.9799 -0.1234 0.2030 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0144(3) -0.3035(3) 0.09508(19) 0.0229(5) Uani 1 1 d . . . . .
C5 C -0.2745(4) 0.2657(4) 0.3595(2) 0.0339(6) Uani 1 1 d . . . . .
H5 H -0.2026 0.1846 0.4138 0.041 Uiso 1 1 calc R U . . .
C6 C -0.5111(3) 0.4543(4) 0.2734(2) 0.0299(6) Uani 1 1 d . . . . .
H6 H -0.6355 0.5294 0.2564 0.036 Uiso 1 1 calc R U . . .
C7 C -0.5998(4) 0.3445(4) 0.4675(2) 0.0305(6) Uani 1 1 d . . . . .
H7A H -0.6857 0.4729 0.4718 0.037 Uiso 1 1 calc R U . . .
H7B H -0.5224 0.3046 0.5278 0.037 Uiso 1 1 calc R U . . .
C8 C -0.7243(4) 0.2115(4) 0.4771(2) 0.0351(6) Uani 1 1 d . . . . .
O1W O 0.1898(3) 0.8219(3) 0.37772(19) 0.0541(6) Uani 1 1 d . . . . .
H1W H 0.0842 0.7964 0.4031 0.081 Uiso 1 1 d R U . . .
H2W H 0.1849 0.9289 0.3932 0.081 Uiso 1 1 d 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'
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'
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
_geom_angle_publ_flag
N4 Ag1 N1 169.04(9) . . ?
N4 Ag1 O1 104.33(7) . 1_465 ?
N1 Ag1 O1 86.27(7) . 1_465 ?
N4 Ag1 O3 98.41(7) . 1_655 ?
N1 Ag1 O3 76.66(8) . 1_655 ?
O1 Ag1 O3 99.93(6) 1_465 1_655 ?
N5 Ag2 N2 135.16(7) 2_565 . ?
N5 Ag2 O1 132.99(7) 2_565 1_465 ?
N2 Ag2 O1 89.98(7) . 1_465 ?
N5 Ag2 O2 107.33(7) 2_565 2_655 ?
N2 Ag2 O2 84.09(7) . 2_655 ?
O1 Ag2 O2 86.16(6) 1_465 2_655 ?
N5 Ag2 Ag2 98.45(5) 2_565 2_665 ?
N2 Ag2 Ag2 75.54(5) . 2_665 ?
O1 Ag2 Ag2 78.10(4) 1_465 2_665 ?
O2 Ag2 Ag2 154.08(4) 2_655 2_665 ?
C4 O1 Ag2 106.53(16) . 1_645 ?
C1 N1 N2 107.2(2) . . ?
C1 N1 Ag1 131.81(18) . . ?
N2 N1 Ag1 120.62(15) . . ?
C2 N2 N1 106.5(2) . . ?
C2 N2 Ag2 133.22(17) . . ?
N1 N2 Ag2 119.62(14) . . ?
C2 N3 C1 104.7(2) . . ?
C2 N3 C3 127.9(2) . . ?
C1 N3 C3 127.4(2) . . ?
C5 N4 N5 107.33(19) . . ?
C5 N4 Ag1 127.44(17) . . ?
N5 N4 Ag1 125.05(15) . . ?
C6 N5 N4 106.5(2) . . ?
C6 N5 Ag2 128.10(17) . 2_565 ?
N4 N5 Ag2 125.35(15) . 2_565 ?
C5 N6 C6 105.4(2) . . ?
C5 N6 C7 126.9(2) . . ?
C6 N6 C7 127.7(2) . . ?
N1 C1 N3 110.4(2) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
N2 C2 N3 111.2(2) . . ?
N2 C2 H2 124.4 . . ?
N3 C2 H2 124.4 . . ?
N3 C3 C4 113.1(2) . . ?
N3 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N3 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O2 C4 O1 126.6(2) . . ?
O2 C4 C3 119.6(2) . . ?
O1 C4 C3 113.8(2) . . ?
N4 C5 N6 110.3(2) . . ?
N4 C5 H5 124.8 . . ?
N6 C5 H5 124.8 . . ?
N5 C6 N6 110.4(2) . . ?
N5 C6 H6 124.8 . . ?
N6 C6 H6 124.8 . . ?
N6 C7 C8 115.6(2) . . ?
N6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N6 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
O3 C8 O4 128.1(3) . . ?
O3 C8 C7 118.8(2) . . ?
O4 C8 C7 113.1(2) . . ?
H1W O1W H2W 108.4 . . ?
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
Ag1 N4 2.150(2) . ?
Ag1 N1 2.154(2) . ?
Ag1 O1 2.754(2) 1_465 ?
Ag1 O3 2.884(3) 1_655 ?
Ag2 N5 2.209(2) 2_565 ?
Ag2 N2 2.253(2) . ?
Ag2 O1 2.4191(18) 1_465 ?
Ag2 O2 2.6877(19) 2_655 ?
Ag2 Ag2 3.1897(4) 2_665 ?
O1 C4 1.250(3) . ?
O2 C4 1.229(3) . ?
O3 C8 1.231(3) . ?
O4 C8 1.243(3) . ?
N1 C1 1.306(3) . ?
N1 N2 1.376(3) . ?
N2 C2 1.301(3) . ?
N3 C2 1.343(3) . ?
N3 C1 1.349(3) . ?
N3 C3 1.466(3) . ?
N4 C5 1.302(3) . ?
N4 N5 1.376(3) . ?
N5 C6 1.309(3) . ?
N6 C5 1.342(3) . ?
N6 C6 1.343(3) . ?
N6 C7 1.472(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.515(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O1W H1W 0.8500 . ?
O1W H2W 0.8500 . ?
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
O1W H1W O4 0.85 1.92 2.739(3) 163 2_466 yes
O1W H2W O3 0.85 1.90 2.700(3) 157 1_665 yes
C1 H1 O3 0.93 2.75 3.136(3) 106 1_655 yes
C1 H1 O1W 0.93 2.67 3.366(3) 133 1_545 yes
C2 H2 O1 0.93 2.77 3.475(3) 133 2_755 yes
C2 H2 O2 0.93 2.63 3.345(3) 134 2_755 yes
C3 H3A O4 0.97 2.60 3.200(3) 120 2_556 yes
C3 H3B O1W 0.97 2.80 3.535(3) 133 1_645 yes
C5 H5 O1W 0.93 2.70 3.434(4) 136 2_566 yes
C5 H5 O4 0.93 2.72 3.216(4) 115 2_456 yes
C6 H6 O1W 0.93 2.80 3.302(3) 115 1_455 yes
C6 H6 O1 0.93 2.30 3.048(3) 137 1_365 yes
C7 H7A O1W 0.97 2.57 3.427(4) 147 1_455 yes
C7 H7B O1W 0.97 2.68 3.577(4) 155 2_566 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 0.3(3) . . . . ?
Ag1 N1 N2 C2 173.99(17) . . . . ?
C1 N1 N2 Ag2 -171.60(18) . . . . ?
Ag1 N1 N2 Ag2 2.1(3) . . . . ?
C5 N4 N5 C6 -0.1(3) . . . . ?
Ag1 N4 N5 C6 -175.63(18) . . . . ?
C5 N4 N5 Ag2 -179.20(18) . . . 2_565 ?
Ag1 N4 N5 Ag2 5.3(3) . . . 2_565 ?
N2 N1 C1 N3 -0.1(3) . . . . ?
Ag1 N1 C1 N3 -172.79(18) . . . . ?
C2 N3 C1 N1 -0.2(3) . . . . ?
C3 N3 C1 N1 179.5(2) . . . . ?
N1 N2 C2 N3 -0.4(3) . . . . ?
Ag2 N2 C2 N3 169.92(16) . . . . ?
C1 N3 C2 N2 0.4(3) . . . . ?
C3 N3 C2 N2 -179.3(2) . . . . ?
C2 N3 C3 C4 -50.4(3) . . . . ?
C1 N3 C3 C4 130.0(3) . . . . ?
Ag2 O1 C4 O2 1.7(3) 1_645 . . . ?
Ag2 O1 C4 C3 -175.94(17) 1_645 . . . ?
N3 C3 C4 O2 3.7(4) . . . . ?
N3 C3 C4 O1 -178.4(2) . . . . ?
N5 N4 C5 N6 -0.2(3) . . . . ?
Ag1 N4 C5 N6 175.25(17) . . . . ?
C6 N6 C5 N4 0.3(3) . . . . ?
C7 N6 C5 N4 -177.6(2) . . . . ?
N4 N5 C6 N6 0.3(3) . . . . ?
Ag2 N5 C6 N6 179.37(16) 2_565 . . . ?
C5 N6 C6 N5 -0.4(3) . . . . ?
C7 N6 C6 N5 177.5(2) . . . . ?
C5 N6 C7 C8 -101.9(3) . . . . ?
C6 N6 C7 C8 80.6(3) . . . . ?
N6 C7 C8 O3 -9.2(4) . . . . ?
N6 C7 C8 O4 171.0(3) . . . . ?
