#------------------------------------------------------------------------------
#$Date: 2023-01-28 10:47:42 +0200 (Sat, 28 Jan 2023) $
#$Revision: 280653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106612.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_8106612
loop_
_publ_author_name
'Sun, Chuan-Bo'
'Fu, Ai-Yun'
'Jin, Jun-Cheng'
'Zhang, Yue-Hua'
_publ_section_title
;
 The crystal structure of
 (4-(1H-1,2,4-triazol-1-yl)benzoato-\kN)-[4-(1H-1,2,4-triazol-1-yl)benzoic
 acid-\kN]silver(I), C18H13AgN6O4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               592
_journal_paper_doi               10.1515/ncrs-2016-0356
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C18 H13 Ag N6 O4'
_chemical_formula_weight         485.21
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.810(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9022(12)
_cell_length_b                   8.9088(8)
_cell_length_c                   15.3383(14)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.237
_cell_measurement_theta_min      2.775
_cell_volume                     1687.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4780
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.6573
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²+3.4278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                1411
_reflns_number_total             1502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0356_suppl.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8106612
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.38370(4) 1.2500 0.04350(13) Uani 1 2 d S . .
N1 N 0.08909(15) 0.3523(2) 1.00326(13) 0.0247(4) Uani 1 1 d . . .
N2 N 0.00200(17) 0.2569(3) 0.98336(14) 0.0362(5) Uani 1 1 d . . .
N3 N 0.02957(16) 0.3574(2) 1.12215(13) 0.0294(5) Uani 1 1 d . . .
O1 O 0.43393(13) 0.4916(2) 0.79315(11) 0.0347(4) Uani 1 1 d . . .
H1 H 0.4691 0.4947 0.7564 0.052 Uiso 0.50 1 calc PR . .
O2 O 0.31279(15) 0.3765(2) 0.67872(12) 0.0405(5) Uani 1 1 d . . .
C1 C 0.34256(18) 0.4275(3) 0.75632(15) 0.0258(5) Uani 1 1 d . . .
C2 C 0.27129(18) 0.4156(3) 0.81891(15) 0.0241(5) Uani 1 1 d . . .
C3 C 0.18038(19) 0.3241(3) 0.79601(15) 0.0281(5) Uani 1 1 d . . .
H3 H 0.1599 0.2768 0.7396 0.034 Uiso 1 1 calc R . .
C4 C 0.11938(18) 0.3023(3) 0.85660(15) 0.0279(5) Uani 1 1 d . . .
H4 H 0.0589 0.2401 0.8413 0.033 Uiso 1 1 calc R . .
C5 C 0.15039(17) 0.3749(2) 0.93982(15) 0.0233(5) Uani 1 1 d . . .
C6 C 0.2392(2) 0.4691(3) 0.96308(16) 0.0327(6) Uani 1 1 d . . .
H6 H 0.2582 0.5193 1.0186 0.039 Uiso 1 1 calc R . .
C7 C 0.2997(2) 0.4877(3) 0.90217(16) 0.0321(6) Uani 1 1 d . . .
H7 H 0.3603 0.5496 0.9177 0.039 Uiso 1 1 calc R . .
C8 C -0.0297(2) 0.2643(3) 1.05683(17) 0.0353(6) Uani 1 1 d . . .
H8 H -0.0884 0.2099 1.0637 0.042 Uiso 1 1 calc R . .
C9 C 0.10400(18) 0.4105(3) 1.08599(15) 0.0256(5) Uani 1 1 d . . .
H9 H 0.1583 0.4781 1.1141 0.031 Uiso 1 1 calc R . .
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
N3 Ag1 N3 167.27(11) 2_557 .
C9 N1 N2 109.67(18) . .
C9 N1 C5 129.44(19) . .
N2 N1 C5 120.88(18) . .
C8 N2 N1 102.59(19) . .
C9 N3 C8 103.39(19) . .
C9 N3 Ag1 133.92(17) . .
C8 N3 Ag1 122.60(15) . .
C1 O1 H1 109.5 . .
O2 C1 O1 125.5(2) . .
O2 C1 C2 120.8(2) . .
O1 C1 C2 113.7(2) . .
C7 C2 C3 119.1(2) . .
C7 C2 C1 120.4(2) . .
C3 C2 C1 120.4(2) . .
C2 C3 C4 120.8(2) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 118.8(2) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C6 C5 C4 121.3(2) . .
C6 C5 N1 119.3(2) . .
C4 C5 N1 119.4(2) . .
C5 C6 C7 118.9(2) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C2 C7 C6 121.1(2) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
N2 C8 N3 114.7(2) . .
N2 C8 H8 122.7 . .
N3 C8 H8 122.7 . .
N3 C9 N1 109.7(2) . .
N3 C9 H9 125.2 . .
N1 C9 H9 125.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.1164(19) 2_557
Ag1 N3 2.1164(19) .
N1 C9 1.332(3) .
N1 N2 1.371(3) .
N1 C5 1.435(3) .
N2 C8 1.307(3) .
N3 C9 1.327(3) .
N3 C8 1.354(3) .
O1 C1 1.284(3) .
O1 H1 0.8200 .
O2 C1 1.228(3) .
C1 C2 1.513(3) .
C2 C7 1.381(3) .
C2 C3 1.387(3) .
C3 C4 1.394(3) .
C3 H3 0.9300 .
C4 C5 1.383(3) .
C4 H4 0.9300 .
C5 C6 1.381(3) .
C6 C7 1.390(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
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
C9 N1 N2 C8 -0.2(3) . . . .
C5 N1 N2 C8 178.7(2) . . . .
N3 Ag1 N3 C9 -127.3(2) 2_557 . . .
N3 Ag1 N3 C8 48.69(19) 2_557 . . .
O2 C1 C2 C7 -172.7(2) . . . .
O1 C1 C2 C7 8.5(3) . . . .
O2 C1 C2 C3 11.5(3) . . . .
O1 C1 C2 C3 -167.2(2) . . . .
C7 C2 C3 C4 -1.3(4) . . . .
C1 C2 C3 C4 174.5(2) . . . .
C2 C3 C4 C5 0.7(4) . . . .
C3 C4 C5 C6 0.8(4) . . . .
C3 C4 C5 N1 -179.3(2) . . . .
C9 N1 C5 C6 0.1(4) . . . .
N2 N1 C5 C6 -178.5(2) . . . .
C9 N1 C5 C4 -179.8(2) . . . .
N2 N1 C5 C4 1.6(3) . . . .
C4 C5 C6 C7 -1.6(4) . . . .
N1 C5 C6 C7 178.5(2) . . . .
C3 C2 C7 C6 0.4(4) . . . .
C1 C2 C7 C6 -175.4(2) . . . .
C5 C6 C7 C2 1.0(4) . . . .
N1 N2 C8 N3 0.4(3) . . . .
C9 N3 C8 N2 -0.4(3) . . . .
Ag1 N3 C8 N2 -177.44(18) . . . .
C8 N3 C9 N1 0.3(3) . . . .
Ag1 N3 C9 N1 176.81(16) . . . .
N2 N1 C9 N3 -0.1(3) . . . .
C5 N1 C9 N3 -178.8(2) . . . .
