#------------------------------------------------------------------------------
#$Date: 2023-02-02 10:16:53 +0200 (Thu, 02 Feb 2023) $
#$Revision: 280746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106656.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_8106656
loop_
_publ_author_name
'Jin, Jun-Cheng'
'Fu, Ai-Yun'
'Sun, Chuan-Bo'
'Zhang, Yue-Hua'
_publ_section_title
;
 The crystal structure of
 amine-(4-(1H-1,2,4-triazol-1-yl)benzoato-\kN)silver(I) dihydrate,
 C9H13AgN4O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              725
_journal_page_last               726
_journal_paper_doi               10.1515/ncrs-2016-0370
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C9 H13 Ag N4 O4'
_chemical_formula_weight         349.10
_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                 119.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.123(3)
_cell_length_b                   7.0409(7)
_cell_length_c                   14.1954(15)
_cell_measurement_reflns_used    6280
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.216
_cell_measurement_theta_min      2.87
_cell_volume                     2446.7(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6809
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.5285
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00356(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+2.5228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2059
_reflns_number_total             2162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0370_suppl.cif
_cod_data_source_block           2
_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_cell_volume        2446.8(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8106656
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 0.678450(7) 0.98414(3) 0.574758(15) 0.04372(11) Uani 1 1 d . . .
N1 N 0.51628(6) 0.7931(2) 0.46418(12) 0.0275(3) Uani 1 1 d . . .
N2 N 0.51053(7) 0.8321(3) 0.36477(14) 0.0386(4) Uani 1 1 d . . .
N3 N 0.59629(6) 0.8859(2) 0.49576(14) 0.0312(4) Uani 1 1 d . . .
N4 N 0.75492(7) 1.1243(3) 0.66580(16) 0.0442(4) Uani 1 1 d . . .
H4A H 0.7502 1.2491 0.6554 0.066 Uiso 1 1 calc R . .
H4B H 0.7780 1.0839 0.6443 0.066 Uiso 1 1 calc R . .
H4C H 0.7685 1.0985 0.7358 0.066 Uiso 1 1 calc R . .
O1 O 0.29277(7) 0.4563(2) 0.40628(14) 0.0468(4) Uani 1 1 d . . .
O2 O 0.33745(7) 0.4960(2) 0.58475(14) 0.0436(4) Uani 1 1 d . . .
O3 O 0.19373(7) 0.3757(3) 0.39389(18) 0.0646(5) Uani 1 1 d . . .
H3C H 0.2250 0.3861 0.3989 0.078 Uiso 1 1 d R . .
H3D H 0.1881 0.2594 0.4013 0.078 Uiso 1 1 d R . .
O4 O 0.12189(7) 0.6704(3) 0.28560(13) 0.0540(4) Uani 1 1 d . . .
H4D H 0.1438 0.5798 0.3185 0.065 Uiso 1 1 d R . .
H4E H 0.1339 0.7701 0.3240 0.065 Uiso 1 1 d R . .
C1 C 0.33349(9) 0.5063(2) 0.4930(2) 0.0336(5) Uani 1 1 d . . .
C2 C 0.38212(8) 0.5850(3) 0.48647(16) 0.0299(4) Uani 1 1 d . . .
C3 C 0.37737(8) 0.6286(3) 0.38699(17) 0.0357(4) Uani 1 1 d . . .
H3 H 0.3440 0.6113 0.3244 0.043 Uiso 1 1 calc R . .
C4 C 0.42139(8) 0.6973(3) 0.37902(16) 0.0349(4) Uani 1 1 d . . .
H4 H 0.4177 0.7258 0.3118 0.042 Uiso 1 1 calc R . .
C5 C 0.47084(7) 0.7229(2) 0.47238(15) 0.0274(4) Uani 1 1 d . . .
C6 C 0.47678(8) 0.6803(3) 0.57294(16) 0.0316(4) Uani 1 1 d . . .
H6 H 0.5102 0.6977 0.6355 0.038 Uiso 1 1 calc R . .
C7 C 0.43213(8) 0.6114(3) 0.57891(16) 0.0321(4) Uani 1 1 d . . .
H7 H 0.4358 0.5823 0.6461 0.038 Uiso 1 1 calc R . .
C8 C 0.55971(8) 0.8874(3) 0.38858(17) 0.0365(5) Uani 1 1 d . . .
H8 H 0.5687 0.9244 0.3364 0.044 Uiso 1 1 calc R . .
C9 C 0.56764(8) 0.8254(3) 0.54098(16) 0.0296(4) Uani 1 1 d . . .
H9 H 0.5812 0.8082 0.6148 0.036 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 N4 168.93(7) . .
C9 N1 N2 109.88(15) . .
C9 N1 C5 130.21(16) . .
N2 N1 C5 119.88(15) . .
C8 N2 N1 102.70(16) . .
C9 N3 C8 103.89(16) . .
C9 N3 Ag1 127.70(14) . .
C8 N3 Ag1 128.14(13) . .
Ag1 N4 H4A 109.5 . .
Ag1 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
Ag1 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
H3C O3 H3D 108.6 . .
H4D O4 H4E 108.4 . .
O1 C1 O2 125.2(2) . .
O1 C1 C2 117.3(2) . .
O2 C1 C2 117.5(2) . .
C7 C2 C3 118.65(17) . .
C7 C2 C1 121.05(18) . .
C3 C2 C1 120.29(19) . .
C4 C3 C2 121.26(19) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.05(18) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 120.93(17) . .
C4 C5 N1 119.06(16) . .
C6 C5 N1 120.01(17) . .
C5 C6 C7 119.00(18) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C2 C7 C6 121.11(18) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
N2 C8 N3 114.17(17) . .
N2 C8 H8 122.9 . .
N3 C8 H8 122.9 . .
N3 C9 N1 109.36(17) . .
N3 C9 H9 125.3 . .
N1 C9 H9 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.1268(16) .
Ag1 N4 2.1291(18) .
N1 C9 1.333(2) .
N1 N2 1.367(2) .
N1 C5 1.427(2) .
N2 C8 1.311(3) .
N3 C9 1.324(2) .
N3 C8 1.354(3) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
O1 C1 1.250(3) .
O2 C1 1.254(3) .
O3 H3C 0.8498 .
O3 H3D 0.8500 .
O4 H4D 0.8499 .
O4 H4E 0.8499 .
C1 C2 1.520(3) .
C2 C7 1.385(3) .
C2 C3 1.386(3) .
C3 C4 1.385(3) .
C3 H3 0.9300 .
C4 C5 1.381(3) .
C4 H4 0.9300 .
C5 C6 1.386(3) .
C6 C7 1.387(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 -0.3(2) . . . .
C5 N1 N2 C8 -178.48(17) . . . .
N4 Ag1 N3 C9 -62.0(4) . . . .
N4 Ag1 N3 C8 111.1(4) . . . .
O1 C1 C2 C7 -168.16(19) . . . .
O2 C1 C2 C7 11.6(3) . . . .
O1 C1 C2 C3 10.6(3) . . . .
O2 C1 C2 C3 -169.65(18) . . . .
C7 C2 C3 C4 -0.1(3) . . . .
C1 C2 C3 C4 -178.84(18) . . . .
C2 C3 C4 C5 -0.1(3) . . . .
C3 C4 C5 C6 0.2(3) . . . .
C3 C4 C5 N1 179.80(18) . . . .
C9 N1 C5 C4 -178.43(19) . . . .
N2 N1 C5 C4 -0.7(3) . . . .
C9 N1 C5 C6 1.2(3) . . . .
N2 N1 C5 C6 178.95(17) . . . .
C4 C5 C6 C7 -0.1(3) . . . .
N1 C5 C6 C7 -179.70(17) . . . .
C3 C2 C7 C6 0.2(3) . . . .
C1 C2 C7 C6 178.93(18) . . . .
C5 C6 C7 C2 -0.1(3) . . . .
N1 N2 C8 N3 0.2(2) . . . .
C9 N3 C8 N2 0.0(2) . . . .
Ag1 N3 C8 N2 -174.41(14) . . . .
C8 N3 C9 N1 -0.2(2) . . . .
Ag1 N3 C9 N1 174.24(12) . . . .
N2 N1 C9 N3 0.3(2) . . . .
C5 N1 C9 N3 178.27(17) . . . .
