#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:11:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179366 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/63/4326312.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_4326312
loop_
_publ_author_name
'Cheng-Peng Li'
'Jing-Min Wu'
'Miao Du'
_publ_section_title
;
 Inducing Effect of Additive Agents on Coordination Assembly of Silver(I)
 Nitrate with 3,5-Bis(2-pyridyl)-4-amino-1,2,4-triazole: Supramolecular
 Isomerism and Interconversion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9284
_journal_page_last               9289
_journal_paper_doi               10.1021/ic200540c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C12 H10 Ag N7 O3'
_chemical_formula_weight         408.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4816(6)
_cell_length_b                   8.1746(7)
_cell_length_c                   22.8228(18)
_cell_measurement_reflns_used    5209
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.65
_cell_volume                     1395.8(2)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7079
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.784332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2390
_reflns_number_total             2466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200540c_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4326312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.26549(4) 0.84456(3) 0.031806(10) 0.06279(11) Uani 1 1 d .
O1 O 0.5019(5) 0.0557(4) 0.11506(12) 0.0909(10) Uani 1 1 d .
O2 O 0.3976(3) 0.0946(3) 0.20112(11) 0.0599(6) Uani 1 1 d .
O3 O 0.5575(4) -0.1168(3) 0.18439(12) 0.0714(8) Uani 1 1 d .
N1 N 0.1526(3) 0.7421(3) 0.12448(10) 0.0394(5) Uani 1 1 d .
N2 N 0.4442(3) 0.6432(3) 0.06526(10) 0.0378(5) Uani 1 1 d .
N3 N 0.6032(3) 0.5825(3) 0.04543(10) 0.0390(5) Uani 1 1 d .
N4 N 0.5594(3) 0.4915(3) 0.13369(9) 0.0298(5) Uani 1 1 d .
N5 N 0.5966(3) 0.4092(3) 0.18664(10) 0.0427(6) Uani 1 1 d .
H5A H 0.5426 0.3178 0.1849 0.064 Uiso 1 1 d R
H5B H 0.5823 0.4729 0.2157 0.064 Uiso 1 1 d R
N6 N 0.9348(3) 0.4595(3) 0.03189(11) 0.0410(5) Uani 1 1 d .
N7 N 0.4884(4) 0.0098(4) 0.16654(11) 0.0469(6) Uani 1 1 d .
C1 C -0.0052(4) 0.7774(4) 0.14911(14) 0.0460(7) Uani 1 1 d .
H1 H -0.0778 0.8539 0.1306 0.055 Uiso 1 1 calc R
C2 C -0.0662(4) 0.7079(4) 0.19983(14) 0.0471(7) Uani 1 1 d .
H2 H -0.1781 0.7346 0.2147 0.056 Uiso 1 1 calc R
C3 C 0.0413(5) 0.5982(4) 0.22801(15) 0.0513(8) Uani 1 1 d .
H3 H 0.0051 0.5516 0.2633 0.062 Uiso 1 1 calc R
C4 C 0.2053(4) 0.5567(4) 0.20351(13) 0.0475(7) Uani 1 1 d .
H4 H 0.2801 0.4816 0.2218 0.057 Uiso 1 1 calc R
C5 C 0.2544(4) 0.6291(3) 0.15167(10) 0.0316(5) Uani 1 1 d .
C6 C 0.4193(4) 0.5885(3) 0.11834(11) 0.0308(5) Uani 1 1 d .
C7 C 0.6720(3) 0.4915(3) 0.08694(11) 0.0324(6) Uani 1 1 d .
C8 C 0.8460(4) 0.4097(4) 0.07983(11) 0.0342(6) Uani 1 1 d .
C9 C 0.9155(4) 0.2939(4) 0.11710(15) 0.0515(8) Uani 1 1 d .
H9 H 0.8508 0.2593 0.1496 0.062 Uiso 1 1 calc R
C10 C 1.0827(5) 0.2296(5) 0.10568(17) 0.0581(9) Uani 1 1 d .
H10 H 1.1323 0.1515 0.1305 0.070 Uiso 1 1 calc R
C11 C 1.1742(4) 0.2826(4) 0.05730(15) 0.0535(8) Uani 1 1 d .
H11 H 1.2878 0.2428 0.0491 0.064 Uiso 1 1 calc R
C12 C 1.0949(4) 0.3958(4) 0.02118(13) 0.0483(8) Uani 1 1 d .
H12 H 1.1560 0.4293 -0.0122 0.058 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 N2 142.08(9) 4_465 .
N3 Ag1 N1 126.43(8) 4_465 .
N2 Ag1 N1 70.07(8) . .
N3 Ag1 N6 69.19(8) 4_465 4_465
N2 Ag1 N6 111.30(8) . 4_465
N1 Ag1 N6 154.41(8) . 4_465
C1 N1 C5 116.9(3) . .
C1 N1 Ag1 126.8(2) . .
C5 N1 Ag1 116.17(17) . .
C6 N2 N3 107.9(2) . .
C6 N2 Ag1 118.68(18) . .
N3 N2 Ag1 132.03(17) . .
C7 N3 N2 108.0(2) . .
C7 N3 Ag1 120.73(18) . 4_565
N2 N3 Ag1 129.90(17) . 4_565
C7 N4 C6 106.0(2) . .
C7 N4 N5 123.4(2) . .
C6 N4 N5 130.6(2) . .
N4 N5 H5A 106.6 . .
N4 N5 H5B 110.5 . .
H5A N5 H5B 121.0 . .
C12 N6 C8 118.5(3) . .
C12 N6 Ag1 126.8(2) . 4_565
C8 N6 Ag1 114.57(18) . 4_565
O3 N7 O1 122.4(3) . .
O3 N7 O2 119.1(3) . .
O1 N7 O2 118.4(3) . .
N1 C1 C2 124.1(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.3(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.4(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 118.5(3) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 122.8(3) . .
N1 C5 C6 112.7(2) . .
C4 C5 C6 124.5(2) . .
N2 C6 N4 109.2(2) . .
N2 C6 C5 121.1(2) . .
N4 C6 C5 129.6(2) . .
N3 C7 N4 108.9(2) . .
N3 C7 C8 121.7(2) . .
N4 C7 C8 129.4(2) . .
N6 C8 C9 121.7(3) . .
N6 C8 C7 112.9(2) . .
C9 C8 C7 125.4(3) . .
C8 C9 C10 119.2(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 118.9(3) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 118.8(3) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N6 C12 C11 122.9(3) . .
N6 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.222(2) 4_465
Ag1 N2 2.254(2) .
Ag1 N1 2.427(2) .
Ag1 N6 2.507(3) 4_465
O1 N7 1.237(4) .
O2 N7 1.251(3) .
O3 N7 1.227(4) .
N1 C1 1.339(4) .
N1 C5 1.349(3) .
N2 C6 1.305(3) .
N2 N3 1.366(3) .
N3 C7 1.310(3) .
N3 Ag1 2.222(2) 4_565
N4 C7 1.360(3) .
N4 C6 1.360(3) .
N4 N5 1.411(3) .
N5 H5A 0.8502 .
N5 H5B 0.8498 .
N6 C12 1.329(4) .
N6 C8 1.343(4) .
N6 Ag1 2.507(3) 4_565
C1 C2 1.368(5) .
C1 H1 0.9300 .
C2 C3 1.366(5) .
C2 H2 0.9300 .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.373(4) .
C4 H4 0.9300 .
C5 C6 1.487(4) .
C7 C8 1.472(4) .
C8 C9 1.375(4) .
C9 C10 1.381(5) .
C9 H9 0.9300 .
C10 C11 1.370(5) .
C10 H10 0.9300 .
C11 C12 1.374(5) .
C11 H11 0.9300 .
C12 H12 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_4
N3 Ag1 N1 C1 -29.3(3) 4_465 .
N2 Ag1 N1 C1 -170.1(3) . .
N6 Ag1 N1 C1 91.9(3) 4_465 .
N3 Ag1 N1 C5 145.55(18) 4_465 .
N2 Ag1 N1 C5 4.72(19) . .
N6 Ag1 N1 C5 -93.2(3) 4_465 .
N3 Ag1 N2 C6 -133.6(2) 4_465 .
N1 Ag1 N2 C6 -9.4(2) . .
N6 Ag1 N2 C6 143.3(2) 4_465 .
N3 Ag1 N2 N3 61.5(3) 4_465 .
N1 Ag1 N2 N3 -174.3(3) . .
N6 Ag1 N2 N3 -21.6(3) 4_465 .
C6 N2 N3 C7 0.1(3) . .
Ag1 N2 N3 C7 166.2(2) . .
C6 N2 N3 Ag1 -166.31(19) . 4_565
Ag1 N2 N3 Ag1 -0.2(4) . 4_565
C5 N1 C1 C2 1.0(5) . .
Ag1 N1 C1 C2 175.8(2) . .
N1 C1 C2 C3 1.4(5) . .
C1 C2 C3 C4 -2.1(5) . .
C2 C3 C4 C5 0.5(5) . .
C1 N1 C5 C4 -2.7(4) . .
Ag1 N1 C5 C4 -178.1(2) . .
C1 N1 C5 C6 175.2(2) . .
Ag1 N1 C5 C6 -0.2(3) . .
C3 C4 C5 N1 2.0(5) . .
C3 C4 C5 C6 -175.6(3) . .
N3 N2 C6 N4 -0.4(3) . .
Ag1 N2 C6 N4 -168.65(16) . .
N3 N2 C6 C5 -178.2(2) . .
Ag1 N2 C6 C5 13.5(3) . .
C7 N4 C6 N2 0.5(3) . .
N5 N4 C6 N2 177.8(3) . .
C7 N4 C6 C5 178.1(3) . .
N5 N4 C6 C5 -4.6(5) . .
N1 C5 C6 N2 -8.5(4) . .
C4 C5 C6 N2 169.3(3) . .
N1 C5 C6 N4 174.2(3) . .
C4 C5 C6 N4 -8.0(4) . .
N2 N3 C7 N4 0.2(3) . .
Ag1 N3 C7 N4 168.12(17) 4_565 .
N2 N3 C7 C8 -179.0(2) . .
Ag1 N3 C7 C8 -11.0(3) 4_565 .
C6 N4 C7 N3 -0.4(3) . .
N5 N4 C7 N3 -178.0(2) . .
C6 N4 C7 C8 178.6(3) . .
N5 N4 C7 C8 1.1(4) . .
C12 N6 C8 C9 -0.9(4) . .
Ag1 N6 C8 C9 175.5(2) 4_565 .
C12 N6 C8 C7 179.2(2) . .
Ag1 N6 C8 C7 -4.4(3) 4_565 .
N3 C7 C8 N6 10.0(4) . .
N4 C7 C8 N6 -168.9(3) . .
N3 C7 C8 C9 -169.9(3) . .
N4 C7 C8 C9 11.2(5) . .
N6 C8 C9 C10 1.4(5) . .
C7 C8 C9 C10 -178.7(3) . .
C8 C9 C10 C11 -0.3(6) . .
C9 C10 C11 C12 -1.2(5) . .
C8 N6 C12 C11 -0.7(5) . .
Ag1 N6 C12 C11 -176.7(2) 4_565 .
C10 C11 C12 N6 1.8(5) . .
