#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/02/7220209.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_7220209
loop_
_publ_author_name
'Wang, You You'
'Jin, Qing'
'Liu, Shi Xin'
'Guo, Chao'
'Liu, Yuan Yuan'
'Ding, Bin'
'Wu, Xiang Xia'
'Li, Yan'
'Zhu, Zhao Zhou'
_publ_section_title
;
 A series of two-dimensional microporous triazole-functionalized
 metal--organic frameworks with the new multi-dentate ligand
 1-(4-aminobenzyl)-1,2,4-triazole: single-crystal-to-single-crystal
 transformation, structural diversity and luminescent sensing
;
_journal_issue                   44
_journal_name_full               'RSC Adv.'
_journal_page_first              35238
_journal_paper_doi               10.1039/C5RA04381F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C9 H10 Ag Cl N4 O4'
_chemical_formula_weight         381.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-30 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                78.8140(10)
_cell_angle_beta                 79.9040(10)
_cell_angle_gamma                85.3680(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6128(5)
_cell_length_b                   10.5970(6)
_cell_length_c                   12.3183(7)
_cell_measurement_reflns_used    3939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.35
_cell_volume                     1210.51(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7070
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7901
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0282
_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)+(0.0263P)²+2.2883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3798
_reflns_number_total             4247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04381f2.cif
_cod_data_source_block           n140618a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220209
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.04607(3) 0.93197(3) 0.30677(2) 0.01590(8) Uani 1 1 d .
Ag2 Ag 1.0000 0.5000 0.0000 0.01813(10) Uani 1 2 d S
Ag3 Ag -0.5000 0.5000 0.5000 0.02197(11) Uani 1 2 d S
Cl1 Cl 0.84706(9) 0.71282(9) 0.49046(7) 0.0217(2) Uani 1 1 d .
Cl2 Cl 0.22254(8) 0.20109(8) -0.00014(7) 0.01313(17) Uani 1 1 d .
O1 O 0.8171(7) 0.8304(6) 0.4291(8) 0.200(5) Uani 1 1 d .
O2 O 0.7184(4) 0.6533(4) 0.5326(3) 0.0624(12) Uani 1 1 d .
O3 O 0.9248(4) 0.7216(5) 0.5756(3) 0.0719(14) Uani 1 1 d .
O4 O 0.9318(4) 0.6533(8) 0.4145(5) 0.159(4) Uani 1 1 d .
O5 O 0.2384(3) 0.3013(3) 0.0593(3) 0.0352(7) Uani 1 1 d .
O6 O 0.2436(3) 0.2490(3) -0.1186(2) 0.0251(6) Uani 1 1 d .
O7 O 0.3213(3) 0.0951(3) 0.0269(2) 0.0251(6) Uani 1 1 d .
O8 O 0.0807(3) 0.1557(3) 0.0342(2) 0.0316(7) Uani 1 1 d .
N1 N 0.6049(3) 0.4155(3) 0.1966(2) 0.0124(6) Uani 1 1 d .
N2 N 0.6586(3) 0.4493(3) 0.2820(2) 0.0144(6) Uani 1 1 d .
N3 N 0.8275(3) 0.4432(3) 0.1321(2) 0.0146(6) Uani 1 1 d .
N4 N 0.1118(3) 0.8634(3) 0.1271(2) 0.0165(6) Uani 1 1 d .
H4A H 0.0315 0.8497 0.1007 0.020 Uiso 1 1 calc R
H4B H 0.1597 0.9271 0.0762 0.020 Uiso 1 1 calc R
N5 N -0.6377(3) 0.8761(3) 0.3466(2) 0.0104(6) Uani 1 1 d .
N6 N -0.7661(3) 0.8214(3) 0.3706(2) 0.0127(6) Uani 1 1 d .
N7 N -0.5959(3) 0.6737(3) 0.4157(2) 0.0125(6) Uani 1 1 d .
N8 N -0.0560(3) 1.1337(3) 0.2758(2) 0.0138(6) Uani 1 1 d .
H8A H -0.0457 1.1773 0.3313 0.017 Uiso 1 1 calc R
H8B H -0.0156 1.1793 0.2077 0.017 Uiso 1 1 calc R
C1 C 0.7917(4) 0.4649(3) 0.2387(3) 0.0163(7) Uani 1 1 d .
H1 H 0.8580 0.4895 0.2786 0.020 Uiso 1 1 calc R
C2 C 0.7063(3) 0.4131(3) 0.1087(3) 0.0136(7) Uani 1 1 d .
H2 H 0.6938 0.3929 0.0392 0.016 Uiso 1 1 calc R
C3 C 0.4545(3) 0.3967(3) 0.2057(3) 0.0162(7) Uani 1 1 d .
H3A H 0.4186 0.3517 0.2825 0.019 Uiso 1 1 calc R
H3B H 0.4418 0.3406 0.1529 0.019 Uiso 1 1 calc R
C4 C 0.3679(3) 0.5210(3) 0.1808(3) 0.0117(7) Uani 1 1 d .
C5 C 0.2210(3) 0.5179(3) 0.2009(3) 0.0137(7) Uani 1 1 d .
H5 H 0.1774 0.4382 0.2296 0.016 Uiso 1 1 calc R
C6 C 0.1375(3) 0.6302(3) 0.1792(3) 0.0141(7) Uani 1 1 d .
H6 H 0.0374 0.6264 0.1926 0.017 Uiso 1 1 calc R
C7 C 0.1986(4) 0.7484(3) 0.1381(3) 0.0140(7) Uani 1 1 d .
C8 C 0.3462(4) 0.7520(3) 0.1166(3) 0.0138(7) Uani 1 1 d .
H8 H 0.3899 0.8314 0.0869 0.017 Uiso 1 1 calc R
C9 C 0.4284(3) 0.6395(3) 0.1387(3) 0.0138(7) Uani 1 1 d .
H9 H 0.5285 0.6431 0.1247 0.017 Uiso 1 1 calc R
C10 C -0.7356(3) 0.6995(3) 0.4112(3) 0.0123(7) Uani 1 1 d .
H10 H -0.8046 0.6362 0.4349 0.015 Uiso 1 1 calc R
C11 C -0.5377(3) 0.7860(3) 0.3730(3) 0.0127(7) Uani 1 1 d .
H11 H -0.4395 0.8000 0.3628 0.015 Uiso 1 1 calc R
C12 C -0.6295(3) 1.0145(3) 0.2982(3) 0.0155(7) Uani 1 1 d .
H12A H -0.6951 1.0648 0.3469 0.019 Uiso 1 1 calc R
H12B H -0.6590 1.0311 0.2235 0.019 Uiso 1 1 calc R
C13 C -0.4817(3) 1.0572(3) 0.2871(3) 0.0123(7) Uani 1 1 d .
C14 C -0.4407(4) 1.1044(3) 0.3740(3) 0.0136(7) Uani 1 1 d .
H14 H -0.5089 1.1167 0.4374 0.016 Uiso 1 1 calc R
C15 C -0.3018(4) 1.1336(3) 0.3690(3) 0.0156(7) Uani 1 1 d .
H15 H -0.2749 1.1653 0.4289 0.019 Uiso 1 1 calc R
C16 C -0.2019(3) 1.1167(3) 0.2764(3) 0.0123(7) Uani 1 1 d .
C17 C -0.2433(4) 1.0744(4) 0.1870(3) 0.0169(7) Uani 1 1 d .
H17 H -0.1761 1.0658 0.1220 0.020 Uiso 1 1 calc R
C18 C -0.3818(4) 1.0452(3) 0.1931(3) 0.0168(7) Uani 1 1 d .
H18 H -0.4094 1.0163 0.1320 0.020 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'
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
N6 Ag1 N8 141.92(10) 1_655 .
N6 Ag1 N4 91.42(10) 1_655 .
N8 Ag1 N4 107.84(10) . .
N3 Ag2 N3 180.0 2_765 .
N7 Ag3 N7 180.00(10) . 2_466
O4 Cl1 O1 102.9(6) . .
O4 Cl1 O2 113.2(3) . .
O1 Cl1 O2 107.5(3) . .
O4 Cl1 O3 107.8(3) . .
O1 Cl1 O3 112.3(4) . .
O2 Cl1 O3 112.7(2) . .
O5 Cl2 O6 110.41(18) . .
O5 Cl2 O7 109.77(17) . .
O6 Cl2 O7 110.56(16) . .
O5 Cl2 O8 109.03(18) . .
O6 Cl2 O8 108.55(16) . .
O7 Cl2 O8 108.47(17) . .
C2 N1 N2 109.9(3) . .
C2 N1 C3 128.5(3) . .
N2 N1 C3 121.5(3) . .
C1 N2 N1 102.5(3) . .
C2 N3 C1 103.1(3) . .
C2 N3 Ag2 120.4(2) . .
C1 N3 Ag2 133.3(2) . .
C7 N4 Ag1 110.4(2) . .
C7 N4 H4A 109.6 . .
Ag1 N4 H4A 109.6 . .
C7 N4 H4B 109.6 . .
Ag1 N4 H4B 109.6 . .
H4A N4 H4B 108.1 . .
C11 N5 N6 109.1(3) . .
C11 N5 C12 131.4(3) . .
N6 N5 C12 119.4(3) . .
C10 N6 N5 103.7(3) . .
C10 N6 Ag1 135.2(2) . 1_455
N5 N6 Ag1 119.6(2) . 1_455
C11 N7 C10 104.0(3) . .
C11 N7 Ag3 128.2(2) . .
C10 N7 Ag3 127.0(2) . .
C16 N8 Ag1 105.6(2) . .
C16 N8 H8A 110.6 . .
Ag1 N8 H8A 110.6 . .
C16 N8 H8B 110.6 . .
Ag1 N8 H8B 110.6 . .
H8A N8 H8B 108.8 . .
N2 C1 N3 114.6(3) . .
N2 C1 H1 122.7 . .
N3 C1 H1 122.7 . .
N3 C2 N1 109.9(3) . .
N3 C2 H2 125.1 . .
N1 C2 H2 125.1 . .
N1 C3 C4 113.3(3) . .
N1 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
N1 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C5 C4 C9 118.3(3) . .
C5 C4 C3 118.8(3) . .
C9 C4 C3 122.9(3) . .
C6 C5 C4 120.6(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.9(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C8 118.8(3) . .
C6 C7 N4 120.0(3) . .
C8 C7 N4 121.1(3) . .
C9 C8 C7 119.9(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C4 121.6(3) . .
C8 C9 H9 119.2 . .
C4 C9 H9 119.2 . .
N6 C10 N7 113.2(3) . .
N6 C10 H10 123.4 . .
N7 C10 H10 123.4 . .
N7 C11 N5 109.9(3) . .
N7 C11 H11 125.0 . .
N5 C11 H11 125.0 . .
N5 C12 C13 110.9(3) . .
N5 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
N5 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C18 C13 C14 118.7(3) . .
C18 C13 C12 121.1(3) . .
C14 C13 C12 120.1(3) . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 119.6(3) . .
C15 C16 N8 120.3(3) . .
C17 C16 N8 120.0(3) . .
C18 C17 C16 119.8(3) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C13 121.1(3) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.247(3) 1_655
Ag1 N8 2.270(3) .
Ag1 N4 2.426(3) .
Ag2 N3 2.143(3) 2_765
Ag2 N3 2.143(3) .
Ag3 N7 2.153(3) .
Ag3 N7 2.153(3) 2_466
Cl1 O4 1.348(4) .
Cl1 O1 1.364(5) .
Cl1 O2 1.404(3) .
Cl1 O3 1.411(4) .
Cl2 O5 1.433(3) .
Cl2 O6 1.433(3) .
Cl2 O7 1.437(3) .
Cl2 O8 1.447(2) .
N1 C2 1.327(4) .
N1 N2 1.366(4) .
N1 C3 1.457(4) .
N2 C1 1.307(4) .
N3 C2 1.325(4) .
N3 C1 1.357(5) .
N4 C7 1.418(5) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
N5 C11 1.335(4) .
N5 N6 1.367(4) .
N5 C12 1.475(4) .
N6 C10 1.321(4) .
N6 Ag1 2.247(3) 1_455
N7 C11 1.330(4) .
N7 C10 1.357(4) .
N8 C16 1.427(4) .
N8 H8A 0.9200 .
N8 H8B 0.9200 .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.510(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.392(4) .
C4 C9 1.394(5) .
C5 C6 1.389(5) .
C5 H5 0.9500 .
C6 C7 1.392(5) .
C6 H6 0.9500 .
C7 C8 1.399(5) .
C8 C9 1.385(5) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.501(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C18 1.388(5) .
C13 C14 1.393(5) .
C14 C15 1.383(5) .
C14 H14 0.9500 .
C15 C16 1.386(5) .
C15 H15 0.9500 .
C16 C17 1.396(5) .
C17 C18 1.377(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
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
C2 N1 N2 C1 -0.2(4) . .
C3 N1 N2 C1 -175.8(3) . .
N3 Ag2 N3 C2 -52(25) 2_765 .
N3 Ag2 N3 C1 152(25) 2_765 .
N6 Ag1 N4 C7 22.8(2) 1_655 .
N8 Ag1 N4 C7 169.4(2) . .
C11 N5 N6 C10 0.2(3) . .
C12 N5 N6 C10 179.7(3) . .
C11 N5 N6 Ag1 -167.9(2) . 1_455
C12 N5 N6 Ag1 11.5(4) . 1_455
N7 Ag3 N7 C11 -129(18) 2_466 .
N7 Ag3 N7 C10 64(18) 2_466 .
N6 Ag1 N8 C16 -156.79(19) 1_655 .
N4 Ag1 N8 C16 86.3(2) . .
N1 N2 C1 N3 -0.2(4) . .
C2 N3 C1 N2 0.6(4) . .
Ag2 N3 C1 N2 159.6(2) . .
C1 N3 C2 N1 -0.7(4) . .
Ag2 N3 C2 N1 -163.1(2) . .
N2 N1 C2 N3 0.6(4) . .
C3 N1 C2 N3 175.8(3) . .
C2 N1 C3 C4 -93.4(4) . .
N2 N1 C3 C4 81.3(4) . .
N1 C3 C4 C5 -171.6(3) . .
N1 C3 C4 C9 8.3(5) . .
C9 C4 C5 C6 0.0(5) . .
C3 C4 C5 C6 179.9(3) . .
C4 C5 C6 C7 -0.6(5) . .
C5 C6 C7 C8 1.4(5) . .
C5 C6 C7 N4 -173.7(3) . .
Ag1 N4 C7 C6 80.6(3) . .
Ag1 N4 C7 C8 -94.3(3) . .
C6 C7 C8 C9 -1.5(5) . .
N4 C7 C8 C9 173.6(3) . .
C7 C8 C9 C4 0.9(5) . .
C5 C4 C9 C8 -0.1(5) . .
C3 C4 C9 C8 180.0(3) . .
N5 N6 C10 N7 0.7(4) . .
Ag1 N6 C10 N7 166.1(2) 1_455 .
C11 N7 C10 N6 -1.4(4) . .
Ag3 N7 C10 N6 168.8(2) . .
C10 N7 C11 N5 1.5(4) . .
Ag3 N7 C11 N5 -168.5(2) . .
N6 N5 C11 N7 -1.1(4) . .
C12 N5 C11 N7 179.5(3) . .
C11 N5 C12 C13 -5.3(5) . .
N6 N5 C12 C13 175.4(3) . .
N5 C12 C13 C18 86.0(4) . .
N5 C12 C13 C14 -91.0(4) . .
C18 C13 C14 C15 -2.7(5) . .
C12 C13 C14 C15 174.4(3) . .
C13 C14 C15 C16 0.3(5) . .
C14 C15 C16 C17 2.3(5) . .
C14 C15 C16 N8 -173.4(3) . .
Ag1 N8 C16 C15 103.6(3) . .
Ag1 N8 C16 C17 -72.1(3) . .
C15 C16 C17 C18 -2.5(5) . .
N8 C16 C17 C18 173.2(3) . .
C16 C17 C18 C13 0.1(6) . .
C14 C13 C18 C17 2.5(5) . .
C12 C13 C18 C17 -174.6(3) . .
