#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:19:58 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/50/7225090.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_7225090
loop_
_publ_author_name
'Miao, Shao-Bin'
'Li, Zhao-Hao'
'Xu, Chun-Ying'
'Ji, Bao-Ming'
_publ_section_title
;
 Syntheses, characterization, and luminescence properties of three novel
 Ag(i) coordination polymers based on polycarboxylic acid ligands and
 1,3-di-(1,2,4-triazole-4-yl)benzene
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4636
_journal_paper_doi               10.1039/C6CE00625F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H16 Ag2 N6 O6'
_chemical_formula_weight         628.11
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-06 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.888(4)
_cell_length_b                   16.396(8)
_cell_length_c                   14.795(7)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.61
_cell_volume                     2156.0(18)
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15744
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0349
_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)+(0.0641P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3251
_reflns_number_total             4005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00625f1.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225090--7225092.cif.
;
_cod_original_cell_volume        2155.9(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7225090
_platon_squeeze_detail
;
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.00149(4) 0.10183(2) -0.04622(2) 0.05876(15) Uani 1 1 d .
Ag2 Ag 0.66189(4) 0.474884(19) 0.57005(2) 0.05001(14) Uani 1 1 d .
N1 N 0.1507(4) 0.0737(2) 0.0744(2) 0.0418(8) Uani 1 1 d .
N2 N 0.1661(4) -0.0073(2) 0.0999(2) 0.0430(8) Uani 1 1 d .
N3 N 0.3048(3) 0.06724(18) 0.1899(2) 0.0342(7) Uani 1 1 d .
N4 N 0.4866(4) 0.26874(18) 0.4086(2) 0.0364(7) Uani 1 1 d .
N5 N 0.5533(4) 0.3767(2) 0.4856(2) 0.0464(8) Uani 1 1 d .
N6 N 0.4329(4) 0.39756(19) 0.4308(2) 0.0438(8) Uani 1 1 d .
O1 O -0.0210(5) 0.2325(2) -0.0941(3) 0.0848(13) Uani 1 1 d .
O2 O 0.1188(5) 0.2690(2) 0.0207(2) 0.0778(12) Uani 1 1 d .
O3 O -0.1801(4) 0.43286(19) -0.3213(2) 0.0548(8) Uani 1 1 d .
O4 O -0.1500(4) 0.56427(19) -0.2946(2) 0.0603(8) Uani 1 1 d .
O5 O 0.1568(5) 0.7729(2) 0.8751(3) 0.0809(11) Uani 1 1 d .
H1W H 0.1685 0.8205 0.8563 0.121 Uiso 1 1 d R
H2W H 0.0653 0.7640 0.8831 0.121 Uiso 1 1 d R
C1 C 0.0578(4) 0.3689(2) -0.0877(3) 0.0351(8) Uani 1 1 d .
C2 C -0.0308(4) 0.3902(2) -0.1614(3) 0.0369(8) Uani 1 1 d .
H2 H -0.0901 0.3506 -0.1890 0.044 Uiso 1 1 calc R
C3 C -0.0326(4) 0.4695(2) -0.1949(3) 0.0379(9) Uani 1 1 d .
C4 C 0.0581(5) 0.5279(2) -0.1542(3) 0.0413(9) Uani 1 1 d .
H4 H 0.0575 0.5813 -0.1755 0.050 Uiso 1 1 calc R
C5 C 0.1488(5) 0.5069(3) -0.0825(3) 0.0445(10) Uani 1 1 d .
H5 H 0.2106 0.5462 -0.0564 0.053 Uiso 1 1 calc R
C6 C 0.1495(4) 0.4288(2) -0.0488(3) 0.0408(9) Uani 1 1 d .
H6 H 0.2110 0.4157 -0.0001 0.049 Uiso 1 1 calc R
C7 C 0.0535(5) 0.2844(2) -0.0513(3) 0.0467(10) Uani 1 1 d .
C8 C -0.1279(5) 0.4911(3) -0.2760(3) 0.0435(9) Uani 1 1 d .
C9 C 0.3996(4) 0.0895(2) 0.2644(2) 0.0344(8) Uani 1 1 d .
C10 C 0.3980(4) 0.1681(2) 0.2976(2) 0.0342(8) Uani 1 1 d .
H10 H 0.3389 0.2079 0.2703 0.041 Uiso 1 1 calc R
C11 C 0.4859(4) 0.1870(2) 0.3722(3) 0.0381(9) Uani 1 1 d .
C12 C 0.5726(5) 0.1283(3) 0.4134(3) 0.0567(12) Uani 1 1 d .
H12 H 0.6291 0.1408 0.4645 0.068 Uiso 1 1 calc R
C13 C 0.5743(5) 0.0496(3) 0.3775(3) 0.0603(13) Uani 1 1 d .
H13 H 0.6338 0.0097 0.4044 0.072 Uiso 1 1 calc R
C14 C 0.4900(5) 0.0302(3) 0.3034(3) 0.0505(11) Uani 1 1 d .
H14 H 0.4931 -0.0221 0.2794 0.061 Uiso 1 1 calc R
C15 C 0.2577(5) -0.0092(2) 0.1678(3) 0.0401(9) Uani 1 1 d .
H15 H 0.2874 -0.0565 0.1975 0.048 Uiso 1 1 calc R
C16 C 0.2345(5) 0.1168(2) 0.1291(3) 0.0430(9) Uani 1 1 d .
H16 H 0.2447 0.1732 0.1268 0.052 Uiso 1 1 calc R
C17 C 0.3959(5) 0.3309(2) 0.3859(3) 0.0451(10) Uani 1 1 d .
H17 H 0.3177 0.3274 0.3443 0.054 Uiso 1 1 calc R
C18 C 0.5823(5) 0.3001(2) 0.4714(3) 0.0479(10) Uani 1 1 d .
H18 H 0.6580 0.2708 0.5002 0.058 Uiso 1 1 calc R
O6 O 0.2582(5) 0.3247(3) 0.1717(3) 0.1063(15) Uiso 1 1 d .
H3W H 0.2279 0.3552 0.2126 0.159 Uiso 1 1 d R
H4W H 0.1909 0.3160 0.1340 0.159 Uiso 1 1 d 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
O1 Ag1 N1 119.31(12) . .
O1 Ag1 N2 118.30(13) . 3
N1 Ag1 N2 120.96(13) . 3
O3 Ag2 N5 116.46(12) 1_656 .
O3 Ag2 N6 121.51(12) 1_656 3_666
N5 Ag2 N6 119.98(13) . 3_666
C16 N1 N2 107.0(3) . .
C16 N1 Ag1 135.2(3) . .
N2 N1 Ag1 117.8(2) . .
C15 N2 N1 107.3(3) . .
C15 N2 Ag1 131.4(3) . 3
N1 N2 Ag1 119.3(2) . 3
C15 N3 C16 104.4(3) . .
C15 N3 C9 126.9(3) . .
C16 N3 C9 128.6(3) . .
C17 N4 C18 105.0(3) . .
C17 N4 C11 127.5(3) . .
C18 N4 C11 127.4(3) . .
C18 N5 N6 107.3(3) . .
C18 N5 Ag2 134.0(3) . .
N6 N5 Ag2 118.6(2) . .
C17 N6 N5 106.3(3) . .
C17 N6 Ag2 132.3(3) . 3_666
N5 N6 Ag2 121.4(2) . 3_666
C7 O1 Ag1 116.0(3) . .
C8 O3 Ag2 112.3(3) . 1_454
H1W O5 H2W 109.4 . .
C2 C1 C6 118.5(3) . .
C2 C1 C7 120.2(3) . .
C6 C1 C7 121.3(3) . .
C1 C2 C3 121.3(3) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 119.0(4) . .
C4 C3 C8 120.4(3) . .
C2 C3 C8 120.6(3) . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.0(4) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 120.2(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O2 C7 O1 123.0(4) . .
O2 C7 C1 119.3(4) . .
O1 C7 C1 117.7(4) . .
O4 C8 O3 123.8(4) . .
O4 C8 C3 119.3(4) . .
O3 C8 C3 116.9(4) . .
C10 C9 C14 120.9(4) . .
C10 C9 N3 120.4(3) . .
C14 C9 N3 118.8(3) . .
C9 C10 C11 119.1(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 120.8(4) . .
C12 C11 N4 118.8(4) . .
C10 C11 N4 120.4(3) . .
C11 C12 C13 119.0(4) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 121.0(4) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C9 119.3(4) . .
C13 C14 H14 120.4 . .
C9 C14 H14 120.4 . .
N2 C15 N3 111.0(3) . .
N2 C15 H15 124.5 . .
N3 C15 H15 124.5 . .
N1 C16 N3 110.3(4) . .
N1 C16 H16 124.8 . .
N3 C16 H16 124.8 . .
N6 C17 N4 110.7(3) . .
N6 C17 H17 124.6 . .
N4 C17 H17 124.6 . .
N5 C18 N4 110.6(4) . .
N5 C18 H18 124.7 . .
N4 C18 H18 124.7 . .
H3W O6 H4W 111.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.266(3) .
Ag1 N1 2.270(3) .
Ag1 N2 2.292(3) 3
Ag2 O3 2.243(3) 1_656
Ag2 N5 2.255(3) .
Ag2 N6 2.255(3) 3_666
N1 C16 1.308(5) .
N1 N2 1.387(5) .
N2 C15 1.293(5) .
N2 Ag1 2.292(3) 3
N3 C15 1.362(5) .
N3 C16 1.364(5) .
N3 C9 1.435(5) .
N4 C17 1.342(5) .
N4 C18 1.361(5) .
N4 C11 1.444(5) .
N5 C18 1.299(5) .
N5 N6 1.386(5) .
N6 C17 1.320(5) .
N6 Ag2 2.255(3) 3_666
O1 C7 1.251(5) .
O2 C7 1.238(5) .
O3 C8 1.256(5) .
O3 Ag2 2.243(3) 1_454
O4 C8 1.246(5) .
O5 H1W 0.8365 .
O5 H2W 0.8347 .
C1 C2 1.391(5) .
C1 C6 1.399(5) .
C1 C7 1.487(5) .
C2 C3 1.391(5) .
C2 H2 0.9300 .
C3 C4 1.389(6) .
C3 C8 1.512(6) .
C4 C5 1.376(6) .
C4 H4 0.9300 .
C5 C6 1.375(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C10 1.379(5) .
C9 C14 1.387(6) .
C10 C11 1.387(5) .
C10 H10 0.9300 .
C11 C12 1.376(6) .
C12 C13 1.396(6) .
C12 H12 0.9300 .
C13 C14 1.365(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
O6 H3W 0.8308 .
O6 H4W 0.8303 .
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
O6 H3W O4 0.83 1.92 2.747(6) 172.3 3_565
O6 H4W O2 0.83 1.95 2.713(6) 151.7 .
O5 H2W O2 0.83 2.24 2.975(6) 147.8 3_566
O5 H1W O3 0.84 1.92 2.749(5) 174.3 2
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
O1 Ag1 N1 C16 0.5(5) . .
N2 Ag1 N1 C16 -165.6(4) 3 .
O1 Ag1 N1 N2 -177.8(3) . .
N2 Ag1 N1 N2 16.1(4) 3 .
C16 N1 N2 C15 -0.2(5) . .
Ag1 N1 N2 C15 178.5(3) . .
C16 N1 N2 Ag1 165.4(3) . 3
Ag1 N1 N2 Ag1 -15.9(4) . 3
O3 Ag2 N5 C18 -17.2(5) 1_656 .
N6 Ag2 N5 C18 178.9(4) 3_666 .
O3 Ag2 N5 N6 166.9(3) 1_656 .
N6 Ag2 N5 N6 3.0(4) 3_666 .
C18 N5 N6 C17 0.0(5) . .
Ag2 N5 N6 C17 176.9(3) . .
C18 N5 N6 Ag2 -179.9(3) . 3_666
Ag2 N5 N6 Ag2 -3.0(4) . 3_666
N1 Ag1 O1 C7 0.9(5) . .
N2 Ag1 O1 C7 167.3(4) 3 .
C6 C1 C2 C3 -1.8(6) . .
C7 C1 C2 C3 177.8(4) . .
C1 C2 C3 C4 1.0(6) . .
C1 C2 C3 C8 179.1(4) . .
C2 C3 C4 C5 0.5(6) . .
C8 C3 C4 C5 -177.5(4) . .
C3 C4 C5 C6 -1.2(7) . .
C4 C5 C6 C1 0.4(6) . .
C2 C1 C6 C5 1.1(6) . .
C7 C1 C6 C5 -178.5(4) . .
Ag1 O1 C7 O2 -10.2(7) . .
Ag1 O1 C7 C1 172.2(3) . .
C2 C1 C7 O2 -171.4(4) . .
C6 C1 C7 O2 8.3(7) . .
C2 C1 C7 O1 6.4(7) . .
C6 C1 C7 O1 -174.0(4) . .
Ag2 O3 C8 O4 -6.3(6) 1_454 .
Ag2 O3 C8 C3 173.9(3) 1_454 .
C4 C3 C8 O4 -15.2(6) . .
C2 C3 C8 O4 166.7(4) . .
C4 C3 C8 O3 164.6(4) . .
C2 C3 C8 O3 -13.5(6) . .
C15 N3 C9 C10 -157.9(4) . .
C16 N3 C9 C10 17.7(6) . .
C15 N3 C9 C14 20.8(6) . .
C16 N3 C9 C14 -163.6(4) . .
C14 C9 C10 C11 -1.4(6) . .
N3 C9 C10 C11 177.2(3) . .
C9 C10 C11 C12 -0.7(6) . .
C9 C10 C11 N4 -179.9(3) . .
C17 N4 C11 C12 -170.3(4) . .
C18 N4 C11 C12 11.8(6) . .
C17 N4 C11 C10 8.9(6) . .
C18 N4 C11 C10 -169.0(4) . .
C10 C11 C12 C13 1.9(7) . .
N4 C11 C12 C13 -178.9(4) . .
C11 C12 C13 C14 -1.0(8) . .
C12 C13 C14 C9 -1.0(8) . .
C10 C9 C14 C13 2.3(7) . .
N3 C9 C14 C13 -176.4(4) . .
N1 N2 C15 N3 0.3(5) . .
Ag1 N2 C15 N3 -162.9(3) 3 .
C16 N3 C15 N2 -0.3(4) . .
C9 N3 C15 N2 176.1(3) . .
N2 N1 C16 N3 0.0(5) . .
Ag1 N1 C16 N3 -178.4(3) . .
C15 N3 C16 N1 0.2(5) . .
C9 N3 C16 N1 -176.2(3) . .
N5 N6 C17 N4 -0.4(5) . .
Ag2 N6 C17 N4 179.5(3) 3_666 .
C18 N4 C17 N6 0.7(5) . .
C11 N4 C17 N6 -177.6(4) . .
N6 N5 C18 N4 0.4(5) . .
Ag2 N5 C18 N4 -175.8(3) . .
C17 N4 C18 N5 -0.7(5) . .
C11 N4 C18 N5 177.6(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.363 0.820 0.292 26 13 ' '
2 0.363 0.680 0.792 26 13 ' '
3 0.636 0.320 0.208 26 13 ' '
4 0.636 0.180 0.708 26 13 ' '
