#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110298.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_7110298
loop_
_publ_author_name
'Yang, Guang'
'Raptis, Raphael G.'
_publ_section_title
;
 A robust, porous, cationic silver(i) 3,5-diphenyl-1,2,4-triazolate
 framework with a uninodal 49.66 netElectronic supplementary information
 (ESI) available: experimental details, XPRD patterns, TGA curves and IR
 spectra. See http://www.rsc.org/suppdata/cc/b4/b404269g/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2058
_journal_page_last               2059
_journal_paper_doi               10.1039/b404269g
_journal_year                    2004
_chemical_formula_moiety         (H3O)(NO3)3.9H2O
_chemical_formula_sum            'C84 H63 Ag8 N21 O10'
_chemical_formula_weight         2389.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   21.790(3)
_cell_length_b                   21.790(3)
_cell_length_c                   12.020(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4942.5(13)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'BRUKER SHELXTL-NT V5.1'
_computing_structure_solution    'BRUKER SHELXTL-NT V5.1'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS SMART 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  0.1382
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29229
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.5500
_exptl_absorpt_correction_T_min  0.4652
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0655
_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)+(0.1110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                1806
_reflns_number_total             3805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404269gsup1.cif
_cod_data_source_block           1.(H3O)(NO3)3.9H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4942.5(14)
_cod_original_sg_symbol_H-M      P6(3)22
_cod_database_code               7110298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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 0.73758(3) 0.26242(3) 0.7500 0.0462(3) Uani 1 2 d S
Ag2 Ag 0.6667 0.3333 0.58998(13) 0.0549(4) Uani 1 3 d S
Ag3 Ag 1.0000 0.50056(13) 0.5000 0.0566(4) Uani 1 2 d S
N1 N 0.8074(5) 0.3437(5) 0.6439(9) 0.056(3) Uani 1 1 d D
N2 N 0.7843(3) 0.3928(6) 0.6017(7) 0.050(3) Uani 1 1 d D
N3 N 0.9028(3) 0.4435(6) 0.5794(7) 0.043(3) Uani 1 1 d D
C1 C 0.8412(6) 0.4492(6) 0.5620(10) 0.076(6) Uani 1 1 d D
C2 C 0.8806(5) 0.3786(6) 0.6287(11) 0.048(3) Uani 1 1 d D
C3 C 0.8404(5) 0.5069(5) 0.5098(8) 0.075(5) Uani 1 1 d G
C4 C 0.8929(4) 0.5758(6) 0.5339(8) 0.068(4) Uani 1 1 d G
H4A H 0.9320 0.5839 0.5763 0.081 Uiso 1 1 calc R
C5 C 0.8871(6) 0.6327(4) 0.4946(10) 0.091(6) Uani 1 1 d G
H5A H 0.9223 0.6788 0.5107 0.109 Uiso 1 1 calc R
C6 C 0.8288(7) 0.6207(5) 0.4313(9) 0.131(11) Uani 1 1 d G
H6A H 0.8249 0.6587 0.4050 0.157 Uiso 1 1 calc R
C7 C 0.7762(5) 0.5517(6) 0.4072(7) 0.088(5) Uani 1 1 d G
H7A H 0.7372 0.5436 0.3648 0.106 Uiso 1 1 calc R
C8 C 0.7820(5) 0.4948(4) 0.4464(8) 0.092(6) Uani 1 1 d G
H8A H 0.7468 0.4487 0.4303 0.110 Uiso 1 1 calc R
C9 C 0.9240(4) 0.3503(5) 0.6673(9) 0.055(4) Uani 1 1 d G
C10 C 0.9922(4) 0.3966(4) 0.7051(11) 0.185(16) Uani 1 1 d G
H10A H 1.0083 0.4449 0.7092 0.222 Uiso 1 1 calc R
C11 C 1.0363(4) 0.3706(6) 0.7367(11) 0.118(8) Uani 1 1 d G
H11A H 1.0819 0.4015 0.7620 0.142 Uiso 1 1 calc R
C12 C 1.0121(6) 0.2984(7) 0.7306(10) 0.119(8) Uani 1 1 d G
H12A H 1.0416 0.2810 0.7518 0.142 Uiso 1 1 calc R
C13 C 0.9440(7) 0.2521(5) 0.6928(10) 0.123(8) Uani 1 1 d G
H13A H 0.9278 0.2038 0.6887 0.148 Uiso 1 1 calc R
C14 C 0.8999(5) 0.2781(5) 0.6612(8) 0.076(5) Uani 1 1 d G
H14A H 0.8542 0.2472 0.6359 0.092 Uiso 1 1 calc R
O1 O 0.6351(14) 0.1984(14) 0.176(2) 0.276(13) Uiso 1 1 d .
O2 O 0.5566(12) 0.113(2) 0.2500 0.294(17) Uiso 1 2 d S
N4 N 0.5851(9) 0.1701(17) 0.2500 0.146(9) Uiso 1 2 d S
O1W O 0.6667 0.3333 0.2500 0.040(4) Uani 1 6 d S
H1W H 0.6614 0.2872 0.2143 0.048 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'
O O 0.0106 0.0060 '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
N1 Ag1 N1 168.2(5) . 10_666
N1 Ag1 Ag2 63.9(3) . .
N1 Ag1 Ag2 105.8(3) 10_666 .
N1 Ag1 Ag2 105.8(3) . 10_666
N1 Ag1 Ag2 63.9(3) 10_666 10_666
Ag2 Ag1 Ag2 71.41(5) . 10_666
N2 Ag2 N2 119.61(5) 3_665 .
N2 Ag2 N2 119.61(5) 3_665 2_655
N2 Ag2 N2 119.61(5) . 2_655
N2 Ag2 Ag1 63.5(3) 3_665 .
N2 Ag2 Ag1 64.0(3) . .
N2 Ag2 Ag1 140.7(2) 2_655 .
N2 Ag2 Ag1 140.7(2) 3_665 2_655
N2 Ag2 Ag1 63.5(3) . 2_655
N2 Ag2 Ag1 64.0(3) 2_655 2_655
Ag1 Ag2 Ag1 89.37(4) . 2_655
N2 Ag2 Ag1 64.0(3) 3_665 3_665
N2 Ag2 Ag1 140.7(2) . 3_665
N2 Ag2 Ag1 63.5(3) 2_655 3_665
Ag1 Ag2 Ag1 89.37(4) . 3_665
Ag1 Ag2 Ag1 89.37(4) 2_655 3_665
N3 Ag3 N3 169.9(8) 9_766 .
C2 N1 N2 105.6(6) . .
C2 N1 Ag1 133.7(7) . .
N2 N1 Ag1 117.0(6) . .
C1 N2 N1 107.2(6) . .
C1 N2 Ag2 142.1(7) . .
N1 N2 Ag2 108.1(6) . .
C2 N3 C1 106.8(6) . .
C2 N3 Ag3 122.8(8) . .
C1 N3 Ag3 127.2(7) . .
N2 C1 C3 124.3(10) . .
N2 C1 N3 110.6(7) . .
C3 C1 N3 125.0(9) . .
N3 C2 N1 109.6(7) . .
N3 C2 C9 127.5(9) . .
N1 C2 C9 122.7(9) . .
C4 C3 C8 120.0 . .
C4 C3 C1 119.9(8) . .
C8 C3 C1 119.5(8) . .
C3 C4 C5 120.0 . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C8 C7 C6 120.0 . .
C7 C8 C3 120.0 . .
C10 C9 C14 120.0 . .
C10 C9 C2 119.2(8) . .
C14 C9 C2 120.7(8) . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C13 C12 C11 120.0 . .
C14 C13 C12 120.0 . .
C13 C14 C9 120.0 . .
O2 N4 O1 114(2) . .
O2 N4 O1 114(2) . 11_655
O1 N4 O1 131(4) . 11_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.094(8) .
Ag1 N1 2.094(8) 10_666
Ag1 Ag2 3.2958(13) .
Ag1 Ag2 3.2958(13) 10_666
Ag2 N2 2.225(6) 3_665
Ag2 N2 2.225(6) .
Ag2 N2 2.225(6) 2_655
Ag2 Ag1 3.2958(13) 2_655
Ag2 Ag1 3.2958(13) 3_665
Ag3 N3 2.076(6) 9_766
Ag3 N3 2.076(6) .
N1 C2 1.393(12) .
N1 N2 1.480(14) .
N2 C1 1.323(13) .
N3 C2 1.379(14) .
N3 C1 1.423(14) .
C1 C3 1.413(11) .
C2 C9 1.440(10) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
O1 N4 1.30(3) .
O2 N4 1.08(4) .
N4 O1 1.30(3) 11_655
