##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis(1,3,5-triazine-2,4,6-triamine-κN¹)silver(I) nitrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H12 Ag N12 + , N O3 -'
_chemical_formula_sum     'C6 H12 Ag N13 O3'
_chemical_formula_iupac     '[Ag (C3 H6 N6)2] NO3'
_chemical_formula_weight     422.16
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.9908(5)
_cell_length_b     9.8312(6)
_cell_length_c     10.0569(6)
_cell_angle_alpha     64.2960(10)
_cell_angle_beta     77.9150(10)
_cell_angle_gamma     67.9980(10)
_cell_volume     659.00(7)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5531
_cell_measurement_theta_min     2.25
_cell_measurement_theta_max     33.02
_cell_measurement_temperature     153(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.14
_exptl_crystal_size_mid     0.06
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     2.127
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     420
_exptl_absorpt_coefficient_mu     1.575
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.8096
_exptl_absorpt_correction_T_max     0.9254
_exptl_special_details
;
Data were collected at 153 K using a Bruker SMART CCD diffractometer
equipped with an LT-2 A cooling device. A full sphere of reciprocal space was
scanned by 0.3° steps in ω with a crystal-to-detector distance of 3.97 cm,
20 s per frame. A preliminary orientation matrix was obtained from the first
100 frames using SMART (Bruker, 2003). The collected frames were
integrated using the preliminary orientation matrix which was updated every 100
frames. Final cell parameters were obtained by refinement on the position of
5531 reflections with I>10σ(I) after integration of all the frames data using
SAINT (Bruker, 2003).
;
_diffrn_ambient_temperature     153(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     120
_diffrn_reflns_number     11902
_diffrn_reflns_av_R_equivalents     0.0270
_diffrn_reflns_av_sigmaI/netI     0.0360
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     33.02
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max     0.934
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4651
_reflns_number_gt     3957
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0380
_refine_ls_R_factor_gt     0.0285
_refine_ls_wR_factor_gt     0.0679
_refine_ls_wR_factor_ref     0.0713
_refine_ls_goodness_of_fit_ref     1.001
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     4651
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0407P)²+0.1354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.990
_refine_diff_density_min     -0.944
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Bruker, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction
                             'SAINT (Bruker, 2003) and SADABS (Sheldrick, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ag Ag1 0.860262(19) -0.143123(17) 0.544375(16) 0.01604(5) Uani d . 1 . .
    N N1 0.7382(2) 0.2679(2) 0.23828(18) 0.0162(3) Uani d . 1 . .
    O O1 0.7570(2) 0.40304(17) 0.16829(17) 0.0219(3) Uani d . 1 . .
    O O2 0.8343(2) 0.16766(18) 0.34405(16) 0.0204(3) Uani d . 1 . .
    O O3 0.6226(2) 0.23227(19) 0.20292(18) 0.0219(3) Uani d . 1 . .
    N N11 1.0179(2) -0.26619(19) 0.39907(17) 0.0130(3) Uani d . 1 . .
    C C12 1.1505(2) -0.4095(2) 0.4494(2) 0.0131(3) Uani d . 1 . .
    N N12 1.2024(3) -0.4658(2) 0.5857(2) 0.0192(4) Uani d . 1 . .
    H H12A 1.282(4) -0.553(3) 0.619(3) 0.021(7) Uiso d . 1 . .
    H H12B 1.164(4) -0.415(3) 0.638(3) 0.025(7) Uiso d . 1 . .
    N N13 1.2328(2) -0.50137(19) 0.37182(18) 0.0138(3) Uani d . 1 . .
    C C14 1.1724(3) -0.4430(2) 0.2369(2) 0.0134(3) Uani d . 1 . .
    N N14 1.2433(3) -0.5366(2) 0.1591(2) 0.0182(4) Uani d . 1 . .
    H H14A 1.232(4) -0.498(4) 0.083(3) 0.027(8) Uiso d . 1 . .
    H H14B 1.338(4) -0.595(4) 0.185(4) 0.037(9) Uiso d . 1 . .
    N N15 1.0455(2) -0.30305(19) 0.17381(18) 0.0135(3) Uani d . 1 . .
    N N16 0.8485(2) -0.0768(2) 0.1987(2) 0.0176(3) Uani d . 1 . .
    H H16A 0.814(4) -0.049(3) 0.118(3) 0.025(7) Uiso d . 1 . .
    H H16B 0.798(4) -0.017(3) 0.245(3) 0.020(7) Uiso d . 1 . .
    C C16 0.9731(2) -0.2181(2) 0.2579(2) 0.0123(3) Uani d . 1 . .
    N N21 0.6983(2) -0.02386(19) 0.69357(17) 0.0130(3) Uani d . 1 . .
    C C22 0.5652(2) 0.1192(2) 0.6455(2) 0.0128(3) Uani d . 1 . .
    N N22 0.4853(2) 0.1615(2) 0.52075(19) 0.0156(3) Uani d . 1 . .
    H H22A 0.422(4) 0.262(3) 0.482(3) 0.020(7) Uiso d . 1 . .
    H H22B 0.548(4) 0.120(3) 0.461(3) 0.015(6) Uiso d . 1 . .
    N N23 0.5014(2) 0.22040(19) 0.71291(18) 0.0138(3) Uani d . 1 . .
    C C24 0.5786(2) 0.1711(2) 0.8403(2) 0.0131(3) Uani d . 1 . .
    N N24 0.5254(3) 0.2717(2) 0.9085(2) 0.0175(3) Uani d . 1 . .
    H H24A 0.571(4) 0.257(4) 0.975(4) 0.037(9) Uiso d . 1 . .
    H H24B 0.462(3) 0.362(3) 0.867(3) 0.016(6) Uiso d . 1 . .
    N N25 0.7019(2) 0.02883(19) 0.90456(17) 0.0135(3) Uani d . 1 . .
    N N26 0.8707(2) -0.2109(2) 0.8935(2) 0.0170(3) Uani d . 1 . .
    H H26A 0.911(4) -0.272(3) 0.852(3) 0.019(7) Uiso d . 1 . .
    H H26B 0.911(4) -0.231(3) 0.972(3) 0.019(6) Uiso d . 1 . .
    C C26 0.7554(2) -0.0656(2) 0.8292(2) 0.0125(3) Uani d . 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ag1 N11 . 2.1925(16) ?
    Ag1 N21 . 2.2083(16) ?
    N1 O2 . 1.248(2) ?
    N1 O1 . 1.256(2) ?
    N1 O3 . 1.262(2) ?
    N11 C12 . 1.361(2) ?
    N11 C16 . 1.368(2) ?
    C12 N12 . 1.329(2) ?
    C12 N13 . 1.345(2) ?
    N12 H12A . 0.83(3) ?
    N12 H12B . 0.82(3) ?
    N13 C14 . 1.340(2) ?
    C14 N15 . 1.338(2) ?
    C14 N14 . 1.352(2) ?
    N14 H14A . 0.70(3) ?
    N14 H14B . 0.77(3) ?
    N15 C16 . 1.339(2) ?
    N16 C16 . 1.330(2) ?
    N16 H16A . 0.81(3) ?
    N16 H16B . 0.84(3) ?
    N21 C22 . 1.360(2) ?
    N21 C26 . 1.368(2) ?
    C22 N23 . 1.330(2) ?
    C22 N22 . 1.356(2) ?
    N22 H22A . 0.87(3) ?
    N22 H22B . 0.84(3) ?
    N23 C24 . 1.351(2) ?
    C24 N24 . 1.334(2) ?
    C24 N25 . 1.340(2) ?
    N24 H24A . 0.75(3) ?
    N24 H24B . 0.81(3) ?
    N25 C26 . 1.340(2) ?
    N26 C26 . 1.331(2) ?
    N26 H26A . 0.81(3) ?
    N26 H26B . 0.83(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N11 Ag1 N21 . . 178.58(6) ?
    O2 N1 O1 . . 119.95(17) ?
    O2 N1 O3 . . 119.43(17) ?
    O1 N1 O3 . . 120.62(17) ?
    C12 N11 C16 . . 114.40(15) ?
    C12 N11 Ag1 . . 122.23(12) ?
    C16 N11 Ag1 . . 122.65(12) ?
    N12 C12 N13 . . 116.66(17) ?
    N12 C12 N11 . . 118.55(17) ?
    N13 C12 N11 . . 124.78(16) ?
    C12 N12 H12A . . 120.4(19) ?
    C12 N12 H12B . . 123(2) ?
    H12A N12 H12B . . 117(3) ?
    C14 N13 C12 . . 114.85(15) ?
    N15 C14 N13 . . 126.15(17) ?
    N15 C14 N14 . . 117.15(17) ?
    N13 C14 N14 . . 116.68(17) ?
    C14 N14 H14A . . 116(2) ?
    C14 N14 H14B . . 111(2) ?
    H14A N14 H14B . . 118(3) ?
    C14 N15 C16 . . 114.97(16) ?
    C16 N16 H16A . . 120(2) ?
    C16 N16 H16B . . 122.1(19) ?
    H16A N16 H16B . . 118(3) ?
    N16 C16 N15 . . 117.06(17) ?
    N16 C16 N11 . . 118.15(17) ?
    N15 C16 N11 . . 124.79(16) ?
    C22 N21 C26 . . 113.75(16) ?
    C22 N21 Ag1 . . 122.61(12) ?
    C26 N21 Ag1 . . 121.44(12) ?
    N23 C22 N22 . . 116.51(16) ?
    N23 C22 N21 . . 125.66(17) ?
    N22 C22 N21 . . 117.79(17) ?
    C22 N22 H22A . . 114.3(18) ?
    C22 N22 H22B . . 116.0(17) ?
    H22A N22 H22B . . 116(2) ?
    C22 N23 C24 . . 114.87(16) ?
    N24 C24 N25 . . 117.54(17) ?
    N24 C24 N23 . . 117.16(17) ?
    N25 C24 N23 . . 125.30(17) ?
    C24 N24 H24A . . 123(2) ?
    C24 N24 H24B . . 119.8(18) ?
    H24A N24 H24B . . 115(3) ?
    C24 N25 C26 . . 115.19(16) ?
    C26 N26 H26A . . 121.3(19) ?
    C26 N26 H26B . . 117.3(19) ?
    H26A N26 H26B . . 121(3) ?
    N26 C26 N25 . . 116.71(17) ?
    N26 C26 N21 . . 118.45(17) ?
    N25 C26 N21 . . 124.84(17) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N21 Ag1 N11 C12 . . . . -68(2) ?
    N21 Ag1 N11 C16 . . . . 101(2) ?
    C16 N11 C12 N12 . . . . -179.85(18) ?
    Ag1 N11 C12 N12 . . . . -9.4(3) ?
    C16 N11 C12 N13 . . . . -0.9(3) ?
    Ag1 N11 C12 N13 . . . . 169.62(15) ?
    N12 C12 N13 C14 . . . . 177.84(18) ?
    N11 C12 N13 C14 . . . . -1.2(3) ?
    C12 N13 C14 N15 . . . . 2.3(3) ?
    C12 N13 C14 N14 . . . . -175.80(18) ?
    N13 C14 N15 C16 . . . . -1.2(3) ?
    N14 C14 N15 C16 . . . . 176.88(18) ?
    C14 N15 C16 N16 . . . . 178.89(18) ?
    C14 N15 C16 N11 . . . . -1.2(3) ?
    C12 N11 C16 N16 . . . . -177.93(18) ?
    Ag1 N11 C16 N16 . . . . 11.6(2) ?
    C12 N11 C16 N15 . . . . 2.1(3) ?
    Ag1 N11 C16 N15 . . . . -168.32(15) ?
    N11 Ag1 N21 C22 . . . . -113(2) ?
    N11 Ag1 N21 C26 . . . . 85(2) ?
    C26 N21 C22 N23 . . . . 5.4(3) ?
    Ag1 N21 C22 N23 . . . . -157.88(15) ?
    C26 N21 C22 N22 . . . . -172.27(17) ?
    Ag1 N21 C22 N22 . . . . 24.4(2) ?
    N22 C22 N23 C24 . . . . 177.18(18) ?
    N21 C22 N23 C24 . . . . -0.6(3) ?
    C22 N23 C24 N24 . . . . 176.93(18) ?
    C22 N23 C24 N25 . . . . -4.2(3) ?
    N24 C24 N25 C26 . . . . -177.83(18) ?
    N23 C24 N25 C26 . . . . 3.3(3) ?
    C24 N25 C26 N26 . . . . -176.66(18) ?
    C24 N25 C26 N21 . . . . 2.4(3) ?
    C22 N21 C26 N26 . . . . 172.65(18) ?
    Ag1 N21 C26 N26 . . . . -23.8(2) ?
    C22 N21 C26 N25 . . . . -6.4(3) ?
    Ag1 N21 C26 N25 . . . . 157.10(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N12 H12A N23 1_645 0.83(3) 2.21(3) 3.032(2) 177(3)
    N12 H12B O1 2_756 0.82(3) 2.23(3) 2.901(2) 139(3)
    N12 H12B O2 2_756 0.82(3) 2.52(3) 3.201(2) 141(3)
    N14 H14A O1 2_755 0.70(3) 2.27(3) 2.969(2) 170(3)
    N14 H14B O3 1_645 0.77(3) 2.26(3) 3.012(2) 165(3)
    N16 H16A N25 1_554 0.81(3) 2.20(3) 3.013(2) 176(3)
    N16 H16B O3 . 0.84(3) 2.22(3) 2.909(2) 139(2)
    N16 H16B O2 . 0.84(3) 2.54(3) 3.271(2) 146(2)
    N22 H22A N13 1_465 0.87(3) 2.18(3) 3.041(2) 170(2)
    N22 H22B O3 . 0.84(3) 2.38(3) 3.013(2) 132(2)
    N22 H22B O2 . 0.84(3) 2.46(3) 2.982(2) 121(2)
    N24 H24A O3 1_556 0.75(3) 2.31(3) 3.044(2) 163(3)
    N24 H24B O1 2_666 0.81(3) 2.25(3) 3.016(2) 160(2)
    N26 H26A O1 2_756 0.81(3) 2.48(3) 2.972(2) 120(2)
    N26 H26B N15 1_556 0.83(3) 2.21(3) 3.034(2) 174(3)
data_global
_journal_date_recd_electronic     2009-03-11
_journal_date_accepted     2009-04-06
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     m198
_journal_page_last     m200
_journal_paper_category     FM
_journal_coeditor_code     DN3109
_publ_contact_author_name     'Al-shima'a A. Massoud'
_publ_contact_author_address
;
Physical Chemistry
Department of Chemical and Biological Engineering
Chalmers University of Technology
SE-41296 Göteborg
Sweden
;
_publ_contact_author_email     shimo@chalmers.se
_publ_contact_author_fax     '46 - 31 772 38 5'
_publ_contact_author_phone     '46 - 31 772 28 7'
_publ_section_title
;
Bis(1,3,5-triazine-2,4,6-triamine-κN¹)silver(I) nitrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Massoud, Al-shima'a A.'
;
Physical Chemistry
Department of Chemical and Biological Engineering
Chalmers University of Technology
SE-41296 Göteborg
Sweden
;
    'Langer, Vratislav'
;
Environmental Inorganic Chemistry
Department of Chemical and Biological Engineering
Chalmers University of Technology
SE-41296 Göteborg
Sweden
;
