#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100137.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_1100137
loop_
_publ_author_name
'Sawsan Salameh'
'Mohammad Abul-Haj'
'Miguel Quiros'
'Juan M. Salas'
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              824
_journal_page_last               827
_journal_paper_doi               10.1016/j.ica.2004.09.025
_journal_volume                  358
_journal_year                    2005
_chemical_formula_sum            'C10 H12 Ag2 N10 O10'
_chemical_formula_weight         648.04
_chemical_name_systematic
;
Di(nitrate)bis(mu-7,8-dihydro-7-oxo-1,2,4-triazolo[4,3-a]pyrimidine-N1,N2)
disilver(I) dihydrate
;
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5297(6)
_cell_length_b                   12.6897(8)
_cell_length_c                   6.9432(4)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.52
_cell_volume                     924.51(9)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5595
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapezoidal prism'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_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.
;
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0232
_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)+(0.0300P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                1912
_reflns_number_total             2080
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100137
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag -0.034602(16) 0.366253(14) 0.47882(3) 0.04028(9) Uani 1 1 d . . .
N1 N 0.15620(17) 0.41571(14) 0.3890(3) 0.0311(4) Uani 1 1 d . . .
N2 N 0.18306(18) 0.52354(15) 0.4143(3) 0.0345(4) Uani 1 1 d . . .
C3 C 0.2960(2) 0.54148(17) 0.3607(3) 0.0323(5) Uani 1 1 d . . .
H3 H 0.3362 0.6068 0.3644 0.039 Uiso 1 1 calc R . .
N4 N 0.34725(17) 0.44956(13) 0.2983(3) 0.0278(4) Uani 1 1 d . . .
C5 C 0.4636(2) 0.42561(18) 0.2279(3) 0.0326(5) Uani 1 1 d . . .
H5 H 0.5234 0.4780 0.2104 0.039 Uiso 1 1 calc R . .
C6 C 0.4873(2) 0.32501(19) 0.1866(4) 0.0351(5) Uani 1 1 d . . .
H6 H 0.5644 0.3079 0.1381 0.042 Uiso 1 1 calc R . .
C7 C 0.3965(2) 0.24136(17) 0.2140(3) 0.0299(4) Uani 1 1 d . . .
O7 O 0.41724(18) 0.14841(12) 0.1839(3) 0.0391(4) Uani 1 1 d . . .
N8 N 0.28107(17) 0.27263(14) 0.2769(3) 0.0299(4) Uani 1 1 d . . .
H8 H 0.2228 0.2261 0.2885 0.036 Uiso 1 1 calc R . .
C8A C 0.2569(2) 0.37471(15) 0.3210(3) 0.0263(4) Uani 1 1 d . . .
N1N N -0.18750(19) 0.16666(16) 0.5373(3) 0.0340(4) Uani 1 1 d . . .
O1N O -0.07156(17) 0.18332(16) 0.5922(3) 0.0480(4) Uani 1 1 d . . .
O2N O -0.24949(19) 0.23627(14) 0.4477(3) 0.0484(4) Uani 1 1 d . . .
O3N O -0.2380(2) 0.08141(14) 0.5736(3) 0.0508(5) Uani 1 1 d . . .
O1W O 0.1119(2) 0.11319(15) 0.3519(3) 0.0483(5) Uani 1 1 d D . .
H11W H 0.059(3) 0.115(3) 0.438(4) 0.058 Uiso 1 1 d D . .
H12W H 0.142(3) 0.0506(13) 0.369(5) 0.058 Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.03116(12) 0.03170(12) 0.05990(15) -0.00673(8) 0.01517(9) -0.00173(7)
N1 0.0279(9) 0.0223(9) 0.0441(11) -0.0045(8) 0.0088(8) -0.0015(7)
N2 0.0322(9) 0.0231(9) 0.0493(12) -0.0051(8) 0.0099(8) 0.0014(7)
C3 0.0317(11) 0.0210(10) 0.0448(13) -0.0012(9) 0.0064(9) 0.0011(8)
N4 0.0260(9) 0.0212(8) 0.0368(10) 0.0014(7) 0.0062(7) -0.0001(7)
C5 0.0262(11) 0.0298(11) 0.0432(13) 0.0015(9) 0.0107(9) -0.0021(8)
C6 0.0276(11) 0.0353(12) 0.0438(13) -0.0030(10) 0.0116(9) 0.0020(9)
C7 0.0308(11) 0.0269(10) 0.0321(11) -0.0018(8) 0.0037(9) 0.0050(8)
O7 0.0421(10) 0.0262(8) 0.0494(10) -0.0063(7) 0.0059(8) 0.0080(7)
N8 0.0287(9) 0.0209(8) 0.0408(10) -0.0032(7) 0.0070(7) -0.0016(7)
C8A 0.0263(10) 0.0221(10) 0.0310(11) 0.0003(8) 0.0047(8) -0.0006(7)
N1N 0.0350(10) 0.0288(9) 0.0395(11) -0.0023(8) 0.0112(8) 0.0003(8)
O1N 0.0328(9) 0.0547(12) 0.0571(12) -0.0004(9) 0.0074(8) -0.0028(8)
O2N 0.0527(11) 0.0334(9) 0.0587(12) 0.0067(8) 0.0027(9) 0.0060(8)
O3N 0.0523(11) 0.0296(9) 0.0721(13) 0.0072(9) 0.0143(10) -0.0054(8)
O1W 0.0492(11) 0.0317(9) 0.0674(13) 0.0017(9) 0.0251(10) -0.0025(8)
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
_geom_angle_publ_flag
N1 Ag N2 125.20(6) . 3_566 ?
N1 Ag O1N 121.04(6) . . ?
N2 Ag O1N 109.94(7) 3_566 . ?
C8A N1 N2 105.80(17) . . ?
C8A N1 Ag 139.76(15) . . ?
N2 N1 Ag 114.42(13) . . ?
C3 N2 N1 108.38(18) . . ?
C3 N2 Ag 131.29(15) . 3_566 ?
N1 N2 Ag 120.28(14) . 3_566 ?
N2 C3 N4 109.65(19) . . ?
N2 C3 H3 125.1 . . ?
N4 C3 H3 125.2 . . ?
C8A N4 C3 105.04(17) . . ?
C8A N4 C5 122.17(18) . . ?
C3 N4 C5 132.78(19) . . ?
C6 C5 N4 118.0(2) . . ?
C6 C5 H5 121.0 . . ?
N4 C5 H5 121.0 . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 118.7 . . ?
O7 C7 N8 120.3(2) . . ?
O7 C7 C6 123.7(2) . . ?
N8 C7 C6 115.91(19) . . ?
C8A N8 C7 122.00(18) . . ?
C8A N8 H8 119.0 . . ?
C7 N8 H8 119.0 . . ?
N1 C8A N8 129.4(2) . . ?
N1 C8A N4 111.12(18) . . ?
N8 C8A N4 119.50(19) . . ?
O2N N1N O3N 120.6(2) . . ?
O2N N1N O1N 119.2(2) . . ?
O3N N1N O1N 120.2(2) . . ?
N1N O1N Ag 103.45(15) . . ?
H11W O1W H12W 101(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.2423(18) . ?
Ag N2 2.2680(19) 3_566 ?
Ag O1N 2.492(2) . ?
N1 C8A 1.304(3) . ?
N1 N2 1.405(3) . ?
N2 C3 1.295(3) . ?
N2 Ag 2.2679(19) 3_566 ?
C3 N4 1.371(3) . ?
C3 H3 0.9300 . ?
N4 C8A 1.363(3) . ?
N4 C5 1.390(3) . ?
C5 C6 1.336(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(3) . ?
C6 H6 0.9300 . ?
C7 O7 1.221(3) . ?
C7 N8 1.384(3) . ?
N8 C8A 1.360(3) . ?
N8 H8 0.8600 . ?
N1N O2N 1.235(3) . ?
N1N O3N 1.240(3) . ?
N1N O1N 1.266(3) . ?
O1W H11W 0.856(10) . ?
O1W H12W 0.860(10) . ?
