#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:18:58 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143323 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/93/1519379.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_1519379
loop_
_publ_author_name
'Bedin, Michele'
'Karim, Alavi'
'Reitti, Marcus'
'Carlsson, Anna-Carin C.'
'Topić, Filip'
'Cetina, Mario'
'Pan, Fangfang'
'Havel, Vaclav'
'Al-Ameri, Fatima'
'Sindelar, Vladimir'
'Rissanen, Kari'
'Gräfenstein, Jürgen'
'Erdélyi, Máté'
_publ_section_title
;
 Counterion influence on the N--I--N halogen bond
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              3746
_journal_paper_doi               10.1039/C5SC01053E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C15 H15 Ag2 N5 O6'
_chemical_formula_sum            'C15 H15 Ag2 N5 O6'
_chemical_formula_weight         577.06
_chemical_name_systematic        '[bis(pyridine)silver]nitrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-01-22T20:13:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                82.991(4)
_cell_angle_beta                 83.259(4)
_cell_angle_gamma                76.743(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4958(3)
_cell_length_b                   10.0405(5)
_cell_length_c                   12.7988(6)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    170.0(1)
_cell_measurement_theta_max      28.657
_cell_measurement_theta_min      2.496
_cell_volume                     926.59(8)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      170.0(1)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5220
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+0.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                3010
_reflns_number_total             3424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc01053e2.cif
_cod_data_source_block           7-Ag
_cod_depositor_comments
'Adding full bibliography for 1519367--1519381.cif.'
_cod_database_code               1519379
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_calc_flag
Ag1 Ag 0.21093(4) 0.58769(2) 0.58565(2) 0.03980(10) Uani 1 d
N1 N 0.2027(4) 0.4078(3) 0.6948(2) 0.0306(6) Uani 1 d
N2 N 0.2124(4) 0.7811(2) 0.4928(2) 0.0316(6) Uani 1 d
C1 C 0.0803(5) 0.4089(3) 0.7800(3) 0.0348(8) Uani 1 d
H1 H -0.001 0.4935 0.7946 0.042 Uiso 1 calc
C2 C 0.0671(5) 0.2928(4) 0.8473(3) 0.0404(8) Uani 1 d
H2 H -0.0195 0.298 0.9079 0.049 Uiso 1 calc
C3 C 0.1807(5) 0.1699(4) 0.8254(3) 0.0436(9) Uani 1 d
H3 H 0.1726 0.0882 0.8699 0.052 Uiso 1 calc
C4 C 0.3064(5) 0.1667(3) 0.7382(3) 0.0442(9) Uani 1 d
H4 H 0.3861 0.0824 0.7214 0.053 Uiso 1 calc
C5 C 0.3164(5) 0.2869(3) 0.6751(3) 0.0368(8) Uani 1 d
H5 H 0.4061 0.2843 0.616 0.044 Uiso 1 calc
C6 C 0.2722(5) 0.8842(3) 0.5251(3) 0.0366(8) Uani 1 d
H6 H 0.3223 0.8707 0.5914 0.044 Uiso 1 calc
C7 C 0.2633(5) 1.0088(3) 0.4653(3) 0.0410(9) Uani 1 d
H7 H 0.3069 1.0797 0.4903 0.049 Uiso 1 calc
C8 C 0.1915(5) 1.0302(3) 0.3697(3) 0.0387(8) Uani 1 d
H8 H 0.184 1.1156 0.3275 0.046 Uiso 1 calc
C9 C 0.1304(5) 0.9250(3) 0.3361(3) 0.0392(8) Uani 1 d
H9 H 0.0807 0.9365 0.2698 0.047 Uiso 1 calc
C10 C 0.1419(5) 0.8033(3) 0.3992(3) 0.0370(8) Uani 1 d
H10 H 0.098 0.7316 0.3755 0.044 Uiso 1 calc
Ag2 Ag 0.41568(4) 0.59006(3) 0.78740(2) 0.04224(10) Uani 1 d
N3 N 0.4575(4) 0.3975(3) 0.9006(2) 0.0321(6) Uani 1 d
C11 C 0.5962(5) 0.2885(3) 0.8830(3) 0.0411(8) Uani 1 d
H11 H 0.6757 0.2933 0.8198 0.049 Uiso 1 calc
C12 C 0.6290(5) 0.1714(4) 0.9511(3) 0.0505(10) Uani 1 d
H12 H 0.7296 0.0974 0.9358 0.061 Uiso 1 calc
C13 C 0.5125(6) 0.1631(4) 1.0426(3) 0.0488(10) Uani 1 d
H13 H 0.5317 0.083 1.0913 0.059 Uiso 1 calc
C14 C 0.3677(5) 0.2729(3) 1.0625(3) 0.0398(8) Uani 1 d
H14 H 0.2846 0.2692 1.1242 0.048 Uiso 1 calc
C15 C 0.3472(5) 0.3878(3) 0.9903(3) 0.0338(7) Uani 1 d
H15 H 0.2497 0.4642 1.0049 0.041 Uiso 1 calc
N4 N 0.7102(4) 0.6059(3) 0.6149(2) 0.0356(6) Uani 1 d
O1 O 0.6606(5) 0.6801(3) 0.6878(2) 0.0741(10) Uani 1 d
O2 O 0.6240(4) 0.5154(3) 0.6106(2) 0.0655(9) Uani 1 d
O3 O 0.8377(4) 0.6228(3) 0.5481(2) 0.0613(8) Uani 1 d
N5 N 0.0980(4) 0.7985(3) 0.8584(2) 0.0353(6) Uani 1 d
O4 O 0.2189(4) 0.8201(3) 0.7853(2) 0.0499(7) Uani 1 d
O5 O 0.0985(4) 0.6775(2) 0.8953(2) 0.0538(7) Uani 1 d
O6 O -0.0161(3) 0.8958(2) 0.8938(2) 0.0475(7) Uani 1 d
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
N2 Ag1 N1 173.19(10)
N2 Ag1 Ag2 106.45(7)
N1 Ag1 Ag2 68.45(7)
C1 N1 C5 117.7(3)
C1 N1 Ag1 122.3(2)
C5 N1 Ag1 119.9(2)
C10 N2 C6 117.6(3)
C10 N2 Ag1 118.4(2)
C6 N2 Ag1 123.9(2)
N1 C1 C2 122.9(3)
N1 C1 H1 118.6
C2 C1 H1 118.6
C3 C2 C1 119.0(3)
C3 C2 H2 120.5
C1 C2 H2 120.5
C2 C3 C4 118.9(3)
C2 C3 H3 120.6
C4 C3 H3 120.6
C3 C4 C5 119.5(3)
C3 C4 H4 120.2
C5 C4 H4 120.2
N1 C5 C4 122.0(3)
N1 C5 H5 119
C4 C5 H5 119
N2 C6 C7 122.1(3)
N2 C6 H6 119
C7 C6 H6 119
C8 C7 C6 119.8(3)
C8 C7 H7 120.1
C6 C7 H7 120.1
C7 C8 C9 118.4(3)
C7 C8 H8 120.8
C9 C8 H8 120.8
C10 C9 C8 119.4(3)
C10 C9 H9 120.3
C8 C9 H9 120.3
N2 C10 C9 122.7(3)
N2 C10 H10 118.6
C9 C10 H10 118.6
N3 Ag2 O1 124.28(11)
N3 Ag2 O4 136.46(9)
O1 Ag2 O4 90.66(10)
N3 Ag2 Ag1 117.13(7)
O1 Ag2 Ag1 93.66(8)
O4 Ag2 Ag1 81.07(6)
C15 N3 C11 116.9(3)
C15 N3 Ag2 121.2(2)
C11 N3 Ag2 121.9(2)
N3 C11 C12 123.7(4)
N3 C11 H11 118.2
C12 C11 H11 118.2
C11 C12 C13 118.5(4)
C11 C12 H12 120.8
C13 C12 H12 120.8
C14 C13 C12 119.2(3)
C14 C13 H13 120.4
C12 C13 H13 120.4
C15 C14 C13 118.3(4)
C15 C14 H14 120.9
C13 C14 H14 120.9
N3 C15 C14 123.5(3)
N3 C15 H15 118.3
C14 C15 H15 118.3
O1 N4 O3 121.5(3)
O1 N4 O2 117.1(3)
O3 N4 O2 121.4(3)
N4 O1 Ag2 104.1(2)
O6 N5 O5 121.0(3)
O6 N5 O4 120.3(3)
O5 N5 O4 118.6(3)
N5 O4 Ag2 99.59(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ag1 N2 2.152(2)
Ag1 N1 2.152(2)
Ag1 Ag2 3.1600(4)
N1 C1 1.340(4)
N1 C5 1.346(4)
N2 C10 1.339(4)
N2 C6 1.343(4)
C1 C2 1.378(5)
C1 H1 0.95
C2 C3 1.368(5)
C2 H2 0.95
C3 C4 1.373(5)
C3 H3 0.95
C4 C5 1.379(5)
C4 H4 0.95
C5 H5 0.95
C6 C7 1.378(4)
C6 H6 0.95
C7 C8 1.368(5)
C7 H7 0.95
C8 C9 1.374(4)
C8 H8 0.95
C9 C10 1.372(5)
C9 H9 0.95
C10 H10 0.95
Ag2 N3 2.255(3)
Ag2 O1 2.397(3)
Ag2 O4 2.437(3)
N3 C15 1.341(4)
N3 C11 1.346(4)
C11 C12 1.367(5)
C11 H11 0.95
C12 C13 1.383(6)
C12 H12 0.95
C13 C14 1.383(5)
C13 H13 0.95
C14 C15 1.378(5)
C14 H14 0.95
C15 H15 0.95
N4 O1 1.234(4)
N4 O3 1.233(4)
N4 O2 1.240(3)
N5 O6 1.235(3)
N5 O5 1.248(3)
N5 O4 1.259(4)
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
C5 N1 C1 C2 0.1(5)
Ag1 N1 C1 C2 176.4(2)
N1 C1 C2 C3 -1.5(5)
C1 C2 C3 C4 1.2(5)
C2 C3 C4 C5 0.4(5)
C1 N1 C5 C4 1.5(5)
Ag1 N1 C5 C4 -174.9(3)
C3 C4 C5 N1 -1.8(5)
C10 N2 C6 C7 -0.2(5)
Ag1 N2 C6 C7 -177.1(3)
N2 C6 C7 C8 0.1(5)
C6 C7 C8 C9 -0.2(5)
C7 C8 C9 C10 0.5(5)
C6 N2 C10 C9 0.5(5)
Ag1 N2 C10 C9 177.6(3)
C8 C9 C10 N2 -0.7(6)
C15 N3 C11 C12 -0.2(5)
Ag2 N3 C11 C12 178.2(3)
N3 C11 C12 C13 0.8(6)
C11 C12 C13 C14 -0.1(6)
C12 C13 C14 C15 -1.0(5)
C11 N3 C15 C14 -1.1(5)
Ag2 N3 C15 C14 -179.5(3)
C13 C14 C15 N3 1.7(5)
O3 N4 O1 Ag2 -179.2(3)
O2 N4 O1 Ag2 2.2(4)
O6 N5 O4 Ag2 169.3(3)
O5 N5 O4 Ag2 -9.3(3)
