#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/00/2220005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220005
loop_
_publ_author_name
'Hu, Min'
'Ma, Song-Tao'
'Guo, Liang-Qi'
'Sun, Guang-Hui'
'Fang, Shao-Ming'
_publ_section_title
;
 Bis[μ-2-(3-pyridylmethyl)-2H-benzotriazole]bis[nitratosilver(I)]
;
_journal_coeditor_code           SU2070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1473
_journal_page_last               m1474
_journal_paper_doi               10.1107/S160053680803479X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ag2 (N O3)2 (C12 H10 N4)2]'
_chemical_formula_moiety         'C24 H20 Ag2 N10 O6'
_chemical_formula_sum            'C24 H20 Ag2 N10 O6'
_chemical_formula_weight         760.24
_chemical_name_systematic
;
Bis[μ-2-(3-pyridylmethyl)-2H-benzotriazole]bis[nitratosilver(I)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.472(2)
_cell_length_b                   8.6921(17)
_cell_length_c                   14.656(3)
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9604
_cell_measurement_theta_min      2.2926
_cell_volume                     1328.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_correction_T_min  0.7487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0212P)²+2.3034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2256
_reflns_number_total             2336
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2070.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220005
_cod_database_fobs_code          2220005
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_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
Ag Ag1 0.44311(3) 0.21531(4) 0.62448(2) 0.05524(13) Uani d . 1
C C1 0.6409(3) 0.4663(4) 0.5666(2) 0.0383(8) Uani d . 1
H H1 0.6092 0.5197 0.6146 0.046 Uiso calc R 1
C C2 0.7353(3) 0.5350(4) 0.5209(2) 0.0377(7) Uani d . 1
C C3 0.7781(4) 0.4566(5) 0.4484(3) 0.0568(10) Uani d . 1
H H3 0.8412 0.4990 0.4155 0.068 Uiso calc R 1
C C4 0.7268(5) 0.3148(5) 0.4249(3) 0.0656(12) Uani d . 1
H H4 0.7537 0.2613 0.3752 0.079 Uiso calc R 1
C C5 0.6361(4) 0.2536(4) 0.4753(3) 0.0527(10) Uani d . 1
H H5 0.6034 0.1566 0.4599 0.063 Uiso calc R 1
C C6 0.7883(4) 0.6881(4) 0.5539(2) 0.0485(9) Uani d . 1
H H61 0.7202 0.7483 0.5769 0.058 Uiso calc R 1
H H62 0.8538 0.6715 0.6043 0.058 Uiso calc R 1
C C7 0.9795(3) 0.8736(4) 0.4051(2) 0.0407(8) Uani d . 1
C C8 1.0899(4) 0.9289(5) 0.3673(3) 0.0568(10) Uani d . 1
H H8 1.1719 0.9070 0.3940 0.068 Uiso calc R 1
C C9 1.0709(4) 1.0148(5) 0.2908(3) 0.0590(11) Uani d . 1
H H9 1.1417 1.0539 0.2646 0.071 Uiso calc R 1
C C10 0.9472(4) 1.0472(5) 0.2493(3) 0.0590(11) Uani d . 1
H H10 0.9391 1.1065 0.1962 0.071 Uiso calc R 1
C C11 0.8387(4) 0.9950(5) 0.2840(2) 0.0505(9) Uani d . 1
H H11 0.7573 1.0167 0.2560 0.061 Uiso calc R 1
C C12 0.8568(3) 0.9069(4) 0.3639(2) 0.0374(7) Uani d . 1
N N1 0.7703(3) 0.8416(3) 0.41543(19) 0.0398(7) Uani d . 1
N N2 0.8434(3) 0.7743(3) 0.48214(19) 0.0405(7) Uani d . 1
N N3 0.9691(3) 0.7872(4) 0.4807(2) 0.0468(7) Uani d . 1
N N4 0.5926(3) 0.3275(3) 0.5456(2) 0.0416(7) Uani d . 1
N N5 0.4289(3) 0.4142(4) 0.8019(2) 0.0487(8) Uani d . 1
O O1 0.5156(4) 0.4675(5) 0.7624(2) 0.0997(13) Uani d . 1
O O2 0.4036(3) 0.4733(4) 0.8748(2) 0.0705(8) Uani d . 1
O O3 0.3683(3) 0.3011(4) 0.7710(2) 0.0759(10) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Ag1 N1 . 3_666 131.66(10) yes
N4 Ag1 O3 . . 127.43(11) yes
N1 Ag1 O3 3_666 . 84.66(11) yes
N4 C1 C2 . . 123.6(3) ?
N4 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C1 . . 117.4(3) ?
C3 C2 C6 . . 123.4(3) ?
C1 C2 C6 . . 119.1(3) ?
C2 C3 C4 . . 119.4(4) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C5 C4 C3 . . 119.3(4) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
N4 C5 C4 . . 122.5(4) ?
N4 C5 H5 . . 118.8 ?
C4 C5 H5 . . 118.8 ?
N2 C6 C2 . . 112.5(3) ?
N2 C6 H61 . . 109.1 ?
C2 C6 H61 . . 109.1 ?
N2 C6 H62 . . 109.1 ?
C2 C6 H62 . . 109.1 ?
H61 C6 H62 . . 107.8 ?
N3 C7 C12 . . 109.2(3) ?
N3 C7 C8 . . 130.0(4) ?
C12 C7 C8 . . 120.9(3) ?
C9 C8 C7 . . 116.9(4) ?
C9 C8 H8 . . 121.5 ?
C7 C8 H8 . . 121.5 ?
C8 C9 C10 . . 122.0(4) ?
C8 C9 H9 . . 119.0 ?
C10 C9 H9 . . 119.0 ?
C11 C10 C9 . . 122.4(4) ?
C11 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
C10 C11 C12 . . 116.2(4) ?
C10 C11 H11 . . 121.9 ?
C12 C11 H11 . . 121.9 ?
N1 C12 C11 . . 130.6(3) ?
N1 C12 C7 . . 107.9(3) ?
C11 C12 C7 . . 121.5(3) ?
N2 N1 C12 . . 103.1(3) ?
N2 N1 Ag1 . 3_666 125.0(2) ?
C12 N1 Ag1 . 3_666 129.0(2) ?
N1 N2 N3 . . 117.4(3) ?
N1 N2 C6 . . 121.5(3) ?
N3 N2 C6 . . 121.1(3) ?
N2 N3 C7 . . 102.5(3) ?
C5 N4 C1 . . 117.8(3) ?
C5 N4 Ag1 . . 119.5(2) ?
C1 N4 Ag1 . . 122.6(2) ?
O1 N5 O3 . . 120.7(4) ?
O1 N5 O2 . . 119.0(4) ?
O3 N5 O2 . . 120.3(3) ?
N5 O3 Ag1 . . 111.5(2) ?
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 N4 . 2.253(3) yes
Ag1 N1 3_666 2.311(3) yes
Ag1 O3 . 2.468(3) yes
Ag1 O1 2_646 2.728(4) yes
Ag1 O2 2_646 2.646(3) yes
C1 N4 . 1.333(4) ?
C1 C2 . 1.381(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.372(5) ?
C2 C6 . 1.504(5) ?
C3 C4 . 1.376(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.364(6) ?
C4 H4 . 0.9300 ?
C5 N4 . 1.329(5) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.454(4) ?
C6 H61 . 0.9700 ?
C6 H62 . 0.9700 ?
C7 N3 . 1.351(5) ?
C7 C12 . 1.399(5) ?
C7 C8 . 1.412(5) ?
C8 C9 . 1.345(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.408(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.365(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.397(5) ?
C11 H11 . 0.9300 ?
C12 N1 . 1.356(4) ?
N1 N2 . 1.321(4) ?
N1 Ag1 3_666 2.311(3) ?
N2 N3 . 1.324(4) ?
N5 O1 . 1.214(4) ?
N5 O3 . 1.234(4) ?
N5 O2 . 1.236(4) ?
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
C5 H5 O2 4_565 0.93 2.59 3.365(3) 141
C6 H61 O2 2_656 0.97 2.48 3.416(5) 161
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_4
_geom_torsion
N4 C1 C2 C3 . . 2.0(5)
N4 C1 C2 C6 . . -176.4(3)
C1 C2 C3 C4 . . -0.4(6)
C6 C2 C3 C4 . . 177.9(4)
C2 C3 C4 C5 . . -1.2(7)
C3 C4 C5 N4 . . 1.6(7)
C3 C2 C6 N2 . . 25.6(5)
C1 C2 C6 N2 . . -156.1(3)
N3 C7 C8 C9 . . -179.3(4)
C12 C7 C8 C9 . . 0.3(6)
C7 C8 C9 C10 . . -0.7(6)
C8 C9 C10 C11 . . 0.5(7)
C9 C10 C11 C12 . . 0.2(6)
C10 C11 C12 N1 . . 178.7(4)
C10 C11 C12 C7 . . -0.6(5)
N3 C7 C12 N1 . . 0.6(4)
C8 C7 C12 N1 . . -179.0(3)
N3 C7 C12 C11 . . -179.9(3)
C8 C7 C12 C11 . . 0.4(5)
C11 C12 N1 N2 . . -179.6(4)
C7 C12 N1 N2 . . -0.3(4)
C11 C12 N1 Ag1 . 3_666 19.5(5)
C7 C12 N1 Ag1 . 3_666 -161.1(2)
C12 N1 N2 N3 . . -0.2(4)
Ag1 N1 N2 N3 3_666 . 161.7(2)
C12 N1 N2 C6 . . -179.6(3)
Ag1 N1 N2 C6 3_666 . -17.7(4)
C2 C6 N2 N1 . . 74.0(4)
C2 C6 N2 N3 . . -105.4(4)
N1 N2 N3 C7 . . 0.5(4)
C6 N2 N3 C7 . . 179.9(3)
C12 C7 N3 N2 . . -0.7(4)
C8 C7 N3 N2 . . 179.0(4)
C4 C5 N4 C1 . . -0.1(6)
C4 C5 N4 Ag1 . . -179.8(3)
C2 C1 N4 C5 . . -1.7(5)
C2 C1 N4 Ag1 . . 177.9(2)
N1 Ag1 N4 C5 3_666 . -68.9(3)
O3 Ag1 N4 C5 . . 169.5(3)
N1 Ag1 N4 C1 3_666 . 111.5(3)
O3 Ag1 N4 C1 . . -10.1(3)
O1 N5 O3 Ag1 . . -1.8(5)
O2 N5 O3 Ag1 . . 179.5(3)
N4 Ag1 O3 N5 . . -3.8(3)
N1 Ag1 O3 N5 3_666 . -144.1(3)
