#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/91/2209176.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_2209176
loop_
_publ_author_name
'Wang, Jian'
'Ren, Qing'
'Huang, Mei-Hua'
'Chen, Yun'
'Liu, Ping'
_publ_section_title
;
 A triclinic polymorph of
 bis[μ-1-(2-pyridylmethyl)-1H-benzotriazole]bis[nitratosilver(I)]
;
_journal_coeditor_code           HB2033
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1348
_journal_page_last               m1349
_journal_paper_doi               10.1107/S1600536806015546
_journal_volume                  62
_journal_year                    2006
_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-1-(2-pyridylmethyl)-1H-benzotriazole]bis[nitratosilver(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                109.898(8)
_cell_angle_beta                 101.234(3)
_cell_angle_gamma                101.797(4)
_cell_formula_units_Z            1
_cell_length_a                   8.914(5)
_cell_length_b                   9.020(6)
_cell_length_c                   9.505(6)
_cell_measurement_reflns_used    1572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_cell_volume                     673.8(7)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       ω
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5247
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0400
_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)+(0.0284P)²+0.95P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2412
_reflns_number_total             3046
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209176
_cod_database_fobs_code          2209176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O O3 0.1927(5) 0.2919(4) 0.6869(4) 0.0886(11) Uani d . 1
C C5 0.7464(4) 1.0462(5) 0.5538(4) 0.0502(9) Uani d . 1
H H5 0.7846 0.9621 0.4994 0.060 Uiso calc R 1
C C4 0.7702(5) 1.1918(6) 0.5358(5) 0.0601(10) Uani d . 1
H H4 0.8271 1.2076 0.4672 0.072 Uiso calc R 1
C C3 0.7124(5) 1.3192(5) 0.6165(5) 0.0591(10) Uani d . 1
H H3A 0.7316 1.4159 0.5991 0.071 Uiso calc R 1
C C2 0.6290(4) 1.3055(5) 0.7195(4) 0.0484(8) Uani d . 1
H H2 0.5914 1.3903 0.7733 0.058 Uiso calc R 1
C C6 0.6612(4) 1.0316(4) 0.6589(4) 0.0378(7) Uani d . 1
C C1 0.6030(4) 1.1568(4) 0.7400(4) 0.0379(7) Uani d . 1
N N3 0.5264(3) 1.1043(4) 0.8333(3) 0.0434(7) Uani d . 1
Ag Ag1 0.58099(4) 0.75635(4) 0.99602(4) 0.06602(14) Uani d . 1
O O1 0.3484(4) 0.4920(4) 0.8934(3) 0.0739(9) Uani d . 1
N N4 0.7906(3) 0.7452(4) 0.9039(3) 0.0438(7) Uani d . 1
N N1 0.6143(3) 0.9106(3) 0.7087(3) 0.0410(6) Uani d . 1
N N2 0.5337(4) 0.9551(4) 0.8137(3) 0.0453(7) Uani d . 1
N N5 0.2847(4) 0.4326(4) 0.7501(4) 0.0495(7) Uani d . 1
C C8 0.7949(4) 0.7514(4) 0.7663(4) 0.0402(7) Uani d . 1
O O2 0.3166(4) 0.5132(4) 0.6728(4) 0.0797(9) Uani d . 1
C C7 0.6419(4) 0.7485(4) 0.6632(4) 0.0450(8) Uani d . 1
H H7A 0.6460 0.7112 0.5559 0.054 Uiso calc R 1
H H7B 0.5528 0.6702 0.6684 0.054 Uiso calc R 1
C C12 0.9219(5) 0.7361(5) 0.9930(4) 0.0595(10) Uani d . 1
H H12 0.9206 0.7328 1.0895 0.071 Uiso calc R 1
C C9 0.9301(5) 0.7524(5) 0.7167(5) 0.0578(10) Uani d . 1
H H9 0.9309 0.7596 0.6215 0.069 Uiso calc R 1
C C11 1.0583(5) 0.7313(6) 0.9470(5) 0.0715(13) Uani d . 1
H H11 1.1459 0.7206 1.0098 0.086 Uiso calc R 1
C C10 1.0642(5) 0.7425(7) 0.8094(5) 0.0729(13) Uani d . 1
H H10 1.1569 0.7434 0.7782 0.087 Uiso calc R 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
C4 C5 C6 . . 115.5(3) ?
C4 C5 H5 . . 122.2 ?
C6 C5 H5 . . 122.2 ?
C5 C4 C3 . . 122.7(4) ?
C5 C4 H4 . . 118.6 ?
C3 C4 H4 . . 118.6 ?
C2 C3 C4 . . 122.0(4) ?
C2 C3 H3A . . 119.0 ?
C4 C3 H3A . . 119.0 ?
C3 C2 C1 . . 116.4(3) ?
C3 C2 H2 . . 121.8 ?
C1 C2 H2 . . 121.8 ?
N1 C6 C5 . . 133.5(3) ?
N1 C6 C1 . . 104.0(3) ?
C5 C6 C1 . . 122.5(3) ?
N3 C1 C6 . . 107.9(3) ?
N3 C1 C2 . . 131.2(3) ?
C6 C1 C2 . . 120.9(3) ?
N2 N3 C1 . . 109.1(3) ?
N2 N3 Ag1 . 2_677 123.0(2) n
C1 N3 Ag1 . 2_677 127.8(2) n
N3 Ag1 N4 2_677 . 148.45(12) yes
N3 Ag1 O1 2_677 . 93.29(12) yes
N4 Ag1 O1 . . 117.89(11) yes
N5 O1 Ag1 . . 114.9(3) n
C8 N4 C12 . . 118.0(3) ?
C8 N4 Ag1 . . 123.8(2) n
C12 N4 Ag1 . . 118.2(2) n
N2 N1 C6 . . 111.4(3) ?
N2 N1 C7 . . 120.1(3) ?
C6 N1 C7 . . 128.6(3) ?
N3 N2 N1 . . 107.6(3) ?
O3 N5 O2 . . 120.8(4) ?
O3 N5 O1 . . 119.2(4) ?
O2 N5 O1 . . 120.0(4) ?
N4 C8 C9 . . 122.0(3) ?
N4 C8 C7 . . 116.9(3) ?
C9 C8 C7 . . 121.1(3) ?
N1 C7 C8 . . 112.4(3) n
N1 C7 H7A . . 109.1 ?
C8 C7 H7A . . 109.1 ?
N1 C7 H7B . . 109.1 ?
C8 C7 H7B . . 109.1 ?
H7A C7 H7B . . 107.9 ?
N4 C12 C11 . . 122.4(4) ?
N4 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
C8 C9 C10 . . 119.3(4) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C10 C11 C12 . . 119.5(4) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C11 C10 C9 . . 118.7(4) ?
C11 C10 H10 . . 120.7 ?
C9 C10 H10 . . 120.7 ?
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
O3 N5 . 1.228(4) ?
C5 C4 . 1.361(6) ?
C5 C6 . 1.392(4) ?
C5 H5 . 0.9300 ?
C4 C3 . 1.404(6) ?
C4 H4 . 0.9300 ?
C3 C2 . 1.362(5) ?
C3 H3A . 0.9300 ?
C2 C1 . 1.400(5) ?
C2 H2 . 0.9300 ?
C6 N1 . 1.353(4) ?
C6 C1 . 1.393(4) ?
C1 N3 . 1.367(4) ?
N3 N2 . 1.312(4) ?
N3 Ag1 2_677 2.199(3) n
Ag1 N3 2_677 2.199(3) yes
Ag1 N4 . 2.218(3) yes
Ag1 O1 . 2.558(4) yes
O1 N5 . 1.242(4) ?
N4 C8 . 1.336(4) ?
N4 C12 . 1.340(5) ?
N1 N2 . 1.341(4) ?
N1 C7 . 1.464(4) ?
N5 O2 . 1.229(4) ?
C8 C9 . 1.376(5) ?
C8 C7 . 1.506(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C12 C11 . 1.374(6) ?
C12 H12 . 0.9300 ?
C9 C10 . 1.379(6) ?
C9 H9 . 0.9300 ?
C11 C10 . 1.355(6) ?
C11 H11 . 0.9300 ?
C10 H10 . 0.9300 ?
