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#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012030.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_7012030
loop_
_publ_author_name
'Richardson, Chris'
'Steel, Peter J.'
_publ_section_title
;
 Benzotriazole as a structural component in chelating and bridging
 heterocyclic ligands; ruthenium, palladium, copper and silver
 complexes
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              992
_journal_paper_doi               10.1039/b206990c
_journal_year                    2003
_chemical_formula_sum            'C15 H13 Ag N8 O3'
_chemical_formula_weight         461.20
_chemical_name_systematic
;
?
;
_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                92.28(1)
_cell_angle_beta                 105.92(1)
_cell_angle_gamma                115.69(1)
_cell_formula_units_Z            2
_cell_length_a                   9.212(1)
_cell_length_b                   9.307(1)
_cell_length_c                   11.849(1)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      33
_cell_volume                     865.47(19)
_computing_cell_refinement       xscans
_computing_data_collection       xscans
_computing_data_reduction        xscans
_computing_molecular_graphics    xp
_computing_publication_material  xcif
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Seimens P4s'
_diffrn_measurement_method       omega
_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    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4400
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0281
_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)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0693
_reflns_number_observed          3561
_reflns_number_total             4150
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b206990c.txt
_cod_data_source_block           3cr3(complex20)
_cod_original_cell_volume        865.5(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7012030
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.36804(2) 0.59286(2) 0.322942(17) 0.03053(7) Uani 1 1 d . . .
N1 N -0.1743(2) 0.3023(2) 0.22550(17) 0.0239(4) Uani 1 1 d . . .
N2 N -0.0232(2) 0.3922(2) 0.20846(18) 0.0274(4) Uani 1 1 d . . .
N3 N 0.0971(2) 0.4222(2) 0.30832(18) 0.0276(4) Uani 1 1 d . . .
C3A C 0.0255(3) 0.3538(3) 0.3935(2) 0.0239(4) Uani 1 1 d . . .
C4 C 0.1005(3) 0.3537(3) 0.5135(2) 0.0297(5) Uani 1 1 d . . .
H4 H 0.2205 0.4054 0.5505 0.036 Uiso 1 1 calc R . .
C5 C -0.0090(3) 0.2749(3) 0.5744(2) 0.0349(5) Uani 1 1 d . . .
H5 H 0.0367 0.2720 0.6561 0.042 Uiso 1 1 calc R . .
C6 C -0.1868(3) 0.1981(3) 0.5202(2) 0.0347(5) Uani 1 1 d . . .
H6 H -0.2571 0.1460 0.5667 0.042 Uiso 1 1 calc R . .
C7 C -0.2623(3) 0.1958(3) 0.4023(2) 0.0287(5) Uani 1 1 d . . .
H7 H -0.3824 0.1431 0.3654 0.034 Uiso 1 1 calc R . .
C7A C -0.1502(3) 0.2764(2) 0.3404(2) 0.0226(4) Uani 1 1 d . . .
C1 C -0.3294(3) 0.2738(3) 0.1328(2) 0.0262(4) Uani 1 1 d . . .
H1A H -0.3154 0.2626 0.0535 0.031 Uiso 1 1 calc R . .
H1B H -0.4250 0.1716 0.1364 0.031 Uiso 1 1 calc R . .
N1' N -0.3677(2) 0.4071(2) 0.14814(16) 0.0228(4) Uani 1 1 d . . .
N2' N -0.4717(2) 0.3986(2) 0.21212(17) 0.0253(4) Uani 1 1 d . . .
N3' N -0.4738(2) 0.5371(2) 0.22320(18) 0.0271(4) Uani 1 1 d . . .
C3A' C -0.3679(3) 0.6403(3) 0.1676(2) 0.0247(4) Uani 1 1 d . . .
C4' C -0.3248(3) 0.8017(3) 0.1573(2) 0.0305(5) Uani 1 1 d . . .
H4' H -0.3715 0.8594 0.1903 0.037 Uiso 1 1 calc R . .
C5' C -0.2114(3) 0.8726(3) 0.0970(2) 0.0345(5) Uani 1 1 d . . .
H5' H -0.1800 0.9817 0.0871 0.041 Uiso 1 1 calc R . .
C6' C -0.1404(3) 0.7876(3) 0.0496(2) 0.0343(5) Uani 1 1 d . . .
H6' H -0.0616 0.8421 0.0094 0.041 Uiso 1 1 calc R . .
C7' C -0.1803(3) 0.6297(3) 0.0591(2) 0.0296(5) Uani 1 1 d . . .
H7' H -0.1317 0.5731 0.0272 0.036 Uiso 1 1 calc R . .
C7A' C -0.2978(3) 0.5576(3) 0.11933(19) 0.0230(4) Uani 1 1 d . . .
N5 N 0.3154(2) 0.8278(2) 0.16349(17) 0.0249(4) Uani 1 1 d . . .
O1 O 0.2540(3) 0.6835(2) 0.11804(17) 0.0406(4) Uani 1 1 d . . .
O2 O 0.3813(3) 0.8684(2) 0.27422(16) 0.0414(4) Uani 1 1 d . . .
O3 O 0.3147(3) 0.9312(2) 0.10033(17) 0.0401(4) Uani 1 1 d . . .
N4 N 0.5576(3) 0.7231(3) 0.5094(2) 0.0435(6) Uani 1 1 d . . .
C2 C 0.6589(3) 0.7902(3) 0.5980(2) 0.0342(5) Uani 1 1 d . . .
C3 C 0.7912(4) 0.8780(3) 0.7113(2) 0.0388(6) Uani 1 1 d . . .
H3A H 0.8111 0.8008 0.7592 0.058 Uiso 1 1 calc R . .
H3B H 0.7552 0.9417 0.7545 0.058 Uiso 1 1 calc R . .
H3C H 0.8965 0.9509 0.6969 0.058 Uiso 1 1 calc R . .
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
N3 Ag1 N4 117.84(8) . . ?
N3 Ag1 N3' 124.93(7) . 1_655 ?
N4 Ag1 N3' 104.04(8) . 1_655 ?
N2 N1 C7A 110.81(18) . . ?
N2 N1 C1 118.41(18) . . ?
C7A N1 C1 129.76(18) . . ?
N3 N2 N1 107.81(18) . . ?
N2 N3 C3A 109.40(18) . . ?
N2 N3 Ag1 118.72(14) . . ?
C3A N3 Ag1 131.32(16) . . ?
N3 C3A C7A 107.8(2) . . ?
N3 C3A C4 131.1(2) . . ?
C7A C3A C4 121.1(2) . . ?
C5 C4 C3A 116.2(2) . . ?
C4 C5 C6 122.2(2) . . ?
C7 C6 C5 122.3(2) . . ?
C6 C7 C7A 115.4(2) . . ?
N1 C7A C3A 104.21(19) . . ?
N1 C7A C7 133.0(2) . . ?
C3A C7A C7 122.8(2) . . ?
N1' C1 N1 110.17(18) . . ?
N2' N1' C7A' 110.53(18) . . ?
N2' N1' C1 119.49(18) . . ?
C7A' N1' C1 129.47(19) . . ?
N3' N2' N1' 108.24(18) . . ?
N2' N3' C3A' 109.06(19) . . ?
N2' N3' Ag1 123.71(14) . 1_455 ?
C3A' N3' Ag1 127.22(15) . 1_455 ?
N3' C3A' C7A' 108.1(2) . . ?
N3' C3A' C4' 130.8(2) . . ?
C7A' C3A' C4' 121.1(2) . . ?
C5' C4' C3A' 116.5(2) . . ?
C4' C5' C6' 121.7(2) . . ?
C7' C6' C5' 122.7(2) . . ?
C6' C7' C7A' 115.2(2) . . ?
N1' C7A' C3A' 104.03(19) . . ?
N1' C7A' C7' 133.2(2) . . ?
C3A' C7A' C7' 122.7(2) . . ?
O1 N5 O3 120.9(2) . . ?
O1 N5 O2 118.6(2) . . ?
O3 N5 O2 120.4(2) . . ?
C2 N4 Ag1 175.6(2) . . ?
N4 C2 C3 179.1(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
Ag1 N3 2.2554(19) . ?
Ag1 N4 2.288(2) . ?
Ag1 N3' 2.3108(19) 1_655 ?
N1 N2 1.355(2) . ?
N1 C7A 1.367(3) . ?
N1 C1 1.452(3) . ?
N2 N3 1.301(3) . ?
N3 C3A 1.382(3) . ?
C3A C7A 1.389(3) . ?
C3A C4 1.400(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.406(4) . ?
C6 C7 1.374(4) . ?
C7 C7A 1.398(3) . ?
C1 N1' 1.447(3) . ?
N1' N2' 1.355(2) . ?
N1' C7A' 1.367(3) . ?
N2' N3' 1.300(3) . ?
N3' C3A' 1.378(3) . ?
N3' Ag1 2.3108(19) 1_455 ?
C3A' C7A' 1.391(3) . ?
C3A' C4' 1.398(3) . ?
C4' C5' 1.373(4) . ?
C5' C6' 1.408(4) . ?
C6' C7' 1.370(4) . ?
C7' C7A' 1.401(3) . ?
N5 O1 1.237(3) . ?
N5 O3 1.243(3) . ?
N5 O2 1.248(3) . ?
N4 C2 1.126(3) . ?
C2 C3 1.452(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7A N1 N2 N3 1.1(2) . . . . ?
C1 N1 N2 N3 170.65(19) . . . . ?
N1 N2 N3 C3A -0.9(2) . . . . ?
N1 N2 N3 Ag1 -173.33(13) . . . . ?
N4 Ag1 N3 N2 155.87(16) . . . . ?
N3' Ag1 N3 N2 -69.43(18) 1_655 . . . ?
N4 Ag1 N3 C3A -14.6(2) . . . . ?
N3' Ag1 N3 C3A 120.14(19) 1_655 . . . ?
N2 N3 C3A C7A 0.4(2) . . . . ?
Ag1 N3 C3A C7A 171.54(15) . . . . ?
N2 N3 C3A C4 -179.3(2) . . . . ?
Ag1 N3 C3A C4 -8.2(4) . . . . ?
N3 C3A C4 C5 179.1(2) . . . . ?
C7A C3A C4 C5 -0.6(3) . . . . ?
C3A C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C7A -0.6(4) . . . . ?
N2 N1 C7A C3A -0.8(2) . . . . ?
C1 N1 C7A C3A -168.8(2) . . . . ?
N2 N1 C7A C7 178.5(2) . . . . ?
C1 N1 C7A C7 10.5(4) . . . . ?
N3 C3A C7A N1 0.2(2) . . . . ?
C4 C3A C7A N1 -180.0(2) . . . . ?
N3 C3A C7A C7 -179.2(2) . . . . ?
C4 C3A C7A C7 0.6(3) . . . . ?
C6 C7 C7A N1 -179.2(2) . . . . ?
C6 C7 C7A C3A 0.0(3) . . . . ?
N2 N1 C1 N1' -85.5(2) . . . . ?
C7A N1 C1 N1' 81.7(3) . . . . ?
N1 C1 N1' N2' -92.7(2) . . . . ?
N1 C1 N1' C7A' 78.3(3) . . . . ?
C7A' N1' N2' N3' 1.3(2) . . . . ?
C1 N1' N2' N3' 173.96(18) . . . . ?
N1' N2' N3' C3A' -0.9(2) . . . . ?
N1' N2' N3' Ag1 179.47(13) . . . 1_455 ?
N2' N3' C3A' C7A' 0.2(3) . . . . ?
Ag1 N3' C3A' C7A' 179.81(14) 1_455 . . . ?
N2' N3' C3A' C4' -178.4(2) . . . . ?
Ag1 N3' C3A' C4' 1.2(3) 1_455 . . . ?
N3' C3A' C4' C5' 178.8(2) . . . . ?
C7A' C3A' C4' C5' 0.3(3) . . . . ?
C3A' C4' C5' C6' -0.9(4) . . . . ?
C4' C5' C6' C7' 0.7(4) . . . . ?
C5' C6' C7' C7A' 0.2(4) . . . . ?
N2' N1' C7A' C3A' -1.1(2) . . . . ?
C1 N1' C7A' C3A' -172.8(2) . . . . ?
N2' N1' C7A' C7' 177.5(2) . . . . ?
C1 N1' C7A' C7' 5.8(4) . . . . ?
N3' C3A' C7A' N1' 0.5(2) . . . . ?
C4' C3A' C7A' N1' 179.3(2) . . . . ?
N3' C3A' C7A' C7' -178.3(2) . . . . ?
C4' C3A' C7A' C7' 0.5(3) . . . . ?
C6' C7' C7A' N1' -179.2(2) . . . . ?
C6' C7' C7A' C3A' -0.8(3) . . . . ?
N3 Ag1 N4 C2 169(3) . . . . ?
N3' Ag1 N4 C2 26(3) 1_655 . . . ?
Ag1 N4 C2 C3 22(23) . . . . ?
