#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306862.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_4306862
loop_
_publ_author_name
'Ying Wang'
'Bin Ding'
'Peng Cheng'
'Dai-Zheng Liao'
'Shi-Ping Yan'
_publ_section_title
;
Tuned Triazolatesilver(I) Luminescent Complexes from Zero- to
Three-Dimensionality Based on Bi- to Tetratopic Bridged Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2002
_journal_page_last               2010
_journal_paper_doi               10.1021/ic060855y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C7 H8 Ag N5 O4'
_chemical_formula_weight         334.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.151(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5853(16)
_cell_length_b                   13.746(2)
_cell_length_c                   14.809(2)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.47
_cell_volume                     2098.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5246
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.726795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+17.7463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                1574
_reflns_number_total             1853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060855ysi20060517_115745.cif
_cod_data_source_block           051205b
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2098.2(5)
_cod_database_code               4306862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ag1 Ag 0.96494(6) 1.13311(4) 0.47030(3) 0.0582(2) Uani 1 1 d . . .
N1 N 0.9114(6) 1.0130(4) 0.3644(3) 0.0511(14) Uani 1 1 d . . .
N2 N 0.9316(6) 0.9161(4) 0.3868(4) 0.0566(15) Uani 1 1 d . . .
N3 N 0.8213(5) 0.9270(3) 0.2427(3) 0.0452(12) Uani 1 1 d . . .
N4 N 0.6284(5) 0.7821(4) 0.0517(3) 0.0484(13) Uani 1 1 d . . .
C1 C 0.8465(7) 1.0170(4) 0.2784(4) 0.0534(17) Uani 1 1 d . . .
H1 H 0.8209 1.0743 0.2460 0.064 Uiso 1 1 calc R . .
C2 C 0.8765(9) 0.8675(5) 0.3124(5) 0.073(3) Uani 1 1 d . . .
H2 H 0.8756 0.8000 0.3083 0.087 Uiso 1 1 calc R . .
C3 C 0.7497(6) 0.9024(4) 0.1519(4) 0.0429(14) Uani 1 1 d . . .
C4 C 0.7281(7) 0.9696(5) 0.0817(4) 0.0543(17) Uani 1 1 d . . .
H4 H 0.7626 1.0320 0.0912 0.065 Uiso 1 1 calc R . .
C5 C 0.6541(8) 0.9421(5) -0.0031(4) 0.0603(19) Uani 1 1 d . . .
H5 H 0.6365 0.9862 -0.0520 0.072 Uiso 1 1 calc R . .
C6 C 0.6060(8) 0.8483(5) -0.0151(4) 0.0562(18) Uani 1 1 d . . .
H6 H 0.5555 0.8309 -0.0728 0.067 Uiso 1 1 calc R . .
C7 C 0.7008(6) 0.8089(4) 0.1352(4) 0.0466(15) Uani 1 1 d . . .
H7 H 0.7183 0.7635 0.1829 0.056 Uiso 1 1 calc R . .
N5 N 1.0000 0.3916(6) 0.7500 0.057(2) Uani 1 2 d SDU . 1
O1 O 1.0000 0.4796(9) 0.7500 0.132(13) Uani 0.33 2 d SPDU A 1
O2 O 0.9041(19) 0.3483(17) 0.758(2) 0.085(11) Uani 0.17 1 d PDU . 1
O3 O 1.0959(19) 0.3482(17) 0.742(2) 0.082(10) Uani 0.17 1 d PDU . 1
O1A O 0.916(2) 0.4349(17) 0.7752(19) 0.120(10) Uani 0.17 1 d PDU B 2
O2A O 1.0000 0.3040(9) 0.7500 0.105(7) Uani 0.33 2 d SPDU C 2
O3A O 1.084(2) 0.4350(17) 0.7248(19) 0.117(10) Uani 0.17 1 d PDU D 2
O1B O 0.8985(18) 0.3789(18) 0.773(2) 0.056(7) Uani 0.17 1 d PDU . 3
O2B O 1.0763(19) 0.3246(13) 0.756(2) 0.041(6) Uani 0.17 1 d PDU . 3
O3B O 1.026(2) 0.4702(13) 0.721(2) 0.074(8) Uani 0.17 1 d PDU . 3
N6 N 0.1916(14) 0.2431(12) 0.4168(10) 0.134(7) Uani 0.50 1 d PDU . 1
O4 O 0.264(2) 0.2016(15) 0.4787(13) 0.188(9) Uani 0.50 1 d PDU . 1
O5 O 0.175(2) 0.3301(13) 0.4218(16) 0.197(9) Uani 0.50 1 d PDU . 1
O6 O 0.1352(19) 0.2006(14) 0.3503(12) 0.106(6) Uani 0.50 1 d PDU E 1
O7 O 0.0000 0.667(2) 0.7500 0.120(8) Uani 0.50 2 d SPU F 2
O7' O -0.055(4) 0.646(3) 0.705(3) 0.117(10) Uani 0.25 1 d PU . 3
O8 O 0.152(3) 0.192(2) 0.393(2) 0.078(7) Uani 0.25 1 d PU G 4
O9 O 0.103(4) 0.219(3) 0.314(3) 0.114(10) Uani 0.25 1 d PU H 5
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
N2 Ag1 N1 115.07(18) 5_776 . ?
N2 Ag1 N4 120.64(19) 5_776 4_655 ?
N1 Ag1 N4 121.92(17) . 4_655 ?
C1 N1 N2 107.1(5) . . ?
C1 N1 Ag1 129.8(4) . . ?
N2 N1 Ag1 122.7(4) . . ?
C2 N2 N1 106.1(5) . . ?
C2 N2 Ag1 131.8(4) . 5_776 ?
N1 N2 Ag1 122.1(4) . 5_776 ?
C2 N3 C1 104.2(5) . . ?
C2 N3 C3 128.8(5) . . ?
C1 N3 C3 127.0(5) . . ?
C6 N4 C7 117.6(5) . . ?
C6 N4 Ag1 121.0(4) . 4_645 ?
C7 N4 Ag1 121.2(4) . 4_645 ?
N1 C1 N3 110.9(5) . . ?
N1 C1 H1 124.5 . . ?
N3 C1 H1 124.5 . . ?
N2 C2 N3 111.7(6) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 H2 124.2 . . ?
C4 C3 C7 119.9(5) . . ?
C4 C3 N3 121.1(6) . . ?
C7 C3 N3 119.0(5) . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N4 C6 C5 123.1(6) . . ?
N4 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N4 C7 C3 121.9(5) . . ?
N4 C7 H7 119.0 . . ?
C3 C7 H7 119.0 . . ?
O3 N5 O3 121(3) . 2_756 ?
O3 N5 O2 120.7(12) . . ?
O3 N5 O2 0(2) 2_756 . ?
O3 N5 O2 0(2) . 2_756 ?
O3 N5 O2 120.7(12) 2_756 2_756 ?
O2 N5 O2 121(3) . 2_756 ?
O3 N5 O1 119.7(13) . . ?
O3 N5 O1 119.7(13) 2_756 . ?
O2 N5 O1 119.7(13) . . ?
O2 N5 O1 119.7(13) 2_756 . ?
O3 O2 N5 76(10) 2_756 . ?
O2 O3 N5 112(10) 2_756 . ?
O2B O1B O3B 120.1(14) 2_756 2_756 ?
O1B O2B O2B 110.2(17) 2_756 2_756 ?
O3B O3B O1B 108.2(15) 2_756 2_756 ?
O6 N6 O4 121.0(13) . . ?
O6 N6 O5 119.1(12) . . ?
O4 N6 O5 119.9(12) . . ?
O6 N6 O4 165.0(17) . 7_556 ?
O4 N6 O4 61.2(15) . 7_556 ?
O5 N6 O4 61.0(14) . 7_556 ?
N6 O4 O4 75.6(14) . 7_556 ?
N6 O4 O5 158.1(17) . 7_556 ?
O4 O4 O5 85.8(16) 7_556 7_556 ?
N6 O4 N6 118.8(15) . 7_556 ?
O4 O4 N6 43.2(9) 7_556 7_556 ?
O5 O4 N6 43.8(8) 7_556 7_556 ?
N6 O5 O4 75.2(16) . 7_556 ?
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 N2 2.255(5) 5_776 ?
Ag1 N1 2.259(5) . ?
Ag1 N4 2.264(5) 4_655 ?
N1 C1 1.304(7) . ?
N1 N2 1.376(7) . ?
N2 C2 1.306(8) . ?
N2 Ag1 2.255(5) 5_776 ?
N3 C2 1.341(8) . ?
N3 C1 1.348(7) . ?
N3 C3 1.426(7) . ?
N4 C6 1.326(8) . ?
N4 C7 1.350(7) . ?
N4 Ag1 2.264(5) 4_645 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.371(8) . ?
C3 C7 1.386(9) . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
N5 O3 1.204(10) . ?
N5 O3 1.204(10) 2_756 ?
N5 O2 1.204(10) . ?
N5 O2 1.204(10) 2_756 ?
N5 O1 1.210(10) . ?
O2 O3 0.00(7) 2_756 ?
O3 O2 0.00(7) 2_756 ?
O1B O2B 0.93(4) 2_756 ?
O1B O3B 1.48(4) 2_756 ?
O2B O1B 0.93(4) 2_756 ?
O2B O2B 1.59(4) 2_756 ?
O3B O3B 1.11(5) 2_756 ?
O3B O1B 1.48(4) 2_756 ?
N6 O6 1.183(10) . ?
N6 O4 1.196(10) . ?
N6 O5 1.212(10) . ?
N6 O4 1.69(3) 7_556 ?
O4 O4 1.53(4) 7_556 ?
O4 O5 1.53(3) 7_556 ?
O4 N6 1.69(3) 7_556 ?
O5 O4 1.53(3) 7_556 ?
O7' O7' 1.54(8) 2_556 ?
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
N2 Ag1 N1 C1 176.3(6) 5_776 . . . ?
N4 Ag1 N1 C1 13.7(7) 4_655 . . . ?
N2 Ag1 N1 N2 4.6(7) 5_776 . . . ?
N4 Ag1 N1 N2 -158.0(5) 4_655 . . . ?
C1 N1 N2 C2 -0.4(9) . . . . ?
Ag1 N1 N2 C2 172.9(6) . . . . ?
C1 N1 N2 Ag1 -178.2(5) . . . 5_776 ?
Ag1 N1 N2 Ag1 -4.9(8) . . . 5_776 ?
N2 N1 C1 N3 0.7(9) . . . . ?
Ag1 N1 C1 N3 -172.0(5) . . . . ?
C2 N3 C1 N1 -0.7(9) . . . . ?
C3 N3 C1 N1 178.2(6) . . . . ?
N1 N2 C2 N3 0.0(10) . . . . ?
Ag1 N2 C2 N3 177.5(5) 5_776 . . . ?
C1 N3 C2 N2 0.4(10) . . . . ?
C3 N3 C2 N2 -178.4(7) . . . . ?
C2 N3 C3 C4 -163.2(8) . . . . ?
C1 N3 C3 C4 18.2(11) . . . . ?
C2 N3 C3 C7 17.3(11) . . . . ?
C1 N3 C3 C7 -161.3(7) . . . . ?
C7 C3 C4 C5 2.0(11) . . . . ?
N3 C3 C4 C5 -177.5(7) . . . . ?
C3 C4 C5 C6 -0.9(12) . . . . ?
C7 N4 C6 C5 0.6(11) . . . . ?
Ag1 N4 C6 C5 175.8(6) 4_645 . . . ?
C4 C5 C6 N4 -0.4(13) . . . . ?
C6 N4 C7 C3 0.6(10) . . . . ?
Ag1 N4 C7 C3 -174.6(5) 4_645 . . . ?
C4 C3 C7 N4 -1.9(10) . . . . ?
N3 C3 C7 N4 177.6(6) . . . . ?
O3 N5 O2 O3 14(100) . . . 2_756 ?
O2 N5 O2 O3 14(100) 2_756 . . 2_756 ?
O1 N5 O2 O3 -166(100) . . . 2_756 ?
O3 N5 O3 O2 -174(100) 2_756 . . 2_756 ?
O2 N5 O3 O2 -174(100) . . . 2_756 ?
O1 N5 O3 O2 6(100) . . . 2_756 ?
O6 N6 O4 O4 -163(2) . . . 7_556 ?
O5 N6 O4 O4 17(2) . . . 7_556 ?
O6 N6 O4 O5 -130(5) . . . 7_556 ?
O5 N6 O4 O5 50(5) . . . 7_556 ?
O4 N6 O4 O5 33(4) 7_556 . . 7_556 ?
O6 N6 O4 N6 -163(2) . . . 7_556 ?
O5 N6 O4 N6 17(2) . . . 7_556 ?
O4 N6 O4 N6 0.001(3) 7_556 . . 7_556 ?
O6 N6 O5 O4 163(2) . . . 7_556 ?
O4 N6 O5 O4 -17(2) . . . 7_556 ?
