#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306863.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_4306863
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            'C9 H7 Ag Cl N7 O4'
_chemical_formula_weight         420.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8700(8)
_cell_length_b                   18.833(3)
_cell_length_c                   13.780(2)
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.62
_cell_volume                     1261.1(3)
_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      293(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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7233
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.767304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0348
_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)+(0.0508P)²+1.8523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1894
_reflns_number_total             2228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060855ysi20060517_115804.cif
_cod_data_source_block           41103e
_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.

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        1261.1(4)
_cod_database_code               4306863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.06193(8) 0.600328(17) 1.01697(3) 0.05476(19) Uani 1 1 d . . .
N1 N 0.1612(7) 0.82729(17) 0.5806(2) 0.0348(8) Uani 1 1 d . . .
N2 N -0.0804(7) 0.81769(17) 0.5225(3) 0.0357(8) Uani 1 1 d . . .
N3 N 0.0257(7) 0.71721(16) 0.5933(2) 0.0280(7) Uani 1 1 d . . .
N4 N 0.2132(7) 0.62662(16) 0.6886(2) 0.0277(7) Uani 1 1 d . . .
N5 N 0.4310(7) 0.54334(16) 0.7897(2) 0.0289(7) Uani 1 1 d . . .
N6 N 0.7122(7) 0.48620(16) 0.8915(3) 0.0356(8) Uani 1 1 d . . .
N7 N 0.7764(7) 0.55806(17) 0.8969(2) 0.0342(8) Uani 1 1 d . . .
C1 C 0.2170(8) 0.7667(2) 0.6221(3) 0.0325(9) Uani 1 1 d . . .
H1 H 0.3675 0.7583 0.6657 0.039 Uiso 1 1 calc R . .
C2 C -0.1535(8) 0.7519(2) 0.5307(3) 0.0338(9) Uani 1 1 d . . .
H2 H -0.3072 0.7315 0.4982 0.041 Uiso 1 1 calc R . .
C3 C 0.0238(8) 0.64411(19) 0.6201(3) 0.0284(8) Uani 1 1 d . . .
C4 C -0.1615(9) 0.5971(2) 0.5753(3) 0.0351(9) Uani 1 1 d . . .
H4 H -0.2919 0.6119 0.5272 0.042 Uiso 1 1 calc R . .
C5 C -0.1443(9) 0.5273(2) 0.6051(3) 0.0370(10) Uani 1 1 d . . .
H5 H -0.2658 0.4938 0.5771 0.044 Uiso 1 1 calc R . .
C6 C 0.0528(9) 0.5067(2) 0.6763(3) 0.0348(9) Uani 1 1 d . . .
H6 H 0.0692 0.4598 0.6968 0.042 Uiso 1 1 calc R . .
C7 C 0.2224(8) 0.55869(19) 0.7153(3) 0.0281(8) Uani 1 1 d . . .
C8 C 0.5047(9) 0.4790(2) 0.8274(3) 0.0357(9) Uani 1 1 d . . .
H8 H 0.4199 0.4361 0.8102 0.043 Uiso 1 1 calc R . .
C9 C 0.6071(9) 0.5909(2) 0.8354(3) 0.0336(9) Uani 1 1 d . . .
H9 H 0.6061 0.6396 0.8241 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.3402(2) 0.68081(6) 0.33246(8) 0.0421(3) Uani 1 1 d . . .
O1 O 0.6151(9) 0.6553(3) 0.3290(4) 0.1014(18) Uani 1 1 d . . .
O2 O 0.2425(11) 0.6517(3) 0.4167(3) 0.0949(16) Uani 1 1 d . . .
O3 O 0.3382(16) 0.7530(3) 0.3387(5) 0.140(3) Uani 1 1 d . . .
O4 O 0.1932(8) 0.6563(2) 0.2477(3) 0.0750(12) Uani 1 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 0.0000 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'
Cl Cl 0.1484 0.1585 '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
N7 Ag1 N6 113.95(11) . 3_767 ?
N7 Ag1 N2 133.50(13) . 4_776 ?
N6 Ag1 N2 97.03(12) 3_767 4_776 ?
N7 Ag1 N1 89.56(12) . 4_676 ?
N6 Ag1 N1 122.25(12) 3_767 4_676 ?
N2 Ag1 N1 102.69(12) 4_776 4_676 ?
C1 N1 N2 106.5(3) . . ?
C1 N1 Ag1 118.2(3) . 4_575 ?
N2 N1 Ag1 120.2(2) . 4_575 ?
C2 N2 N1 107.5(3) . . ?
C2 N2 Ag1 115.3(3) . 4_475 ?
N1 N2 Ag1 122.4(2) . 4_475 ?
C2 N3 C1 104.8(3) . . ?
C2 N3 C3 128.0(3) . . ?
C1 N3 C3 127.1(3) . . ?
C3 N4 C7 116.6(3) . . ?
C8 N5 C9 105.5(3) . . ?
C8 N5 C7 127.9(3) . . ?
C9 N5 C7 126.5(3) . . ?
C8 N6 N7 107.4(3) . . ?
C8 N6 Ag1 128.3(3) . 3_767 ?
N7 N6 Ag1 124.3(2) . 3_767 ?
C9 N7 N6 107.3(3) . . ?
C9 N7 Ag1 130.5(3) . . ?
N6 N7 Ag1 120.8(2) . . ?
N1 C1 N3 110.8(4) . . ?
N1 C1 H1 124.6 . . ?
N3 C1 H1 124.6 . . ?
N2 C2 N3 110.3(4) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N4 C3 C4 124.5(3) . . ?
N4 C3 N3 114.3(3) . . ?
C4 C3 N3 121.2(4) . . ?
C5 C4 C3 117.0(4) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 116.9(4) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
N4 C7 C6 124.8(4) . . ?
N4 C7 N5 113.8(3) . . ?
C6 C7 N5 121.4(3) . . ?
N6 C8 N5 109.9(3) . . ?
N6 C8 H8 125.1 . . ?
N5 C8 H8 125.1 . . ?
N7 C9 N5 109.9(3) . . ?
N7 C9 H9 125.0 . . ?
N5 C9 H9 125.0 . . ?
O3 Cl1 O2 109.6(4) . . ?
O3 Cl1 O4 112.0(4) . . ?
O2 Cl1 O4 112.3(3) . . ?
O3 Cl1 O1 110.4(4) . . ?
O2 Cl1 O1 105.5(3) . . ?
O4 Cl1 O1 106.9(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 N7 2.237(3) . ?
Ag1 N6 2.297(3) 3_767 ?
Ag1 N2 2.325(3) 4_776 ?
Ag1 N1 2.581(4) 4_676 ?
N1 C1 1.296(5) . ?
N1 N2 1.391(5) . ?
N1 Ag1 2.581(3) 4_575 ?
N2 C2 1.296(5) . ?
N2 Ag1 2.325(3) 4_475 ?
N3 C2 1.355(5) . ?
N3 C1 1.359(5) . ?
N3 C3 1.426(5) . ?
N4 C3 1.317(5) . ?
N4 C7 1.331(5) . ?
N5 C8 1.358(5) . ?
N5 C9 1.365(5) . ?
N5 C7 1.424(5) . ?
N6 C8 1.305(5) . ?
N6 N7 1.390(4) . ?
N6 Ag1 2.297(3) 3_767 ?
N7 C9 1.300(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(6) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
Cl1 O3 1.363(5) . ?
Cl1 O2 1.395(4) . ?
Cl1 O4 1.407(4) . ?
Cl1 O1 1.426(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
C1 N1 N2 C2 -1.1(4) . . . . ?
Ag1 N1 N2 C2 136.9(3) 4_575 . . . ?
C1 N1 N2 Ag1 135.9(3) . . . 4_475 ?
Ag1 N1 N2 Ag1 -86.1(3) 4_575 . . 4_475 ?
C8 N6 N7 C9 -0.6(5) . . . . ?
Ag1 N6 N7 C9 -179.9(3) 3_767 . . . ?
C8 N6 N7 Ag1 167.7(3) . . . . ?
Ag1 N6 N7 Ag1 -11.5(4) 3_767 . . . ?
N6 Ag1 N7 C9 175.7(4) 3_767 . . . ?
N2 Ag1 N7 C9 -57.0(4) 4_776 . . . ?
N1 Ag1 N7 C9 50.2(4) 4_676 . . . ?
N6 Ag1 N7 N6 10.4(4) 3_767 . . . ?
N2 Ag1 N7 N6 137.7(3) 4_776 . . . ?
N1 Ag1 N7 N6 -115.1(3) 4_676 . . . ?
N2 N1 C1 N3 0.7(4) . . . . ?
Ag1 N1 C1 N3 -138.2(3) 4_575 . . . ?
C2 N3 C1 N1 -0.1(4) . . . . ?
C3 N3 C1 N1 177.3(3) . . . . ?
N1 N2 C2 N3 1.1(5) . . . . ?
Ag1 N2 C2 N3 -139.3(3) 4_475 . . . ?
C1 N3 C2 N2 -0.7(4) . . . . ?
C3 N3 C2 N2 -178.0(3) . . . . ?
C7 N4 C3 C4 -0.1(6) . . . . ?
C7 N4 C3 N3 -179.1(3) . . . . ?
C2 N3 C3 N4 -175.0(4) . . . . ?
C1 N3 C3 N4 8.2(5) . . . . ?
C2 N3 C3 C4 6.0(6) . . . . ?
C1 N3 C3 C4 -170.8(4) . . . . ?
N4 C3 C4 C5 0.0(6) . . . . ?
N3 C3 C4 C5 178.9(4) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C3 N4 C7 C6 0.7(6) . . . . ?
C3 N4 C7 N5 -179.8(3) . . . . ?
C5 C6 C7 N4 -1.1(6) . . . . ?
C5 C6 C7 N5 179.5(4) . . . . ?
C8 N5 C7 N4 -175.0(4) . . . . ?
C9 N5 C7 N4 2.1(6) . . . . ?
C8 N5 C7 C6 4.4(6) . . . . ?
C9 N5 C7 C6 -178.4(4) . . . . ?
N7 N6 C8 N5 0.5(5) . . . . ?
Ag1 N6 C8 N5 179.8(3) 3_767 . . . ?
C9 N5 C8 N6 -0.3(5) . . . . ?
C7 N5 C8 N6 177.4(4) . . . . ?
N6 N7 C9 N5 0.4(5) . . . . ?
Ag1 N7 C9 N5 -166.4(3) . . . . ?
C8 N5 C9 N7 -0.1(5) . . . . ?
C7 N5 C9 N7 -177.8(4) . . . . ?
