#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306855.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_4306855
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            'C11 H11 Ag Cl N5 O5'
_chemical_formula_weight         436.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.574(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.014(2)
_cell_length_b                   6.4738(8)
_cell_length_c                   11.5786(14)
_cell_measurement_reflns_used    2048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.65
_cell_volume                     1499.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker APEX II'
_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  'APEX II 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4116
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.763686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            0.34
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0007(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1456
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0487
_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)+(0.1138P)²+1.6663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                1263
_reflns_number_total             1456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060855ysi20060517_115451.cif
_cod_data_source_block           41128a
_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_database_code               4306855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.48394(3) 0.0000 1.17000(5) 0.0674(4) Uani 1 2 d S . .
O1 O 0.1067(3) 0.0000 0.9870(5) 0.0619(13) Uani 1 2 d SD . .
H1 H 0.1478(11) 0.0000 1.007(6) 0.044(19) Uiso 1 2 d SD . .
N1 N 0.2370(3) 0.0000 0.9298(5) 0.0434(12) Uani 1 2 d S . .
N2 N 0.3075(3) 0.0000 0.9485(5) 0.0463(12) Uani 1 2 d S . .
N3 N 0.4148(3) 0.0000 0.9291(6) 0.0595(16) Uani 1 2 d S . .
N4 N 0.4009(3) 0.0000 1.0451(5) 0.0469(12) Uani 1 2 d S . .
N5 N 0.5332(4) 0.0000 1.3417(6) 0.0643(16) Uani 1 2 d S . .
C1 C 0.0955(3) 0.0000 0.8732(6) 0.0467(14) Uani 1 2 d S . .
C2 C 0.0288(4) 0.0000 0.8334(8) 0.0598(19) Uani 1 2 d S . .
H2 H -0.0053 0.0000 0.8863 0.072 Uiso 1 2 calc SR . .
C3 C 0.0132(4) 0.0000 0.7181(9) 0.066(2) Uani 1 2 d S . .
H3 H -0.0313 0.0000 0.6930 0.079 Uiso 1 2 calc SR . .
C4 C 0.0638(4) 0.0000 0.6372(8) 0.067(2) Uani 1 2 d S . .
H4 H 0.0530 0.0000 0.5586 0.081 Uiso 1 2 calc SR . .
C5 C 0.1297(4) 0.0000 0.6743(7) 0.0586(18) Uani 1 2 d S . .
H5 H 0.1633 0.0000 0.6204 0.070 Uiso 1 2 calc SR . .
C6 C 0.1466(3) 0.0000 0.7924(6) 0.0452(14) Uani 1 2 d S . .
C7 C 0.2163(3) 0.0000 0.8249(6) 0.0435(14) Uani 1 2 d S . .
H7 H 0.2476 0.0000 0.7670 0.052 Uiso 1 2 calc SR . .
C8 C 0.3571(4) 0.0000 0.8734(7) 0.070(2) Uani 1 2 d S . .
H8 H 0.3513 0.0000 0.7935 0.083 Uiso 1 2 calc SR . .
C9 C 0.3359(3) 0.0000 1.0536(6) 0.0424(13) Uani 1 2 d S . .
H9 H 0.3131 0.0000 1.1225 0.051 Uiso 1 2 calc SR . .
C10 C 0.5708(4) 0.0000 1.4158(6) 0.0522(16) Uani 1 2 d S . .
C11 C 0.6203(5) 0.0000 1.5097(7) 0.0640(19) Uani 1 2 d S . .
H11A H 0.5987 0.0266 1.5813 0.096 Uiso 0.50 1 calc PR . .
H11B H 0.6528 0.1056 1.4965 0.096 Uiso 0.50 1 calc PR . .
H11C H 0.6420 -0.1322 1.5135 0.096 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.29829(9) 0.5000 0.69084(15) 0.0528(5) Uani 1 2 d SD . .
O2 O 0.3147(7) 0.5000 0.8125(6) 0.234(10) Uani 1 2 d SD A .
O3 O 0.2598(8) 0.325(2) 0.6593(13) 0.220(13) Uani 0.50 1 d PD A 1
O4 O 0.3581(7) 0.5000 0.6257(14) 0.190(15) Uani 0.50 2 d SPD A 1
O3' O 0.2255(5) 0.5000 0.6819(18) 0.33(2) Uani 1 2 d SD A 2
O4' O 0.3226(9) 0.318(2) 0.6406(12) 0.103(8) Uani 0.25 1 d PD A 2
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
N4 Ag1 N5 156.8(3) . . ?
N4 Ag1 N3 109.2(2) . 5_657 ?
N5 Ag1 N3 94.1(2) . 5_657 ?
C1 O1 H1 114(5) . . ?
C7 N1 N2 116.2(6) . . ?
C9 N2 C8 106.7(6) . . ?
C9 N2 N1 122.5(5) . . ?
C8 N2 N1 130.7(6) . . ?
C8 N3 N4 106.2(6) . . ?
C8 N3 Ag1 121.3(5) . 5_657 ?
N4 N3 Ag1 132.4(4) . 5_657 ?
C9 N4 N3 107.6(5) . . ?
C9 N4 Ag1 134.0(5) . . ?
N3 N4 Ag1 118.4(4) . . ?
C10 N5 Ag1 164.7(7) . . ?
O1 C1 C2 117.3(6) . . ?
O1 C1 C6 123.7(6) . . ?
C2 C1 C6 119.0(7) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(7) . . ?
C5 C6 C7 117.6(7) . . ?
C1 C6 C7 123.0(6) . . ?
N1 C7 C6 122.7(6) . . ?
N1 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N3 C8 N2 110.0(7) . . ?
N3 C8 H8 125.0 . . ?
N2 C8 H8 125.0 . . ?
N4 C9 N2 109.5(5) . . ?
N4 C9 H9 125.3 . . ?
N2 C9 H9 125.3 . . ?
N5 C10 C11 178.9(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4' Cl1 O4' 113.7(15) . 6_565 ?
O4' Cl1 O3 139.2(9) . 6_565 ?
O4' Cl1 O3 54.1(10) 6_565 6_565 ?
O4' Cl1 O3 54.1(10) . . ?
O4' Cl1 O3 139.2(9) 6_565 . ?
O3 Cl1 O3 106.8(16) 6_565 . ?
O4' Cl1 O4 58.5(8) . . ?
O4' Cl1 O4 58.5(8) 6_565 . ?
O3 Cl1 O4 108.7(7) 6_565 . ?
O3 Cl1 O4 108.7(7) . . ?
O4' Cl1 O2 109.5(6) . . ?
O4' Cl1 O2 109.5(6) 6_565 . ?
O3 Cl1 O2 111.2(6) 6_565 . ?
O3 Cl1 O2 111.2(6) . . ?
O4 Cl1 O2 110.1(7) . . ?
O4' Cl1 O3' 109.1(7) . . ?
O4' Cl1 O3' 109.1(7) 6_565 . ?
O3 Cl1 O3' 56.3(8) 6_565 . ?
O3 Cl1 O3' 56.3(8) . . ?
O4 Cl1 O3' 144.1(10) . . ?
O2 Cl1 O3' 105.7(8) . . ?
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 N4 2.173(5) . ?
Ag1 N5 2.195(8) . ?
Ag1 N3 2.356(6) 5_657 ?
O1 C1 1.330(9) . ?
O1 H1 0.848(11) . ?
N1 C7 1.273(9) . ?
N1 N2 1.420(7) . ?
N2 C9 1.329(9) . ?
N2 C8 1.337(9) . ?
N3 C8 1.308(10) . ?
N3 N4 1.379(9) . ?
N3 Ag1 2.356(6) 5_657 ?
N4 C9 1.306(8) . ?
N5 C10 1.125(11) . ?
C1 C2 1.400(10) . ?
C1 C6 1.405(10) . ?
C2 C3 1.363(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.450(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
Cl1 O4' 1.404(7) . ?
Cl1 O4' 1.404(8) 6_565 ?
Cl1 O3 1.413(7) 6_565 ?
Cl1 O3 1.413(7) . ?
Cl1 O4 1.433(8) . ?
Cl1 O2 1.438(7) . ?
Cl1 O3' 1.458(9) . ?
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
C7 N1 N2 C9 180.000(2) . . . . ?
C7 N1 N2 C8 0.000(2) . . . . ?
C8 N3 N4 C9 0.000(2) . . . . ?
Ag1 N3 N4 C9 180.000(2) 5_657 . . . ?
C8 N3 N4 Ag1 180.000(1) . . . . ?
Ag1 N3 N4 Ag1 0.000(2) 5_657 . . . ?
N5 Ag1 N4 C9 0.000(3) . . . . ?
N3 Ag1 N4 C9 180.000(2) 5_657 . . . ?
N5 Ag1 N4 N3 180.000(2) . . . . ?
N3 Ag1 N4 N3 0.000(1) 5_657 . . . ?
N4 Ag1 N5 C10 180.000(8) . . . . ?
N3 Ag1 N5 C10 0.000(9) 5_657 . . . ?
O1 C1 C2 C3 180.000(2) . . . . ?
C6 C1 C2 C3 0.000(2) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
C4 C5 C6 C1 0.000(2) . . . . ?
C4 C5 C6 C7 180.000(1) . . . . ?
O1 C1 C6 C5 180.000(2) . . . . ?
C2 C1 C6 C5 0.000(2) . . . . ?
O1 C1 C6 C7 0.000(2) . . . . ?
C2 C1 C6 C7 180.000(2) . . . . ?
N2 N1 C7 C6 180.000(1) . . . . ?
C5 C6 C7 N1 180.000(1) . . . . ?
C1 C6 C7 N1 0.000(2) . . . . ?
N4 N3 C8 N2 0.000(2) . . . . ?
Ag1 N3 C8 N2 180.000(1) 5_657 . . . ?
C9 N2 C8 N3 0.000(2) . . . . ?
N1 N2 C8 N3 180.000(2) . . . . ?
N3 N4 C9 N2 0.000(2) . . . . ?
Ag1 N4 C9 N2 180.000(2) . . . . ?
C8 N2 C9 N4 0.000(2) . . . . ?
N1 N2 C9 N4 180.000(2) . . . . ?
Ag1 N5 C10 C11 0.00(19) . . . . ?
