#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338867.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_4338867
loop_
_publ_author_name
'Liu, Hai-Yan'
'Wu, Hua'
'Ma, Jian-Fang'
'Song, Shu-Yan'
'Yang, Jin'
'Liu, Ying-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 Structural study of silver(I) sulfonate complexes with pyrazine
 derivatives.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7299
_journal_page_last               7311
_journal_paper_doi               10.1021/ic070147s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C11 H14 Ag N3 O4 S'
_chemical_formula_sum            'C11 H14 Ag N3 O4 S'
_chemical_formula_weight         392.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.271(3)
_cell_length_b                   14.427(3)
_cell_length_c                   14.477(3)
_cell_measurement_reflns_used    2336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2771.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+2.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2336
_reflns_number_total             3186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070147s-file003.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2771.9(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4338867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Ag1 Ag 0.02814(3) 0.72700(2) 0.212576(17) 0.05477(14) Uani 1 1 d .
C1 C 0.2629(2) 0.6107(2) -0.0816(2) 0.0330(7) Uani 1 1 d .
C2 C 0.2355(3) 0.5416(2) -0.0194(2) 0.0414(8) Uani 1 1 d .
H2 H 0.2268 0.4811 -0.0401 0.050 Uiso 1 1 calc R
C3 C 0.2212(3) 0.5623(2) 0.0720(2) 0.0456(8) Uani 1 1 d .
H3 H 0.2023 0.5157 0.1128 0.055 Uiso 1 1 calc R
C4 C 0.2345(2) 0.6521(2) 0.1044(2) 0.0358(7) Uani 1 1 d .
C5 C 0.2611(2) 0.7211(2) 0.0420(2) 0.0374(7) Uani 1 1 d .
H5 H 0.2697 0.7817 0.0624 0.045 Uiso 1 1 calc R
C6 C 0.2747(2) 0.7003(2) -0.0501(2) 0.0367(7) Uani 1 1 d .
H6 H 0.2919 0.7471 -0.0913 0.044 Uiso 1 1 calc R
C7 C 0.0512(3) 0.5952(3) 0.5757(2) 0.0483(9) Uani 1 1 d .
H12A H 0.0464 0.6129 0.6395 0.072 Uiso 1 1 calc R
H12B H 0.1177 0.5720 0.5634 0.072 Uiso 1 1 calc R
H12C H 0.0025 0.5478 0.5627 0.072 Uiso 1 1 calc R
C8 C 0.0333(2) 0.6714(2) 0.4206(2) 0.0371(7) Uani 1 1 d .
H8 H 0.0469 0.6143 0.3933 0.045 Uiso 1 1 calc R
C9 C 0.0313(2) 0.6771(2) 0.5164(2) 0.0330(7) Uani 1 1 d .
C10 C -0.0010(3) 0.8244(3) 0.4086(2) 0.0409(8) Uani 1 1 d .
H10 H -0.0124 0.8771 0.3731 0.049 Uiso 1 1 calc R
C11 C -0.0028(3) 0.8313(2) 0.5030(2) 0.0387(7) Uani 1 1 d .
H11 H -0.0154 0.8887 0.5298 0.046 Uiso 1 1 calc R
N1 N 0.2150(3) 0.6745(2) 0.1962(2) 0.0460(7) Uani 1 1 d D
HN1 H 0.241(4) 0.723(2) 0.214(3) 0.069 Uiso 1 1 d D
HN2 H 0.210(3) 0.628(2) 0.231(3) 0.069 Uiso 1 1 d D
N2 N 0.0166(2) 0.7438(2) 0.3666(2) 0.0386(6) Uani 1 1 d .
N3 N 0.0132(2) 0.75809(19) 0.55797(19) 0.0346(6) Uani 1 1 d .
O1 O 0.3420(3) 0.4999(2) -0.19826(17) 0.0632(8) Uani 1 1 d .
O2 O 0.1828(2) 0.5694(3) -0.2375(2) 0.0775(10) Uani 1 1 d .
O3 O 0.3338(3) 0.6599(2) -0.2403(2) 0.0632(8) Uani 1 1 d .
OW1 O -0.0167(3) 0.5497(2) 0.2008(2) 0.0685(9) Uani 1 1 d D
H1A H -0.073(2) 0.523(4) 0.209(4) 0.103 Uiso 1 1 d D
H2A H 0.031(3) 0.525(4) 0.235(4) 0.103 Uiso 1 1 d D
S1 S 0.28079(7) 0.58233(6) -0.19847(5) 0.0390(2) 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'
S S 0.1246 0.1234 '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
N2 Ag1 N3 165.28(11) . 7_575
N2 Ag1 N1 100.74(10) . .
N3 Ag1 N1 91.22(9) 7_575 .
C6 C1 C2 119.1(3) . .
C6 C1 S1 121.5(2) . .
C2 C1 S1 119.4(2) . .
C3 C2 C1 120.3(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
N1 C4 C3 121.0(3) . .
N1 C4 C5 120.1(3) . .
C3 C4 C5 118.7(3) . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C1 120.6(3) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C9 C7 H12A 109.5 . .
C9 C7 H12B 109.5 . .
H12A C7 H12B 109.5 . .
C9 C7 H12C 109.5 . .
H12A C7 H12C 109.5 . .
H12B C7 H12C 109.5 . .
N2 C8 C9 122.7(3) . .
N2 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
N3 C9 C8 120.3(3) . .
N3 C9 C7 117.9(3) . .
C8 C9 C7 121.8(3) . .
N2 C10 C11 121.4(3) . .
N2 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
N3 C11 C10 122.2(3) . .
N3 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C4 N1 Ag1 109.4(2) . .
C4 N1 HN1 115(3) . .
Ag1 N1 HN1 97(4) . .
C4 N1 HN2 114(3) . .
Ag1 N1 HN2 96(3) . .
HN1 N1 HN2 121(4) . .
C8 N2 C10 116.7(3) . .
C8 N2 Ag1 119.3(2) . .
C10 N2 Ag1 123.9(2) . .
C9 N3 C11 116.8(3) . .
C9 N3 Ag1 120.9(2) . 7_576
C11 N3 Ag1 121.9(2) . 7_576
H1A OW1 H2A 112(4) . .
O2 S1 O1 114.0(2) . .
O2 S1 O3 112.1(2) . .
O1 S1 O3 111.31(19) . .
O2 S1 C1 106.76(17) . .
O1 S1 C1 105.46(15) . .
O3 S1 C1 106.66(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.248(3) .
Ag1 N3 2.257(3) 7_575
Ag1 N1 2.604(3) .
C1 C6 1.380(5) .
C1 C2 1.392(4) .
C1 S1 1.757(3) .
C2 C3 1.370(4) .
C2 H2 0.9300 .
C3 C4 1.390(5) .
C3 H3 0.9300 .
C4 N1 1.392(4) .
C4 C5 1.390(5) .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C9 1.484(5) .
C7 H12A 0.9600 .
C7 H12B 0.9600 .
C7 H12C 0.9600 .
C8 N2 1.324(4) .
C8 C9 1.390(4) .
C8 H8 0.9300 .
C9 N3 1.336(4) .
C10 N2 1.334(5) .
C10 C11 1.371(5) .
C10 H10 0.9300 .
C11 N3 1.340(4) .
C11 H11 0.9300 .
N1 HN1 0.82(3) .
N1 HN2 0.84(2) .
N3 Ag1 2.257(3) 7_576
O1 S1 1.441(3) .
O2 S1 1.429(3) .
O3 S1 1.455(3) .
OW1 H1A 0.85(3) .
OW1 H2A 0.87(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW1 H2A O1 0.87(3) 1.98(3) 2.832(5) 164(5) 2_565
OW1 H1A O2 0.85(3) 2.02(3) 2.846(5) 164(5) 5_565
N1 HN1 O3 0.82(3) 2.20(3) 3.006(5) 170(5) 7_576
N1 HN2 O1 0.84(2) 2.22(2) 3.039(5) 164(4) 2_565
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_4
C6 C1 C2 C3 -0.6(5) . .
S1 C1 C2 C3 -180.0(3) . .
C1 C2 C3 C4 -0.5(6) . .
C2 C3 C4 N1 176.6(3) . .
C2 C3 C4 C5 1.1(5) . .
N1 C4 C5 C6 -176.1(3) . .
C3 C4 C5 C6 -0.6(5) . .
C4 C5 C6 C1 -0.5(5) . .
C2 C1 C6 C5 1.1(5) . .
S1 C1 C6 C5 -179.5(3) . .
N2 C8 C9 N3 -0.8(5) . .
N2 C8 C9 C7 -179.4(3) . .
N2 C10 C11 N3 0.1(5) . .
C3 C4 N1 Ag1 -90.7(3) . .
C5 C4 N1 Ag1 84.8(3) . .
N2 Ag1 N1 C4 174.6(2) . .
N3 Ag1 N1 C4 -14.0(2) 7_575 .
C9 C8 N2 C10 1.0(5) . .
C9 C8 N2 Ag1 177.5(2) . .
C11 C10 N2 C8 -0.7(5) . .
C11 C10 N2 Ag1 -177.0(3) . .
N3 Ag1 N2 C8 156.0(4) 7_575 .
N1 Ag1 N2 C8 -60.2(3) . .
N3 Ag1 N2 C10 -27.8(6) 7_575 .
N1 Ag1 N2 C10 116.1(3) . .
C8 C9 N3 C11 0.2(4) . .
C7 C9 N3 C11 178.8(3) . .
C8 C9 N3 Ag1 -172.5(2) . 7_576
C7 C9 N3 Ag1 6.1(4) . 7_576
C10 C11 N3 C9 0.2(5) . .
C10 C11 N3 Ag1 172.8(3) . 7_576
C6 C1 S1 O2 -104.5(3) . .
C2 C1 S1 O2 74.9(3) . .
C6 C1 S1 O1 133.9(3) . .
C2 C1 S1 O1 -46.7(3) . .
C6 C1 S1 O3 15.5(3) . .
C2 C1 S1 O3 -165.1(3) . .
