#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002308.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_7002308
loop_
_publ_author_name
'Liu, Hai-Yan'
'Wu, Hua'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
_publ_section_title
;
 Syntheses, structures, and photoluminescence of a series of silver(I)
 sulfonates with pyrazine derivatives
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              7957
_journal_page_last               7968
_journal_paper_doi               10.1039/b905483a
_journal_year                    2009
_chemical_formula_moiety         'C13 H16 Ag N3 O3 S'
_chemical_formula_sum            'C13 H16 Ag N3 O3 S'
_chemical_formula_weight         402.22
_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                   11.717(3)
_cell_length_b                   14.333(5)
_cell_length_c                   17.265(4)
_cell_measurement_reflns_used    2834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2899.5(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0282
_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)+(0.0335P)²+2.8360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2834
_reflns_number_total             3313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905483a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_database_code               7002308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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 0.053768(16) 0.463700(14) 0.121721(12) 0.03628(8) Uani 1 1 d . . .
S1 S 0.48061(5) 0.19558(4) 0.07630(3) 0.02608(13) Uani 1 1 d . . .
O1 O 0.60450(15) 0.19666(13) 0.07423(12) 0.0387(4) Uani 1 1 d . . .
O3 O 0.43797(16) 0.15517(13) 0.14812(11) 0.0388(4) Uani 1 1 d . . .
N1 N 0.18799(18) 0.45879(15) 0.02514(13) 0.0278(4) Uani 1 1 d . . .
H1N H 0.180(2) 0.5176(19) 0.0067(15) 0.023(6) Uiso 1 1 d . . .
H2N H 0.163(2) 0.418(2) -0.0051(16) 0.029(7) Uiso 1 1 d . . .
N3 N -0.31023(18) 0.44989(14) 0.27101(12) 0.0296(4) Uani 1 1 d . . .
O2 O 0.42940(18) 0.15260(13) 0.00855(11) 0.0401(4) Uani 1 1 d . . .
C4 C 0.3749(2) 0.50264(16) 0.07762(14) 0.0282(5) Uani 1 1 d . . .
C9 C -0.2607(2) 0.37061(16) 0.24868(13) 0.0256(4) Uani 1 1 d . . .
N2 N -0.12179(18) 0.45133(14) 0.17398(12) 0.0297(4) Uani 1 1 d . . .
C1 C 0.43858(19) 0.31462(16) 0.07627(13) 0.0246(4) Uani 1 1 d . . .
C11 C -0.2668(2) 0.52938(17) 0.24360(15) 0.0342(5) Uani 1 1 d . . .
H11 H -0.3016 0.5855 0.2566 0.041 Uiso 1 1 calc R . .
C5 C 0.30032(19) 0.43426(15) 0.04942(13) 0.0233(4) Uani 1 1 d . . .
C10 C -0.1726(2) 0.53062(17) 0.19704(16) 0.0357(6) Uani 1 1 d . . .
H10 H -0.1429 0.5876 0.1809 0.043 Uiso 1 1 calc R . .
C6 C 0.33268(19) 0.34060(15) 0.04764(13) 0.0246(4) Uani 1 1 d . . .
H6 H 0.2835 0.2959 0.0274 0.030 Uiso 1 1 calc R . .
C8 C -0.1670(2) 0.37076(16) 0.19832(13) 0.0252(4) Uani 1 1 d . . .
C7 C 0.3432(2) 0.60382(18) 0.07631(18) 0.0424(7) Uani 1 1 d . . .
H7A H 0.2680 0.6107 0.0551 0.064 Uiso 1 1 calc R . .
H7B H 0.3968 0.6375 0.0449 0.064 Uiso 1 1 calc R . .
H7C H 0.3445 0.6281 0.1281 0.064 Uiso 1 1 calc R . .
C3 C 0.4798(2) 0.47386(18) 0.10589(18) 0.0379(6) Uani 1 1 d . . .
H3 H 0.5302 0.5183 0.1251 0.045 Uiso 1 1 calc R . .
C13 C -0.3079(2) 0.28144(17) 0.27981(17) 0.0378(6) Uani 1 1 d . . .
H13A H -0.3714 0.2947 0.3132 0.057 Uiso 1 1 calc R . .
H13B H -0.2499 0.2494 0.3086 0.057 Uiso 1 1 calc R . .
H13C H -0.3329 0.2429 0.2376 0.057 Uiso 1 1 calc R . .
C2 C 0.5121(2) 0.38075(19) 0.10638(16) 0.0344(5) Uani 1 1 d . . .
H2 H 0.5823 0.3630 0.1267 0.041 Uiso 1 1 calc R . .
C12 C -0.1172(2) 0.28115(17) 0.16962(17) 0.0379(6) Uani 1 1 d . . .
H12A H -0.0541 0.2943 0.1359 0.057 Uiso 1 1 calc R . .
H12B H -0.1744 0.2469 0.1417 0.057 Uiso 1 1 calc R . .
H12C H -0.0912 0.2447 0.2128 0.057 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'
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
_geom_angle_publ_flag
N2 Ag1 N1 156.19(8) . . ?
N2 Ag1 N3 106.54(7) . 6_656 ?
N1 Ag1 N3 95.80(8) . 6_656 ?
N3 Ag1 O3 86.18(7) 6_656 7_665 ?
N1 Ag1 O3 97.21(8) . 7_665 ?
N2 Ag1 O3 92.51(8) . 7_665 ?
O2 S1 O1 113.45(12) . . ?
O2 S1 O3 112.04(12) . . ?
O1 S1 O3 111.59(12) . . ?
O2 S1 C1 107.03(11) . . ?
O1 S1 C1 105.49(11) . . ?
O3 S1 C1 106.68(11) . . ?
C5 N1 Ag1 115.28(15) . . ?
C5 N1 H1N 115.1(17) . . ?
Ag1 N1 H1N 99.2(17) . . ?
C5 N1 H2N 109.6(19) . . ?
Ag1 N1 H2N 103.9(19) . . ?
H1N N1 H2N 113(3) . . ?
C9 N3 C11 117.3(2) . . ?
C9 N3 Ag1 124.79(16) . 6_556 ?
C11 N3 Ag1 116.55(16) . 6_556 ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C7 120.9(2) . . ?
C5 C4 C7 121.2(2) . . ?
N3 C9 C8 121.3(2) . . ?
N3 C9 C13 117.7(2) . . ?
C8 C9 C13 121.0(2) . . ?
C8 N2 C10 117.5(2) . . ?
C8 N2 Ag1 123.72(16) . . ?
C10 N2 Ag1 117.16(16) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 S1 119.08(18) . . ?
C6 C1 S1 120.42(17) . . ?
N3 C11 C10 121.9(2) . . ?
N3 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 N1 118.8(2) . . ?
C4 C5 N1 120.4(2) . . ?
N2 C10 C11 121.4(2) . . ?
N2 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C8 C9 120.4(2) . . ?
N2 C8 C12 118.8(2) . . ?
C9 C8 C12 120.7(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 2.253(2) . ?
Ag1 N1 2.293(2) . ?
Ag1 N3 2.451(2) 6_656 ?
Ag1 O3 2.784(2) 7_665 ?
S1 O2 1.4517(19) . ?
S1 O1 1.4521(19) . ?
S1 O3 1.4570(19) . ?
S1 C1 1.776(2) . ?
N1 C5 1.425(3) . ?
N1 H1N 0.91(3) . ?
N1 H2N 0.83(3) . ?
N3 C9 1.333(3) . ?
N3 C11 1.335(3) . ?
N3 Ag1 2.451(2) 6_556 ?
C4 C3 1.386(4) . ?
C4 C5 1.400(3) . ?
C4 C7 1.497(3) . ?
C9 C8 1.400(3) . ?
C9 C13 1.493(3) . ?
N2 C8 1.338(3) . ?
N2 C10 1.343(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.387(3) . ?
C11 C10 1.366(4) . ?
C11 H11 0.9300 . ?
C5 C6 1.395(3) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C8 C12 1.495(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 C2 1.387(4) . ?
C3 H3 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2 H2 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
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
N1 H2N O1 0.83(3) 2.15(3) 2.977(3) 174(3) 3_455
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 C5 -149.69(17) . . . . ?
N3 Ag1 N1 C5 10.14(17) 6_656 . . . ?
C11 N3 C9 C8 -0.2(3) . . . . ?
Ag1 N3 C9 C8 -166.45(16) 6_556 . . . ?
C11 N3 C9 C13 179.3(2) . . . . ?
Ag1 N3 C9 C13 13.0(3) 6_556 . . . ?
N1 Ag1 N2 C8 84.1(3) . . . . ?
N3 Ag1 N2 C8 -74.9(2) 6_656 . . . ?
N1 Ag1 N2 C10 -110.8(2) . . . . ?
N3 Ag1 N2 C10 90.2(2) 6_656 . . . ?
O2 S1 C1 C2 -148.1(2) . . . . ?
O1 S1 C1 C2 -27.0(2) . . . . ?
O3 S1 C1 C2 91.8(2) . . . . ?
O2 S1 C1 C6 33.0(2) . . . . ?
O1 S1 C1 C6 154.13(19) . . . . ?
O3 S1 C1 C6 -87.1(2) . . . . ?
C9 N3 C11 C10 -2.6(4) . . . . ?
Ag1 N3 C11 C10 164.8(2) 6_556 . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C7 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C5 N1 175.2(2) . . . . ?
C7 C4 C5 N1 -5.7(4) . . . . ?
Ag1 N1 C5 C6 91.9(2) . . . . ?
Ag1 N1 C5 C4 -85.4(2) . . . . ?
C8 N2 C10 C11 0.0(4) . . . . ?
Ag1 N2 C10 C11 -166.0(2) . . . . ?
N3 C11 C10 N2 2.8(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
S1 C1 C6 C5 178.82(17) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
N1 C5 C6 C1 -175.4(2) . . . . ?
C10 N2 C8 C9 -2.8(3) . . . . ?
Ag1 N2 C8 C9 162.28(16) . . . . ?
C10 N2 C8 C12 176.1(2) . . . . ?
Ag1 N2 C8 C12 -18.9(3) . . . . ?
N3 C9 C8 N2 2.9(3) . . . . ?
C13 C9 C8 N2 -176.5(2) . . . . ?
N3 C9 C8 C12 -175.9(2) . . . . ?
C13 C9 C8 C12 4.6(3) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C7 C4 C3 C2 -178.8(3) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
S1 C1 C2 C3 179.5(2) . . . . ?
C4 C3 C2 C1 1.4(4) . . . . ?
