#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338875.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_4338875
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         'C17 H18 Ag N3 O3 S, 2(H2 O)'
_chemical_formula_sum            'C17 H22 Ag N3 O5 S'
_chemical_formula_weight         488.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   21.902(3)
_cell_length_b                   21.902(3)
_cell_length_c                   20.776(4)
_cell_measurement_reflns_used    22480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8631(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26087
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_correction_T_min  0.8070
_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    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0371
_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)+(0.0334P)²+13.4597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3596
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070147s-file003.cif
_cod_data_source_block           compound-9
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4338875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
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 0.691378(18) 1.08931(2) 0.499137(10) 0.04359(11) Uani 1 1 d .
S1 S 0.44496(6) 0.86876(7) 0.20815(6) 0.0418(3) Uani 1 1 d .
N2 N 0.45264(19) 0.9845(2) 0.39691(18) 0.0332(8) Uani 1 1 d .
N1 N 0.58091(18) 1.04863(19) 0.46186(18) 0.0326(8) Uani 1 1 d .
O3 O 0.4233(3) 0.9141(3) 0.2361(2) 0.0833(15) Uani 1 1 d .
N3 N 0.7124(2) 1.0111(2) 0.4275(2) 0.0352(9) Uani 1 1 d .
HN2 H 0.727(2) 0.987(2) 0.451(2) 0.015(10) Uiso 1 1 d .
HN1 H 0.752(2) 1.040(2) 0.4072(19) 0.012(9) Uiso 1 1 d .
C2 C 0.5251(2) 0.9879(2) 0.4841(2) 0.0339(10) Uani 1 1 d .
C11 C 0.5358(2) 0.8834(2) 0.3098(2) 0.0304(9) Uani 1 1 d .
C12 C 0.4747(2) 0.8375(2) 0.2733(2) 0.0354(10) Uani 1 1 d .
C16 C 0.6116(2) 0.8966(2) 0.4019(2) 0.0325(9) Uani 1 1 d .
H16 H 0.6217 0.8772 0.4373 0.039 Uiso 1 1 calc R
C9 C 0.6383(2) 0.9954(2) 0.3352(2) 0.0330(9) Uani 1 1 d .
H9 H 0.6675 1.0429 0.3257 0.040 Uiso 1 1 calc R
C10 C 0.5804(2) 0.9551(2) 0.2968(2) 0.0345(10) Uani 1 1 d .
H10 H 0.5709 0.9758 0.2620 0.041 Uiso 1 1 calc R
O2 O 0.5016(2) 0.9044(4) 0.1654(2) 0.105(2) Uani 1 1 d .
C17 C 0.5528(2) 0.8539(2) 0.3634(2) 0.0290(9) Uani 1 1 d .
C8 C 0.6541(2) 0.9665(2) 0.3878(2) 0.0328(9) Uani 1 1 d .
C15 C 0.5090(2) 0.7808(2) 0.3772(2) 0.0389(11) Uani 1 1 d .
H15 H 0.5194 0.7619 0.4128 0.047 Uiso 1 1 calc R
C1 C 0.4610(2) 0.9566(3) 0.4517(2) 0.0345(10) Uani 1 1 d .
C5 C 0.3970(3) 0.8893(3) 0.4764(3) 0.0490(13) Uani 1 1 d .
H5A H 0.3945 0.8923 0.5228 0.059 Uiso 1 1 calc R
H5B H 0.3546 0.8860 0.4583 0.059 Uiso 1 1 calc R
O1 O 0.3868(3) 0.8080(3) 0.1800(3) 0.118(2) Uani 1 1 d .
C4 C 0.5075(2) 1.0457(2) 0.3769(2) 0.0326(9) Uani 1 1 d .
H4 H 0.5026 1.0673 0.3403 0.039 Uiso 1 1 calc R
C3 C 0.5713(2) 1.0774(2) 0.4094(2) 0.0330(10) Uani 1 1 d .
H3 H 0.6083 1.1197 0.3941 0.040 Uiso 1 1 calc R
C13 C 0.4354(3) 0.7670(3) 0.2871(3) 0.0452(12) Uani 1 1 d .
H13 H 0.3970 0.7378 0.2614 0.054 Uiso 1 1 calc R
C14 C 0.4529(3) 0.7382(3) 0.3403(3) 0.0468(12) Uani 1 1 d .
H14 H 0.4260 0.6903 0.3497 0.056 Uiso 1 1 calc R
C6 C 0.3988(4) 0.8265(4) 0.4606(5) 0.100(3) Uani 1 1 d .
H6A H 0.3574 0.7862 0.4773 0.150 Uiso 1 1 calc R
H6B H 0.4400 0.8288 0.4791 0.150 Uiso 1 1 calc R
H6C H 0.4001 0.8224 0.4146 0.150 Uiso 1 1 calc R
C7 C 0.5374(3) 0.9584(3) 0.5440(3) 0.0546(14) Uani 1 1 d .
H7A H 0.5850 0.9882 0.5583 0.082 Uiso 1 1 calc R
H7B H 0.5296 0.9119 0.5356 0.082 Uiso 1 1 calc R
H7C H 0.5054 0.9560 0.5769 0.082 Uiso 1 1 calc R
OW1 O 0.8447(3) 1.1124(3) 0.3570(2) 0.0785(14) Uani 1 1 d .
H1B H 0.858(5) 1.161(5) 0.363(4) 0.118 Uiso 1 1 d .
H1A H 0.871(3) 1.102(3) 0.383(2) 0.032(13) Uiso 1 1 d .
OW2 O 0.9255(5) 1.0720(6) 0.4392(4) 0.140(3) Uani 1 1 d D
H2A H 0.946(6) 1.051(4) 0.423(6) 0.211 Uiso 1 1 d D
H2B H 0.949(3) 1.1121(18) 0.420(3) 0.06(2) Uiso 1 1 d 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 N1 162.14(13) 17_564 .
N2 Ag1 N3 102.51(13) 17_564 .
N1 Ag1 N3 93.08(13) . .
O2 S1 O3 112.4(4) . .
O2 S1 O1 112.8(4) . .
O3 S1 O1 111.4(4) . .
O2 S1 C12 107.7(2) . .
O3 S1 C12 105.8(2) . .
O1 S1 C12 106.2(3) . .
C4 N2 C1 117.2(4) . .
C4 N2 Ag1 116.5(3) . 11_464
C1 N2 Ag1 126.2(3) . 11_464
C3 N1 C2 117.7(4) . .
C3 N1 Ag1 119.2(3) . .
C2 N1 Ag1 122.1(3) . .
C8 N3 Ag1 114.2(3) . .
C8 N3 HN2 112(3) . .
Ag1 N3 HN2 109(3) . .
C8 N3 HN1 116(3) . .
Ag1 N3 HN1 105(3) . .
HN2 N3 HN1 99(4) . .
N1 C2 C1 120.7(4) . .
N1 C2 C7 116.1(4) . .
C1 C2 C7 123.3(4) . .
C10 C11 C12 124.8(4) . .
C10 C11 C17 117.7(4) . .
C12 C11 C17 117.5(4) . .
C13 C12 C11 121.4(4) . .
C13 C12 S1 116.7(4) . .
C11 C12 S1 121.9(3) . .
C8 C16 C17 120.5(4) . .
C8 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C10 C9 C8 121.6(4) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 120.5(4) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C16 C17 C15 120.7(4) . .
C16 C17 C11 120.2(4) . .
C15 C17 C11 119.0(4) . .
C16 C8 C9 119.5(4) . .
C16 C8 N3 121.3(4) . .
C9 C8 N3 119.1(4) . .
C14 C15 C17 122.1(5) . .
C14 C15 H15 119.0 . .
C17 C15 H15 119.0 . .
N2 C1 C2 121.2(4) . .
N2 C1 C5 117.0(4) . .
C2 C1 C5 121.7(4) . .
C6 C5 C1 113.4(5) . .
C6 C5 H5A 108.9 . .
C1 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
C1 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N2 C4 C3 121.6(4) . .
N2 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
N1 C3 C4 121.4(4) . .
N1 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C12 C13 C14 120.6(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 119.3(5) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
H1B OW1 H1A 109(6) . .
H2A OW2 H2B 98.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.239(4) 17_564
Ag1 N1 2.257(3) .
Ag1 N3 2.481(4) .
S1 O2 1.404(4) .
S1 O3 1.421(4) .
S1 O1 1.429(5) .
S1 C12 1.781(5) .
N2 C4 1.343(6) .
N2 C1 1.346(6) .
N2 Ag1 2.239(4) 11_464
N1 C3 1.327(6) .
N1 C2 1.361(6) .
N3 C8 1.419(6) .
N3 HN2 0.89(4) .
N3 HN1 0.88(4) .
C2 C1 1.390(6) .
C2 C7 1.488(7) .
C11 C10 1.401(6) .
C11 C12 1.425(6) .
C11 C17 1.427(6) .
C12 C13 1.371(6) .
C16 C8 1.369(6) .
C16 C17 1.404(6) .
C16 H16 0.9300 .
C9 C10 1.381(6) .
C9 C8 1.390(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C17 C15 1.424(6) .
C15 C14 1.351(7) .
C15 H15 0.9300 .
C1 C5 1.528(7) .
C5 C6 1.434(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4 C3 1.386(6) .
C4 H4 0.9300 .
C3 H3 0.9300 .
C13 C14 1.416(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
OW1 H1B 0.96(9) .
OW1 H1A 0.91(5) .
OW2 H2A 0.857(10) .
OW2 H2B 0.865(10) .
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
N3 HN2 O2 0.89(4) 2.02(5) 2.902(6) 177(4) 8_665
OW2 H2B O1 0.865(10) 2.82(7) 2.878(11) 85(5) 7
OW1 H1A OW2 0.91(5) 1.99(6) 2.898(11) 176(5) .
N3 HN1 OW1 0.88(4) 2.13(4) 3.006(7) 176(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
N2 Ag1 N1 C3 123.2(4) 17_564
N3 Ag1 N1 C3 -85.8(3) .
N2 Ag1 N1 C2 -68.7(6) 17_564
N3 Ag1 N1 C2 82.2(3) .
N2 Ag1 N3 C8 170.5(3) 17_564
N1 Ag1 N3 C8 -0.7(3) .
C3 N1 C2 C1 1.4(6) .
Ag1 N1 C2 C1 -166.8(3) .
C3 N1 C2 C7 -178.4(4) .
Ag1 N1 C2 C7 13.4(6) .
C10 C11 C12 C13 176.8(5) .
C17 C11 C12 C13 -2.7(6) .
C10 C11 C12 S1 -4.0(6) .
C17 C11 C12 S1 176.4(3) .
O2 S1 C12 C13 -126.5(5) .
O3 S1 C12 C13 113.2(4) .
O1 S1 C12 C13 -5.4(5) .
O2 S1 C12 C11 54.4(5) .
O3 S1 C12 C11 -66.0(5) .
O1 S1 C12 C11 175.4(5) .
C8 C9 C10 C11 -0.3(7) .
C12 C11 C10 C9 179.9(4) .
C17 C11 C10 C9 -0.6(6) .
C8 C16 C17 C15 179.0(4) .
C8 C16 C17 C11 -1.4(6) .
C10 C11 C17 C16 1.4(6) .
C12 C11 C17 C16 -179.0(4) .
C10 C11 C17 C15 -179.0(4) .
C12 C11 C17 C15 0.6(6) .
C17 C16 C8 C9 0.6(7) .
C17 C16 C8 N3 177.8(4) .
C10 C9 C8 C16 0.3(7) .
C10 C9 C8 N3 -177.0(4) .
Ag1 N3 C8 C16 -103.0(4) .
Ag1 N3 C8 C9 74.3(5) .
C16 C17 C15 C14 -178.7(4) .
C11 C17 C15 C14 1.7(6) .
C4 N2 C1 C2 -3.7(6) .
Ag1 N2 C1 C2 172.5(3) 11_464
C4 N2 C1 C5 176.5(4) .
Ag1 N2 C1 C5 -7.3(6) 11_464
N1 C2 C1 N2 1.6(7) .
C7 C2 C1 N2 -178.7(5) .
N1 C2 C1 C5 -178.7(4) .
C7 C2 C1 C5 1.1(7) .
N2 C1 C5 C6 99.5(6) .
C2 C1 C5 C6 -80.3(7) .
C1 N2 C4 C3 3.0(6) .
Ag1 N2 C4 C3 -173.5(3) 11_464
C2 N1 C3 C4 -2.0(6) .
Ag1 N1 C3 C4 166.5(3) .
N2 C4 C3 N1 -0.2(7) .
C11 C12 C13 C14 2.6(7) .
S1 C12 C13 C14 -176.5(4) .
C17 C15 C14 C13 -1.9(7) .
C12 C13 C14 C15 -0.3(8) .
