#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214171.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_7214171
loop_
_publ_author_name
'Wan, Chong-Qing'
'Zhang, Ya'
'Sun, Xin-Zhan'
'Yan, Hao-Jie'
_publ_section_title
;
 A series of 2-D and 3-D silver(i) coordination polymers constructed from
 a new angular-shaped di-2-pyrazinylsulfide: role of anions in molecular
 construction
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2959
_journal_paper_doi               10.1039/c3ce42404a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C16 H12 Ag3 Cl3 N8 O12 S2'
_chemical_formula_weight         1002.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m 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            4
_cell_length_a                   19.181(4)
_cell_length_b                   11.579(3)
_cell_length_c                   12.642(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2807.7(11)
_computing_cell_refinement       'APEX2 and SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9653
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0401
_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)+(0.0372P)²+20.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                1347
_reflns_number_total             1894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42404a.txt
_cod_data_source_block           1
_cod_original_cell_volume        2808.0(10)
_cod_original_sg_symbol_H-M      Imma
_cod_database_code               7214171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-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
Ag1 Ag 0.7500 0.7500 0.7500 0.0463(3) Uani 1 4 d S
Ag2 Ag 0.5000 0.2500 0.65739(7) 0.0350(2) Uani 1 4 d S
Ag3 Ag 0.5000 0.2500 0.89404(8) 0.0493(3) Uani 1 4 d S
N1 N 0.5833(2) 0.4030(4) 0.6911(4) 0.0427(11) Uani 1 1 d .
N2 N 0.6708(2) 0.5917(4) 0.7209(4) 0.0439(12) Uani 1 1 d .
S1 S 0.5000 0.46198(19) 0.85374(15) 0.0396(5) Uani 1 2 d S
C1 C 0.5720(3) 0.4815(5) 0.7653(4) 0.0336(11) Uani 1 1 d .
C2 C 0.6144(3) 0.5749(5) 0.7801(5) 0.0395(13) Uani 1 1 d .
H2A H 0.6035 0.6280 0.8328 0.047 Uiso 1 1 calc R
C3 C 0.6833(3) 0.5132(6) 0.6472(5) 0.0494(15) Uani 1 1 d .
H3A H 0.7231 0.5206 0.6057 0.059 Uiso 1 1 calc R
C4 C 0.6395(3) 0.4209(6) 0.6301(5) 0.0519(17) Uani 1 1 d .
H4A H 0.6491 0.3699 0.5752 0.062 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.2402(17) 0.4062(3) 0.0598(18) Uani 0.50 2 d SPDU
O1 O 0.5000 0.2500 0.2967(6) 0.059(2) Uani 1 4 d SDU
O2 O 0.5624(5) 0.2500 0.4556(8) 0.124(3) Uani 1 2 d SDU
O3 O 0.5000 0.1185(14) 0.4264(12) 0.084(4) Uani 0.50 2 d SPDU
Cl2 Cl 0.32597(12) 0.2500 0.95997(18) 0.0591(6) Uani 1 2 d SDU
O4 O 0.3220(8) 0.3737(10) 0.9466(13) 0.123(5) Uani 0.50 1 d PDU
O5 O 0.2739(5) 0.2500 1.0326(7) 0.123(4) Uani 1 2 d SDU
O6 O 0.3935(4) 0.2500 1.0034(7) 0.091(2) Uani 1 2 d SDU
O7 O 0.3160(8) 0.2500 0.8553(7) 0.179(6) Uani 1 2 d SDU
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'
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
N2 Ag1 N2 99.0(2) . 11_575
N2 Ag1 N2 180.0 . 13_666
N2 Ag1 N2 81.0(2) 11_575 13_666
N2 Ag1 N2 81.0(2) . 7_646
N2 Ag1 N2 180.000(1) 11_575 7_646
N2 Ag1 N2 99.0(2) 13_666 7_646
N1 Ag2 N1 159.7(2) 2_655 .
N1 Ag2 N1 93.9(2) 2_655 12_655
N1 Ag2 N1 82.5(2) . 12_655
N1 Ag2 N1 82.5(2) 2_655 11_565
N1 Ag2 N1 93.9(2) . 11_565
N1 Ag2 N1 159.7(2) 12_655 11_565
N1 Ag2 Ag3 79.87(12) 2_655 .
N1 Ag2 Ag3 79.87(12) . .
N1 Ag2 Ag3 79.87(12) 12_655 .
N1 Ag2 Ag3 79.87(12) 11_565 .
O6 Ag3 O6 111.8(4) 2_655 .
O6 Ag3 S1 96.54(4) 2_655 2_655
O6 Ag3 S1 96.54(4) . 2_655
O6 Ag3 S1 96.54(4) 2_655 .
O6 Ag3 S1 96.54(4) . .
S1 Ag3 S1 156.55(10) 2_655 .
O6 Ag3 Ag2 124.09(19) 2_655 .
O6 Ag3 Ag2 124.09(19) . .
S1 Ag3 Ag2 78.27(5) 2_655 .
S1 Ag3 Ag2 78.27(5) . .
C1 N1 C4 115.6(5) . .
C1 N1 Ag2 121.2(4) . .
C4 N1 Ag2 122.8(4) . .
C3 N2 C2 116.3(5) . .
C3 N2 Ag1 121.0(4) . .
C2 N2 Ag1 122.6(4) . .
C1 S1 C1 100.9(3) 12_655 .
C1 S1 Ag3 104.51(19) 12_655 .
C1 S1 Ag3 104.51(19) . .
N1 C1 C2 123.0(5) . .
N1 C1 S1 118.8(4) . .
C2 C1 S1 118.2(4) . .
N2 C2 C1 121.5(5) . .
N2 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
N2 C3 C4 122.2(6) . .
N2 C3 H3A 118.9 . .
C4 C3 H3A 118.9 . .
N1 C4 C3 121.4(6) . .
N1 C4 H4A 119.3 . .
C3 C4 H4A 119.3 . .
Cl1 Cl1 O2 85.2(9) 2_655 2_655
Cl1 Cl1 O2 85.2(8) 2_655 .
O2 Cl1 O2 124.2(10) 2_655 .
Cl1 Cl1 O1 85.3(8) 2_655 .
O2 Cl1 O1 116.9(5) 2_655 .
O2 Cl1 O1 116.9(5) . .
Cl1 Cl1 O3 169.8(6) 2_655 .
O2 Cl1 O3 90.1(9) 2_655 .
O2 Cl1 O3 90.1(9) . .
O1 Cl1 O3 104.9(11) . .
Cl1 Cl1 O3 8.8(6) 2_655 2_655
O2 Cl1 O3 81.1(8) 2_655 2_655
O2 Cl1 O3 81.1(8) . 2_655
O1 Cl1 O3 94.1(11) . 2_655
O3 Cl1 O3 160.9(12) . 2_655
Cl1 O1 Cl1 9.4(16) 2_655 .
Cl1 O2 Cl1 9.7(17) . 2_655
Cl1 O3 Cl1 1.4(2) . 2_655
O7 Cl2 O5 124.4(8) . .
O7 Cl2 O6 121.2(7) . .
O5 Cl2 O6 114.5(6) . .
O7 Cl2 O4 82.9(7) . .
O5 Cl2 O4 92.3(6) . .
O6 Cl2 O4 95.4(6) . .
O7 Cl2 O4 82.9(7) . 11_565
O5 Cl2 O4 92.3(6) . 11_565
O6 Cl2 O4 95.4(6) . 11_565
O4 Cl2 O4 165.3(14) . 11_565
Cl2 O6 Ag3 123.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.409(5) .
Ag1 N2 2.409(5) 11_575
Ag1 N2 2.409(5) 13_666
Ag1 N2 2.409(5) 7_646
Ag2 N1 2.424(5) 2_655
Ag2 N1 2.424(5) .
Ag2 N1 2.424(5) 12_655
Ag2 N1 2.424(5) 11_565
Ag2 Ag3 2.9918(14) .
Ag3 O6 2.466(7) 2_655
Ag3 O6 2.466(7) .
Ag3 S1 2.507(2) 2_655
Ag3 S1 2.507(2) .
N1 C1 1.324(7) .
N1 C4 1.342(7) .
N2 C3 1.324(8) .
N2 C2 1.330(7) .
S1 C1 1.792(5) 12_655
S1 C1 1.792(5) .
C1 C2 1.365(8) .
C2 H2A 0.9300 .
C3 C4 1.376(9) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
Cl1 Cl1 0.23(4) 2_655
Cl1 O2 1.355(8) 2_655
Cl1 O2 1.355(8) .
Cl1 O1 1.390(8) .
Cl1 O3 1.432(15) .
Cl1 O3 1.66(3) 2_655
O1 Cl1 1.390(8) 2_655
O2 Cl1 1.355(8) 2_655
O3 Cl1 1.66(3) 2_655
Cl2 O7 1.337(9) .
Cl2 O5 1.357(7) .
Cl2 O6 1.407(7) .
Cl2 O4 1.445(11) .
Cl2 O4 1.445(11) 11_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
N1 Ag2 Ag3 O6 132.05(12) 2_655 2_655
N1 Ag2 Ag3 O6 -47.95(12) . 2_655
N1 Ag2 Ag3 O6 -132.05(12) 12_655 2_655
N1 Ag2 Ag3 O6 47.95(12) 11_565 2_655
N1 Ag2 Ag3 O6 -47.95(12) 2_655 .
N1 Ag2 Ag3 O6 132.05(12) . .
N1 Ag2 Ag3 O6 47.95(12) 12_655 .
N1 Ag2 Ag3 O6 -132.05(12) 11_565 .
N1 Ag2 Ag3 S1 42.05(12) 2_655 2_655
N1 Ag2 Ag3 S1 -137.95(12) . 2_655
N1 Ag2 Ag3 S1 137.95(12) 12_655 2_655
N1 Ag2 Ag3 S1 -42.05(12) 11_565 2_655
N1 Ag2 Ag3 S1 -137.95(12) 2_655 .
N1 Ag2 Ag3 S1 42.05(12) . .
N1 Ag2 Ag3 S1 -42.05(12) 12_655 .
N1 Ag2 Ag3 S1 137.95(12) 11_565 .
N1 Ag2 N1 C1 -42.9(4) 2_655 .
N1 Ag2 N1 C1 38.1(5) 12_655 .
N1 Ag2 N1 C1 -121.8(4) 11_565 .
Ag3 Ag2 N1 C1 -42.9(4) . .
N1 Ag2 N1 C4 144.1(5) 2_655 .
N1 Ag2 N1 C4 -135.0(5) 12_655 .
N1 Ag2 N1 C4 65.1(5) 11_565 .
Ag3 Ag2 N1 C4 144.1(5) . .
N2 Ag1 N2 C3 122.1(4) 11_575 .
N2 Ag1 N2 C3 -20(41) 13_666 .
N2 Ag1 N2 C3 -57.9(4) 7_646 .
N2 Ag1 N2 C2 -61.2(5) 11_575 .
N2 Ag1 N2 C2 157(34) 13_666 .
N2 Ag1 N2 C2 118.8(5) 7_646 .
O6 Ag3 S1 C1 176.3(3) 2_655 12_655
O6 Ag3 S1 C1 -70.7(3) . 12_655
S1 Ag3 S1 C1 52.79(17) 2_655 12_655
Ag2 Ag3 S1 C1 52.79(17) . 12_655
O6 Ag3 S1 C1 70.7(3) 2_655 .
O6 Ag3 S1 C1 -176.3(3) . .
S1 Ag3 S1 C1 -52.79(17) 2_655 .
Ag2 Ag3 S1 C1 -52.79(17) . .
C4 N1 C1 C2 -0.2(8) . .
Ag2 N1 C1 C2 -173.8(4) . .
C4 N1 C1 S1 -177.7(5) . .
Ag2 N1 C1 S1 8.8(6) . .
C1 S1 C1 N1 -68.2(5) 12_655 .
Ag3 S1 C1 N1 40.1(5) . .
C1 S1 C1 C2 114.2(4) 12_655 .
Ag3 S1 C1 C2 -137.5(4) . .
C3 N2 C2 C1 0.0(8) . .
Ag1 N2 C2 C1 -176.9(4) . .
N1 C1 C2 N2 -0.9(9) . .
S1 C1 C2 N2 176.6(4) . .
C2 N2 C3 C4 2.0(9) . .
Ag1 N2 C3 C4 178.9(5) . .
C1 N1 C4 C3 2.2(9) . .
Ag2 N1 C4 C3 175.6(5) . .
N2 C3 C4 N1 -3.2(11) . .
O2 Cl1 O1 Cl1 82.2(14) 2_655 2_655
O2 Cl1 O1 Cl1 -82.2(13) . 2_655
O3 Cl1 O1 Cl1 180.000(15) . 2_655
O3 Cl1 O1 Cl1 0.000(15) 2_655 2_655
O2 Cl1 O2 Cl1 -80.8(16) 2_655 2_655
O1 Cl1 O2 Cl1 82.2(13) . 2_655
O3 Cl1 O2 Cl1 -170.9(6) . 2_655
O3 Cl1 O2 Cl1 -7.9(5) 2_655 2_655
O2 Cl1 O3 Cl1 -62.1(5) 2_655 2_655
O2 Cl1 O3 Cl1 62.1(5) . 2_655
O1 Cl1 O3 Cl1 180.00(9) . 2_655
O3 Cl1 O3 Cl1 0.00(8) 2_655 2_655
O7 Cl2 O6 Ag3 0.000(2) . .
O5 Cl2 O6 Ag3 180.0 . .
O4 Cl2 O6 Ag3 -85.0(7) . .
O4 Cl2 O6 Ag3 85.0(7) 11_565 .
O6 Ag3 O6 Cl2 180.0 2_655 .
S1 Ag3 O6 Cl2 -80.25(5) 2_655 .
S1 Ag3 O6 Cl2 80.25(5) . .
Ag2 Ag3 O6 Cl2 0.000(1) . .
