#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218800.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_7218800
loop_
_publ_author_name
'Wan, Chong-Qing'
'Sun, Xiao-Li'
'Li, Ai-Min'
'Sun, Xin-Zhan'
'Lee, Hung Kay'
'Han, Hong-Liang'
'Che, Guang-Bo'
_publ_section_title
;
 A series of silver(i) coordination polymers of a new linear
 4-((pyridin-4-ylthio)methyl)pyridine ligand: the role of organic and
 inorganic anions
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              797
_journal_paper_doi               10.1039/C4CE02029D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C11 H10 Ag N3 O3 S'
_chemical_formula_weight         372.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 123.909(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.775(3)
_cell_length_b                   8.596(2)
_cell_length_c                   16.451(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1264.6(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7700
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1383
_reflns_number_total             2789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02029d2.cif
_cod_data_source_block           CCDC999955
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218794--7218803.cif.
;
_cod_original_cell_volume        1264.5(6)
_cod_database_code               7218800
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.88900(7) 0.45577(9) 0.72716(4) 0.0698(3) Uani 1 1 d . . . . .
S1 S 0.3578(3) 0.4069(3) 0.24701(16) 0.0479(7) Uani 0.819(5) 1 d D . P A 1
C6 C 0.3911(11) 0.5685(11) 0.1893(7) 0.050(2) Uani 0.819(5) 1 d D . P A 1
H6A H 0.3845 0.6675 0.2150 0.060 Uiso 0.819(5) 1 calc R U P A 1
H6B H 0.4888 0.5598 0.1998 0.060 Uiso 0.819(5) 1 calc R U P A 1
C6' C 0.453(5) 0.402(4) 0.2602(14) 0.0479(7) Uani 0.181(5) 1 d D . P A 2
H6'A H 0.3965 0.3070 0.2317 0.057 Uiso 0.181(5) 1 calc R U P A 2
H6'B H 0.5327 0.4072 0.2493 0.057 Uiso 0.181(5) 1 calc R U P A 2
S1' S 0.3322(14) 0.5741(14) 0.2111(8) 0.050(2) Uani 0.181(5) 1 d D . P A 2
N1 N 0.7380(7) 0.4236(7) 0.5699(4) 0.0489(16) Uani 1 1 d . . . . .
N2 N 0.0575(7) 0.5166(7) -0.1203(4) 0.0527(16) Uani 1 1 d . . . . .
C1 C 0.6195(8) 0.3254(9) 0.5321(5) 0.0524(19) Uani 1 1 d . . . . .
H1A H 0.6129 0.2599 0.5745 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5089(8) 0.3187(8) 0.4337(5) 0.0501(18) Uani 1 1 d . . . . .
H2A H 0.4301 0.2490 0.4110 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5141(8) 0.4139(8) 0.3691(5) 0.0491(19) Uani 1 1 d D . . . .
C4 C 0.6404(9) 0.5120(8) 0.4076(6) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.6519 0.5763 0.3668 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7452(9) 0.5099(9) 0.5065(6) 0.0520(19) Uani 1 1 d . . . . .
H5A H 0.8280 0.5744 0.5309 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2676(8) 0.5528(9) 0.0814(5) 0.053(2) Uani 1 1 d D . . . .
C8 C 0.1450(8) 0.6495(9) 0.0282(5) 0.0502(18) Uani 1 1 d . . . . .
H8A H 0.1300 0.7294 0.0600 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0474(8) 0.6299(9) -0.0685(5) 0.0498(18) Uani 1 1 d . . . . .
H9A H -0.0321 0.6992 -0.1015 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1806(8) 0.4208(9) -0.0699(5) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.1941 0.3437 -0.1040 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2839(9) 0.4358(9) 0.0289(6) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.3649 0.3681 0.0611 0.080 Uiso 1 1 calc R U . . .
N3 N 0.8089(10) 0.0588(11) 0.7661(6) 0.071(2) Uani 1 1 d . . . . .
O1 O 0.6800(9) 0.1047(12) 0.7117(6) 0.132(3) Uani 1 1 d . . . . .
O2 O 0.8363(12) -0.0765(8) 0.7809(7) 0.127(3) Uani 1 1 d . . . . .
O3 O 0.9117(9) 0.1559(10) 0.8058(6) 0.110(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_3
N1 Ag1 N2 171.0(2) 1_656
C3 S1 C6 103.1(4) .
C7 C6 S1 104.0(6) .
C7 C6 H6A 111.0 .
S1 C6 H6A 111.0 .
C7 C6 H6B 111.0 .
S1 C6 H6B 111.0 .
H6A C6 H6B 109.0 .
C3 C6' S1' 101.4(13) .
C3 C6' H6'A 111.5 .
S1' C6' H6'A 111.5 .
C3 C6' H6'B 111.5 .
S1' C6' H6'B 111.5 .
H6'A C6' H6'B 109.3 .
C6' S1' C7 98.4(8) .
C5 N1 C1 116.3(6) .
C5 N1 Ag1 122.4(5) .
C1 N1 Ag1 120.9(5) .
C9 N2 C10 116.4(6) .
C9 N2 Ag1 126.5(5) 1_454
C10 N2 Ag1 116.9(5) 1_454
N1 C1 C2 122.8(7) .
N1 C1 H1A 118.6 .
C2 C1 H1A 118.6 .
C3 C2 C1 120.3(7) .
C3 C2 H2A 119.8 .
C1 C2 H2A 119.8 .
C2 C3 C4 117.1(6) .
C2 C3 C6' 133.9(18) .
C4 C3 C6' 104(2) .
C2 C3 S1 116.0(6) .
C4 C3 S1 126.9(6) .
C5 C4 C3 118.3(7) .
C5 C4 H4A 120.9 .
C3 C4 H4A 120.9 .
N1 C5 C4 125.1(8) .
N1 C5 H5A 117.4 .
C4 C5 H5A 117.4 .
C8 C7 C11 116.5(7) .
C8 C7 C6 126.3(8) .
C11 C7 C6 117.1(8) .
C8 C7 S1' 106.4(7) .
C11 C7 S1' 133.5(7) .
C9 C8 C7 121.0(7) .
C9 C8 H8A 119.5 .
C7 C8 H8A 119.5 .
N2 C9 C8 124.0(7) .
N2 C9 H9A 118.0 .
C8 C9 H9A 118.0 .
C11 C10 N2 122.0(8) .
C11 C10 H10A 119.0 .
N2 C10 H10A 119.0 .
C10 C11 C7 120.1(7) .
C10 C11 H11A 120.0 .
C7 C11 H11A 120.0 .
O2 N3 O1 121.0(11) .
O2 N3 O3 120.1(9) .
O1 N3 O3 118.9(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.172(6) .
Ag1 N2 2.188(6) 1_656
S1 C3 1.761(7) .
S1 C6 1.827(9) .
C6 C7 1.518(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6' C3 1.529(18) .
C6' S1' 1.834(19) .
C6' H6'A 0.9700 .
C6' H6'B 0.9700 .
S1' C7 1.848(12) .
N1 C5 1.317(9) .
N1 C1 1.358(9) .
N2 C9 1.338(9) .
N2 C10 1.377(9) .
N2 Ag1 2.188(6) 1_454
C1 C2 1.375(10) .
C1 H1A 0.9300 .
C2 C3 1.367(10) .
C2 H2A 0.9300 .
C3 C4 1.415(11) .
C4 C5 1.369(11) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C7 C8 1.383(10) .
C7 C11 1.400(11) .
C8 C9 1.341(10) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.371(11) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
N3 O2 1.191(9) .
N3 O1 1.224(10) .
N3 O3 1.242(10) .
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
C3 S1_a C6_a C7 173.4(6) .
C3 C6' S1' C7 179(2) .
C5 N1 C1 C2 -2.4(10) .
Ag1 N1 C1 C2 170.0(6) .
N1 C1 C2 C3 -0.4(11) .
C1 C2 C3 C4 2.9(11) .
C1 C2 C3 C6' 153.3(18) .
C1 C2 C3 S1 -174.5(6) .
S1' C6' C3 C2 120.7(16) .
S1' C6' C3 C4 -86(2) .
S1' C6' C3 S1 54.5(12) .
C6 S1 C3 C2 171.0(6) .
C6 S1 C3 C4 -6.0(8) .
C6 S1 C3 C6' -56(2) .
C2 C3 C4 C5 -2.5(11) .
C6' C3 C4 C5 -161.0(10) .
S1 C3 C4 C5 174.5(6) .
C1 N1 C5 C4 2.9(11) .
Ag1 N1 C5 C4 -169.4(6) .
C3 C4 C5 N1 -0.4(12) .
S1 C6 C7 C8 108.5(8) .
S1 C6 C7 C11 -76.1(9) .
S1 C6 C7 S1' 56.5(10) .
C6' S1' C7 C8 164.7(17) .
C6' S1' C7 C11 8(2) .
C6' S1' C7 C6 -56.7(19) .
C11 C7 C8 C9 0.5(11) .
C6 C7 C8 C9 175.9(8) .
S1' C7 C8 C9 -161.1(7) .
C10 N2 C9 C8 -3.1(11) .
Ag1 N2 C9 C8 171.0(5) 1_454
C7 C8 C9 N2 1.5(12) .
C9 N2 C10 C11 2.9(11) .
Ag1 N2 C10 C11 -171.7(6) 1_454
N2 C10 C11 C7 -1.2(13) .
C8 C7 C11 C10 -0.5(12) .
C6 C7 C11 C10 -176.4(8) .
S1' C7 C11 C10 154.7(9) .
