#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004343.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_7004343
loop_
_publ_author_name
'Wu, Hua'
'Dong, Xian-Wu'
'Liu, Hai-Yan'
'Ma, Jian-Fang'
'Li, Shun-Li'
'Yang, Jin'
'Liu, Ying-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 Influence of anionic sulfonate-containing co-ligands on the solid
 structures of silver complexes supported by 4,4′-bipyridine
 bridges
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5331
_journal_page_last               5341
_journal_paper_doi               10.1039/b806195e
_journal_year                    2008
_chemical_formula_moiety         'C20 H16 Ag N3 O3 S, H2 O'
_chemical_formula_sum            'C20 H18 Ag N3 O4 S'
_chemical_formula_weight         504.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.089(2)
_cell_length_b                   15.699(3)
_cell_length_c                   11.355(2)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1896.4(7)
_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 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18400
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0294
_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)+(0.0353P)²+1.0294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3618
_reflns_number_total             4319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806195e.txt
_cod_data_source_block           compd1
_cod_original_cell_volume        1896.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.15769(2) 0.579266(14) 0.687741(16) 0.04615(9) Uani 1 1 d . . .
C1 C 0.4792(2) 0.67729(14) 0.2462(2) 0.0283(5) Uani 1 1 d . . .
C2 C 0.4155(3) 0.72317(16) 0.1457(2) 0.0380(6) Uani 1 1 d . . .
H2 H 0.4432 0.7231 0.0756 0.046 Uiso 1 1 calc R . .
C3 C 0.3077(3) 0.77072(17) 0.1473(2) 0.0447(6) Uani 1 1 d . . .
H3 H 0.2634 0.8003 0.0775 0.054 Uiso 1 1 calc R . .
C4 C 0.2685(2) 0.77349(16) 0.2499(2) 0.0407(6) Uani 1 1 d . . .
H4 H 0.1984 0.8059 0.2502 0.049 Uiso 1 1 calc R . .
C5 C 0.3325(2) 0.72782(14) 0.3568(2) 0.0300(5) Uani 1 1 d . . .
C6 C 0.4385(2) 0.67674(14) 0.35547(19) 0.0266(4) Uani 1 1 d . . .
C7 C 0.4972(2) 0.62977(15) 0.4633(2) 0.0305(5) Uani 1 1 d . . .
H7 H 0.5645 0.5943 0.4639 0.037 Uiso 1 1 calc R . .
C8 C 0.4570(2) 0.63562(15) 0.5659(2) 0.0331(5) Uani 1 1 d . . .
H8 H 0.4966 0.6034 0.6346 0.040 Uiso 1 1 calc R . .
C9 C 0.3562(2) 0.68974(14) 0.5700(2) 0.0305(5) Uani 1 1 d . . .
C10 C 0.1936(3) 0.51450(18) 0.4518(2) 0.0437(6) Uani 1 1 d . . .
H10 H 0.2493 0.4806 0.5093 0.052 Uiso 1 1 calc R . .
C11 C 0.2002(3) 0.51364(17) 0.3321(2) 0.0400(6) Uani 1 1 d . . .
H11 H 0.2590 0.4793 0.3106 0.048 Uiso 1 1 calc R . .
C12 C 0.1195(2) 0.56391(14) 0.2441(2) 0.0269(4) Uani 1 1 d . . .
C13 C 0.0317(2) 0.61028(17) 0.2829(2) 0.0372(6) Uani 1 1 d . . .
H13 H -0.0270 0.6434 0.2269 0.045 Uiso 1 1 calc R . .
C14 C 0.0307(2) 0.60776(18) 0.4043(2) 0.0395(6) Uani 1 1 d . . .
H14 H -0.0291 0.6399 0.4279 0.047 Uiso 1 1 calc R . .
C15 C 0.1289(2) 0.56720(14) 0.1167(2) 0.0277(5) Uani 1 1 d . . .
C16 C 0.0610(3) 0.62294(19) 0.0307(2) 0.0572(9) Uani 1 1 d . . .
H16 H 0.0063 0.6610 0.0519 0.069 Uiso 1 1 calc R . .
C17 C 0.0726(3) 0.62326(19) -0.0872(2) 0.0579(9) Uani 1 1 d . . .
H17 H 0.0239 0.6616 -0.1432 0.069 Uiso 1 1 calc R . .
C18 C 0.2136(4) 0.5185(3) -0.0433(3) 0.0751(12) Uani 1 1 d . . .
H18 H 0.2676 0.4814 -0.0674 0.090 Uiso 1 1 calc R . .
C19 C 0.2066(4) 0.5138(3) 0.0752(3) 0.0738(12) Uani 1 1 d . . .
H19 H 0.2552 0.4738 0.1284 0.089 Uiso 1 1 calc R . .
C20 C 0.2951(2) 0.73380(15) 0.4660(2) 0.0326(5) Uani 1 1 d . . .
H20 H 0.2274 0.7685 0.4672 0.039 Uiso 1 1 calc R . .
N1 N 0.11138(19) 0.56143(13) 0.48885(17) 0.0334(4) Uani 1 1 d . . .
N2 N 0.1477(2) 0.57299(13) -0.12467(18) 0.0346(5) Uani 1 1 d . . .
N4 N 0.3178(2) 0.69345(14) 0.6769(2) 0.0372(5) Uani 1 1 d D . .
O1 O 0.63776(19) 0.64429(12) 0.12327(16) 0.0451(4) Uani 1 1 d . . .
O2 O 0.71945(17) 0.65860(13) 0.34289(17) 0.0455(4) Uani 1 1 d . . .
O3 O 0.6009(2) 0.53330(11) 0.25697(18) 0.0472(5) Uani 1 1 d . . .
OW1 O 0.4782(3) 0.38880(15) 0.1266(2) 0.0624(6) Uani 1 1 d D . .
S1 S 0.62019(6) 0.62385(4) 0.24270(5) 0.03113(13) Uani 1 1 d . . .
H1A H 0.516(3) 0.4345(17) 0.142(3) 0.047 Uiso 1 1 d D . .
H1B H 0.450(3) 0.3881(18) 0.053(2) 0.047 Uiso 1 1 d D . .
HN1 H 0.277(3) 0.7353(18) 0.682(3) 0.047 Uiso 1 1 d D . .
HN2 H 0.374(3) 0.6813(19) 0.743(3) 0.047 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
_geom_angle_publ_flag
N2 Ag1 N1 161.25(8) 1_556 . ?
N2 Ag1 N4 107.98(8) 1_556 . ?
N1 Ag1 N4 90.23(8) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 S1 118.61(18) . . ?
C6 C1 S1 120.52(17) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C20 121.1(2) . . ?
C4 C5 C6 119.4(2) . . ?
C20 C5 C6 119.5(2) . . ?
C7 C6 C5 117.5(2) . . ?
C7 C6 C1 124.7(2) . . ?
C5 C6 C1 117.9(2) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C20 C9 N4 122.0(2) . . ?
C20 C9 C8 118.6(2) . . ?
N4 C9 C8 119.4(2) . . ?
N1 C10 C11 123.3(2) . . ?
N1 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 116.1(2) . . ?
C13 C12 C15 122.9(2) . . ?
C11 C12 C15 121.0(2) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N1 C14 C13 122.8(2) . . ?
N1 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C16 C15 C19 114.6(2) . . ?
C16 C15 C12 122.9(2) . . ?
C19 C15 C12 122.5(2) . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N2 C17 C16 123.9(2) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N2 C18 C19 123.3(3) . . ?
N2 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C15 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C15 C19 H19 119.4 . . ?
C9 C20 C5 121.6(2) . . ?
C9 C20 H20 119.2 . . ?
C5 C20 H20 119.2 . . ?
C14 N1 C10 117.2(2) . . ?
C14 N1 Ag1 126.11(17) . . ?
C10 N1 Ag1 114.54(16) . . ?
C17 N2 C18 116.3(2) . . ?
C17 N2 Ag1 120.54(17) . 1_554 ?
C18 N2 Ag1 123.16(17) . 1_554 ?
C9 N4 Ag1 113.56(15) . . ?
C9 N4 HN1 114(2) . . ?
Ag1 N4 HN1 99(2) . . ?
C9 N4 HN2 116(2) . . ?
Ag1 N4 HN2 98(2) . . ?
HN1 N4 HN2 113(3) . . ?
H1A OW1 H1B 105(2) . . ?
O2 S1 O3 112.58(12) . . ?
O2 S1 O1 112.09(12) . . ?
O3 S1 O1 112.41(11) . . ?
O2 S1 C1 106.37(11) . . ?
O3 S1 C1 107.47(11) . . ?
O1 S1 C1 105.37(11) . . ?
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 2.166(2) 1_556 ?
Ag1 N1 2.188(2) . ?
Ag1 N4 2.550(2) . ?
C1 C2 1.366(3) . ?
C1 C6 1.435(3) . ?
C1 S1 1.785(2) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(3) . ?
C4 H4 0.9300 . ?
C5 C20 1.418(3) . ?
C5 C6 1.426(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.363(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9300 . ?
C9 C20 1.371(3) . ?
C9 N4 1.397(3) . ?
C10 N1 1.329(3) . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 C15 1.480(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 N1 1.329(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(3) . ?
C15 C19 1.378(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 N2 1.303(3) . ?
C17 H17 0.9300 . ?
C18 N2 1.319(4) . ?
C18 C19 1.371(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N2 Ag1 2.166(2) 1_554 ?
N4 HN1 0.81(3) . ?
N4 HN2 0.85(3) . ?
O1 S1 1.4592(18) . ?
O2 S1 1.448(2) . ?
O3 S1 1.4533(19) . ?
OW1 H1A 0.82(2) . ?
OW1 H1B 0.81(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 H1B O1 0.81(3) 2.03(2) 2.813(3) 165(3) 3_665
OW1 H1A O3 0.82(2) 2.07(2) 2.838(3) 154(3) .
N4 HN2 OW1 0.85(3) 2.17(3) 2.985(4) 160(3) 3_666
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
C6 C1 C2 C3 -0.3(4) . . . . ?
S1 C1 C2 C3 -176.1(2) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C20 177.1(2) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 -177.9(2) . . . . ?
C20 C5 C6 C7 3.7(3) . . . . ?
C4 C5 C6 C1 2.9(3) . . . . ?
C20 C5 C6 C1 -175.5(2) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
S1 C1 C6 C7 -5.5(3) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
S1 C1 C6 C5 173.59(16) . . . . ?
C5 C6 C7 C8 -2.4(3) . . . . ?
C1 C6 C7 C8 176.7(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C20 3.0(4) . . . . ?
C7 C8 C9 N4 179.7(2) . . . . ?
N1 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
C10 C11 C12 C15 177.0(2) . . . . ?
C11 C12 C13 C14 2.5(4) . . . . ?
C15 C12 C13 C14 -177.1(2) . . . . ?
C12 C13 C14 N1 -0.4(4) . . . . ?
C13 C12 C15 C16 7.2(4) . . . . ?
C11 C12 C15 C16 -172.4(3) . . . . ?
C13 C12 C15 C19 -172.4(3) . . . . ?
C11 C12 C15 C19 8.0(4) . . . . ?
C19 C15 C16 C17 -0.1(5) . . . . ?
C12 C15 C16 C17 -179.7(3) . . . . ?
C15 C16 C17 N2 -0.9(6) . . . . ?
N2 C18 C19 C15 -0.3(7) . . . . ?
C16 C15 C19 C18 0.6(6) . . . . ?
C12 C15 C19 C18 -179.8(4) . . . . ?
N4 C9 C20 C5 -178.2(2) . . . . ?
C8 C9 C20 C5 -1.6(3) . . . . ?
C4 C5 C20 C9 179.8(2) . . . . ?
C6 C5 C20 C9 -1.8(3) . . . . ?
C13 C14 N1 C10 -1.7(4) . . . . ?
C13 C14 N1 Ag1 160.6(2) . . . . ?
C11 C10 N1 C14 1.6(4) . . . . ?
C11 C10 N1 Ag1 -162.8(2) . . . . ?
N2 Ag1 N1 C14 82.5(3) 1_556 . . . ?
N4 Ag1 N1 C14 -83.9(2) . . . . ?
N2 Ag1 N1 C10 -114.7(3) 1_556 . . . ?
N4 Ag1 N1 C10 78.84(19) . . . . ?
C16 C17 N2 C18 1.1(5) . . . . ?
C16 C17 N2 Ag1 179.9(3) . . . 1_554 ?
C19 C18 N2 C17 -0.6(6) . . . . ?
C19 C18 N2 Ag1 -179.3(3) . . . 1_554 ?
C20 C9 N4 Ag1 90.2(2) . . . . ?
C8 C9 N4 Ag1 -86.4(2) . . . . ?
N2 Ag1 N4 C9 165.03(17) 1_556 . . . ?
N1 Ag1 N4 C9 -19.53(18) . . . . ?
C2 C1 S1 O2 120.1(2) . . . . ?
C6 C1 S1 O2 -55.8(2) . . . . ?
C2 C1 S1 O3 -119.1(2) . . . . ?
C6 C1 S1 O3 65.0(2) . . . . ?
C2 C1 S1 O1 0.9(2) . . . . ?
C6 C1 S1 O1 -174.90(18) . . . . ?
