#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:22:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179374 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/71/4327106.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_4327106
loop_
_publ_author_name
'Xiang-Qian Fang'
'Zhao-Peng Deng'
'Li-Hua Huo'
'Wang Wan'
'Zhi-Biao Zhu'
'Hui Zhao'
'Shan Gao'
_publ_section_title
;
 New Family of Silver(I) Complexes Based on Hydroxyl and Carboxyl Groups
 Decorated Arenesulfonic Acid: Syntheses, Structures, and Luminescent
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12562
_journal_page_last               12574
_journal_paper_doi               10.1021/ic201589p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C14 H20 Ag4 N4 O12 S2, 2(H2 O)'
_chemical_formula_sum            'C14 H24 Ag4 N4 O14 S2'
_chemical_formula_weight         967.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.257(3)
_cell_length_b                   6.5426(13)
_cell_length_c                   14.635(3)
_cell_measurement_reflns_used    4422
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.18
_cell_volume                     1226.2(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_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
_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  0.1022
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11225
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0727
_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)+(0.1093P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                1703
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201589p_si_002_4.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        1226.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327106
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.74076(6) 0.58675(14) 0.28074(6) 0.0519(4) Uani 1 1 d .
Ag2 Ag 0.59201(7) 0.60911(13) 0.09058(6) 0.0539(4) Uani 1 1 d .
S1 S 0.1463(2) 0.5723(4) 0.45104(18) 0.0430(6) Uani 1 1 d .
O1 O 0.1991(6) 0.5805(11) 0.5501(5) 0.063(2) Uani 1 1 d .
O1W O 0.1141(6) 0.4616(13) 0.0698(5) 0.0587(19) Uani 1 1 d D
H1W1 H 0.083(9) 0.347(8) 0.056(7) 0.088 Uiso 1 1 d D
H1W2 H 0.094(10) 0.544(12) 0.024(5) 0.088 Uiso 1 1 d D
O2 O 0.0970(7) 0.3762(12) 0.4212(6) 0.065(2) Uani 1 1 d .
O3 O 0.0776(6) 0.7465(11) 0.4205(5) 0.0559(19) Uani 1 1 d .
O4 O 0.1247(5) 0.5809(11) 0.2427(5) 0.0508(19) Uani 1 1 d .
H4O H 0.1219 0.5436 0.1886 0.076 Uiso 1 1 calc R
O5 O 0.4762(6) 0.6168(11) 0.1675(5) 0.0505(18) Uani 1 1 d .
O6 O 0.5901(6) 0.6251(11) 0.3099(5) 0.0521(19) Uani 1 1 d .
N1 N 0.6854(7) 0.6082(13) -0.0073(7) 0.055(2) Uani 1 1 d .
H1N1 H 0.6445 0.6148 -0.0659 0.083 Uiso 1 1 calc R
H1N2 H 0.7230 0.4939 -0.0005 0.083 Uiso 1 1 calc R
H1N3 H 0.7280 0.7157 0.0034 0.083 Uiso 1 1 calc R
N2 N 0.8884(7) 0.5774(12) 0.2452(7) 0.051(2) Uani 1 1 d .
H2N1 H 0.9399 0.5704 0.2980 0.076 Uiso 1 1 calc R
H2N2 H 0.8958 0.6899 0.2134 0.076 Uiso 1 1 calc R
H2N3 H 0.8906 0.4681 0.2096 0.076 Uiso 1 1 calc R
C1 C 0.2473(8) 0.5968(14) 0.3905(7) 0.039(2) Uani 1 1 d .
C2 C 0.2253(8) 0.5954(13) 0.2924(7) 0.039(2) Uani 1 1 d .
C3 C 0.3079(8) 0.6081(13) 0.2490(7) 0.039(2) Uani 1 1 d .
H3A H 0.2938 0.6084 0.1833 0.047 Uiso 1 1 calc R
C4 C 0.4095(7) 0.6199(13) 0.3024(7) 0.037(2) Uani 1 1 d .
C5 C 0.4313(8) 0.6281(15) 0.4001(7) 0.042(2) Uani 1 1 d .
H5A H 0.4997 0.6425 0.4364 0.050 Uiso 1 1 calc R
C6 C 0.3499(8) 0.6146(13) 0.4433(7) 0.037(2) Uani 1 1 d .
H6A H 0.3645 0.6175 0.5090 0.045 Uiso 1 1 calc R
C7 C 0.4996(8) 0.6211(13) 0.2567(7) 0.039(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'
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'
N N 0.0061 0.0033 '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
N2 Ag1 O6 174.4(3) .
N2 Ag1 O1 98.2(3) 3_666
O6 Ag1 O1 86.2(3) 3_666
N2 Ag1 Ag2 101.5(3) .
O6 Ag1 Ag2 75.9(2) .
N1 Ag2 O5 170.0(3) .
N1 Ag2 Ag1 105.7(3) .
O5 Ag2 Ag1 84.3(2) .
O1 S1 O3 112.6(4) .
O1 S1 O2 113.5(5) .
O3 S1 O2 113.7(5) .
O1 S1 C1 105.2(5) .
O3 S1 C1 105.5(4) .
O2 S1 C1 105.4(4) .
H1W1 O1W H1W2 110(9) .
C2 O4 H4O 109.5 .
C7 O5 Ag2 122.1(7) .
C7 O6 Ag1 131.4(6) .
Ag2 N1 H1N1 109.5 .
Ag2 N1 H1N2 109.5 .
H1N1 N1 H1N2 109.5 .
Ag2 N1 H1N3 109.5 .
H1N1 N1 H1N3 109.5 .
H1N2 N1 H1N3 109.5 .
Ag1 N2 H2N1 109.5 .
Ag1 N2 H2N2 109.5 .
H2N1 N2 H2N2 109.5 .
Ag1 N2 H2N3 109.5 .
H2N1 N2 H2N3 109.5 .
H2N2 N2 H2N3 109.5 .
C6 C1 C2 119.4(9) .
C6 C1 S1 118.9(7) .
C2 C1 S1 121.7(8) .
O4 C2 C1 118.2(9) .
O4 C2 C3 122.7(9) .
C1 C2 C3 119.1(9) .
C4 C3 C2 120.7(9) .
C4 C3 H3A 119.6 .
C2 C3 H3A 119.6 .
C3 C4 C5 120.1(9) .
C3 C4 C7 121.2(9) .
C5 C4 C7 118.6(9) .
C4 C5 C6 119.3(9) .
C4 C5 H5A 120.4 .
C6 C5 H5A 120.4 .
C1 C6 C5 121.2(9) .
C1 C6 H6A 119.4 .
C5 C6 H6A 119.4 .
O6 C7 O5 125.7(9) .
O6 C7 C4 117.7(9) .
O5 C7 C4 116.5(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.153(8) .
Ag1 O6 2.163(7) .
Ag1 O1 2.635(7) 3_666
Ag1 Ag2 2.9696(16) .
Ag2 N1 2.122(8) .
Ag2 O5 2.126(7) .
S1 O1 1.439(8) .
S1 O3 1.455(7) .
S1 O2 1.455(8) .
S1 C1 1.793(10) .
O1W H1W1 0.85(9) .
O1W H1W2 0.85(9) .
O4 C2 1.347(12) .
O4 H4O 0.8200 .
O5 C7 1.262(12) .
O6 C7 1.250(12) .
N1 H1N1 0.8900 .
N1 H1N2 0.8900 .
N1 H1N3 0.8900 .
N2 H2N1 0.8900 .
N2 H2N2 0.8900 .
N2 H2N3 0.8900 .
C1 C6 1.385(14) .
C1 C2 1.390(14) .
C2 C3 1.404(14) .
C3 C4 1.374(14) .
C3 H3A 0.9300 .
C4 C5 1.385(14) .
C4 C7 1.512(13) .
C5 C6 1.387(13) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
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
O1W H1W1 O3 0.85(9) 2.34(9) 2.94(9) 128(11) 2_545
O1W H1W2 O3 0.85(9) 2.01(3) 2.85(9) 168(12) 4_575
O4 H4O O1W 0.82 1.80 2.62(2) 179.3 .
N1 H1N1 O5 0.89 2.42 3.11(2) 134.9 3_665
N1 H1N1 O6 0.89 2.46 3.17(2) 137.3 4_575
N1 H1N2 O1W 0.89 2.63 3.06(2) 110.8 3_665
N2 H2N1 O3 0.89 2.49 3.28(2) 149.0 1_655
N2 H2N2 O2 0.89 2.34 3.17(2) 154.9 2_655
N2 H2N3 O4 0.89 2.65 3.26(2) 126.7 2_645
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
N2 Ag1 Ag2 N1 -0.1(3)
O6 Ag1 Ag2 N1 174.8(3)
N2 Ag1 Ag2 O5 -179.4(3)
O6 Ag1 Ag2 O5 -4.5(3)
N1 Ag2 O5 C7 -172.5(16)
Ag1 Ag2 O5 C7 3.7(7)
Ag2 Ag1 O6 C7 8.8(8)
O1 S1 C1 C6 0.9(9)
O3 S1 C1 C6 120.1(8)
O2 S1 C1 C6 -119.3(8)
O1 S1 C1 C2 180.0(8)
O3 S1 C1 C2 -60.8(9)
O2 S1 C1 C2 59.7(9)
C6 C1 C2 O4 -179.1(8)
S1 C1 C2 O4 1.9(12)
C6 C1 C2 C3 1.2(13)
S1 C1 C2 C3 -177.8(6)
O4 C2 C3 C4 -179.1(8)
C1 C2 C3 C4 0.6(13)
C2 C3 C4 C5 -2.7(14)
C2 C3 C4 C7 176.4(8)
C3 C4 C5 C6 3.0(14)
C7 C4 C5 C6 -176.1(8)
C2 C1 C6 C5 -0.9(14)
S1 C1 C6 C5 178.2(7)
C4 C5 C6 C1 -1.2(14)
Ag1 O6 C7 O5 -9.3(15)
Ag1 O6 C7 C4 170.3(5)
Ag2 O5 C7 O6 1.3(13)
Ag2 O5 C7 C4 -178.2(6)
C3 C4 C7 O6 -177.6(8)
C5 C4 C7 O6 1.5(13)
C3 C4 C7 O5 2.0(12)
C5 C4 C7 O5 -178.9(9)
