#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504547.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_4504547
loop_
_publ_author_name
'Li, Fang-Fang'
'Ma, Jian-Fang'
'Song, Shu-Yan'
'Yang, Jin'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
_publ_section_title
;
 Syntheses, Structures, and Characterizations of Four New Silver(I)
 Sulfonate Coordination Polymers with Neutral Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              209
_journal_paper_doi               10.1021/cg050293d
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C16 H20 Ag N5 O3 S'
_chemical_formula_sum            'C16 H20 Ag N5 O3 S'
_chemical_formula_weight         470.30
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n 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                   14.125(5)
_cell_length_b                   15.722(6)
_cell_length_c                   8.510(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1889.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      4.160
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0455
_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)+(0.0561P)²+0.8569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1496
_reflns_number_total             2006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050293dsi20050627_103555.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4504547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
C1 C 0.4611(11) 0.2500 0.8732(19) 0.040(4) Uani 1 2 d S
C2 C 0.5596(11) 0.2500 0.852(2) 0.048(4) Uani 1 2 d S
H2 H 0.5982 0.2500 0.9405 0.058 Uiso 1 2 calc SRD
C3 C 0.6007(11) 0.2500 0.710(2) 0.049(4) Uani 1 2 d S
H3 H 0.6664 0.2500 0.7023 0.059 Uiso 1 2 calc SR
C4 C 0.5458(12) 0.2500 0.575(2) 0.043(4) Uani 1 2 d S
C5 C 0.4483(12) 0.2500 0.592(2) 0.049(4) Uani 1 2 d S
H5 H 0.4098 0.2500 0.5033 0.059 Uiso 1 2 calc SR
C6 C 0.4073(11) 0.2500 0.740(2) 0.046(4) Uani 1 2 d S
H6 H 0.3417 0.2500 0.7488 0.056 Uiso 1 2 calc SR
C7 C 0.2885(10) 0.0281(10) 0.942(2) 0.064(4) Uani 1 1 d .
H7 H 0.2909 0.0825 0.9849 0.076 Uiso 1 1 calc R
C8 C 0.3278(10) -0.0945(9) 0.8588(17) 0.064(4) Uani 1 1 d .
H8 H 0.3642 -0.1417 0.8324 0.077 Uiso 1 1 calc R
C9 C 0.2345(9) -0.0878(8) 0.8385(17) 0.059(4) Uani 1 1 d .
H9 H 0.1942 -0.1287 0.7964 0.070 Uiso 1 1 calc R
C10 C 0.1153(9) 0.0277(10) 0.897(2) 0.072(4) Uani 1 1 d .
H10A H 0.0906 0.0312 0.7911 0.086 Uiso 1 1 calc R
H10B H 0.1198 0.0852 0.9378 0.086 Uiso 1 1 calc R
C11 C 0.0484(11) -0.0202(9) 0.9942(17) 0.060(4) Uani 1 1 d .
H11A H 0.0745 -0.0259 1.0991 0.072 Uiso 1 1 calc R
H11B H 0.0417 -0.0769 0.9507 0.072 Uiso 1 1 calc R
N1 N 0.5880(13) 0.2500 0.434(2) 0.065(5) Uani 1 2 d SD
N2 N 0.3619(8) -0.0213(9) 0.9244(16) 0.069(3) Uani 1 1 d .
N3 N 0.2100(7) -0.0091(6) 0.8916(15) 0.052(3) Uani 1 1 d .
O1 O 0.3103(8) 0.2500 1.0449(15) 0.060(3) Uani 1 2 d S
O2 O 0.4455(7) 0.3262(6) 1.1426(11) 0.070(3) Uani 1 1 d .
S1 S 0.4116(3) 0.2500 1.0648(5) 0.0412(11) Uani 1 2 d S
Ag1 Ag 0.5000 0.0000 1.0000 0.1057(13) Uani 1 2 d S
H1 H 0.642(12) 0.2500 0.39(4) 0.159 Uiso 1 2 d SD
H2 H 0.56(3) 0.2500 0.36(4) 0.159 Uiso 1 2 d S
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
C6 C1 C2 116.4(15) . .
C6 C1 S1 123.0(12) . .
C2 C1 S1 120.6(13) . .
C3 C2 C1 123.1(16) . .
C3 C2 H2 118.4 . .
C1 C2 H2 118.4 . .
C2 C3 C4 120.4(15) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
N1 C4 C5 122.5(17) . .
N1 C4 C3 119.7(16) . .
C5 C4 C3 117.8(15) . .
C4 C5 C6 120.8(16) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 121.5(15) . .
C1 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
N2 C7 N3 111.3(12) . .
N2 C7 H7 124.3 . .
N3 C7 H7 124.3 . .
C9 C8 N2 109.6(12) . .
C9 C8 H8 125.2 . .
N2 C8 H8 125.2 . .
C8 C9 N3 106.2(11) . .
C8 C9 H9 126.9 . .
N3 C9 H9 126.9 . .
N3 C10 C11 114.0(12) . .
N3 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
N3 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C10 C11 C11 113.9(15) . 5_557
C10 C11 H11A 108.8 . .
C11 C11 H11A 108.8 5_557 .
C10 C11 H11B 108.8 . .
C11 C11 H11B 108.8 5_557 .
H11A C11 H11B 107.7 . .
C4 N1 H1 140(10) . .
C4 N1 H2 120(10) . .
H1 N1 H2 100(10) . .
C7 N2 C8 105.6(11) . .
C7 N2 Ag1 127.8(10) . .
C8 N2 Ag1 126.3(10) . .
C7 N3 C9 107.3(11) . .
C7 N3 C10 125.5(12) . .
C9 N3 C10 127.2(12) . .
O1 S1 O2 112.4(5) . .
O1 S1 O2 112.4(5) . 8_565
O2 S1 O2 111.4(9) . 8_565
O1 S1 C1 106.5(8) . .
O2 S1 C1 106.8(5) . .
O2 S1 C1 106.8(5) 8_565 .
N2 Ag1 N2 180.0(2) . 5_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.36(2) .
C1 C2 1.40(2) .
C1 S1 1.774(17) .
C2 C3 1.34(2) .
C2 H2 0.9300 .
C3 C4 1.39(2) .
C3 H3 0.9300 .
C4 N1 1.34(2) .
C4 C5 1.39(3) .
C5 C6 1.39(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N2 1.305(18) .
C7 N3 1.325(16) .
C7 H7 0.9300 .
C8 C9 1.334(18) .
C8 N2 1.366(18) .
C8 H8 0.9300 .
C9 N3 1.362(16) .
C9 H9 0.9300 .
C10 N3 1.459(16) .
C10 C11 1.46(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.51(3) 5_557
C11 H11A 0.9700 .
C11 H11B 0.9700 .
N1 H1 0.83(8) .
N1 H2 0.8(4) .
N2 Ag1 2.082(11) .
O1 S1 1.441(13) .
O2 S1 1.450(9) .
S1 O2 1.450(9) 8_565
Ag1 N2 2.082(11) 5_657
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_4
C6 C1 C2 C3 0.000(5) .
S1 C1 C2 C3 180.000(4) .
C1 C2 C3 C4 0.000(5) .
C2 C3 C4 N1 180.000(3) .
C2 C3 C4 C5 0.000(4) .
N1 C4 C5 C6 180.000(3) .
C3 C4 C5 C6 0.000(4) .
C2 C1 C6 C5 0.000(4) .
S1 C1 C6 C5 180.000(3) .
C4 C5 C6 C1 0.000(4) .
N2 C8 C9 N3 0.3(17) .
N3 C10 C11 C11 177.4(16) 5_557
N3 C7 N2 C8 0(2) .
N3 C7 N2 Ag1 -174.4(11) .
C9 C8 N2 C7 -0.1(19) .
C9 C8 N2 Ag1 174.3(11) .
N2 C7 N3 C9 0.3(19) .
N2 C7 N3 C10 178.7(15) .
C8 C9 N3 C7 -0.3(17) .
C8 C9 N3 C10 -178.7(15) .
C11 C10 N3 C7 -117.9(18) .
C11 C10 N3 C9 60(2) .
C6 C1 S1 O1 0.000(3) .
C2 C1 S1 O1 180.000(3) .
C6 C1 S1 O2 -120.3(5) .
C2 C1 S1 O2 59.7(5) .
C6 C1 S1 O2 120.3(5) 8_565
C2 C1 S1 O2 -59.7(5) 8_565
C7 N2 Ag1 N2 -112(100) 5_657
C8 N2 Ag1 N2 75(100) 5_657
