#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509993.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_4509993
loop_
_publ_author_name
'Katagiri, Kosuke'
'Sakai, Takahiro'
'Hishikawa, Maiko'
'Masu, Hyuma'
'Tominaga, Masahide'
'Yamaguchi, Kentaro'
'Azumaya, Isao'
_publ_section_title
;
 Synthesis, Structure, and Thermal Stability of Silver(I) Coordination
 Polymers with Bis(pyridyl) Ligands Linked by an Aromatic Sulfonamide:
 One-Dimensional-Straight Chain, One-Dimensional-Columnar with Helical
 Components, and Two-Dimensional-Layer Network Structures
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              199
_journal_paper_doi               10.1021/cg4013944
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C25 H21 Ag F3 N3 O5 S2'
_chemical_formula_weight         672.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.702(10)
_cell_angle_beta                 63.717(8)
_cell_angle_gamma                79.934(9)
_cell_formula_units_Z            2
_cell_length_a                   11.094(8)
_cell_length_b                   11.531(8)
_cell_length_c                   11.635(8)
_cell_measurement_reflns_used    811
_cell_measurement_temperature    120
_cell_measurement_theta_max      19.38
_cell_measurement_theta_min      2.50
_cell_volume                     1312.8(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5522
_diffrn_reflns_theta_full        24.29
_diffrn_reflns_theta_max         24.29
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9522
_exptl_absorpt_correction_T_min  0.8657
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.014
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0857
_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)+(0.1460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                2577
_reflns_number_total             4097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013944_si_003.cif
_cod_data_source_block           a1006182kka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4509993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 0.53212(9) 0.93818(8) 0.61976(8) 0.0400(4) Uani 1 1 d .
S2 S 0.8104(4) 0.8250(3) 0.2872(3) 0.0603(10) Uani 1 1 d .
S1 S 0.4068(3) 0.3237(2) 0.1524(3) 0.0382(7) Uani 1 1 d .
F3 F 0.7051(11) 0.7240(10) 0.1762(11) 0.119(4) Uani 1 1 d .
O5 O 0.8926(11) 0.7184(9) 0.2947(10) 0.078(3) Uani 1 1 d .
F1 F 0.7182(10) 0.9113(9) 0.1272(8) 0.091(3) Uani 1 1 d .
C25 C 0.7802(18) 0.8075(15) 0.157(2) 0.086(5) Uani 1 1 d .
O4 O 0.8948(13) 0.9253(10) 0.2505(13) 0.102(4) Uani 1 1 d .
O3 O 0.6784(10) 0.8609(10) 0.3885(9) 0.081(3) Uani 1 1 d .
O2 O 0.4222(8) 0.2030(7) 0.1865(8) 0.045(2) Uani 1 1 d .
O1 O 0.5043(8) 0.3587(7) 0.0329(7) 0.043(2) Uani 1 1 d .
N2 N 0.3907(10) 0.8180(8) 0.6498(9) 0.042(2) Uani 1 1 d .
N3 N 0.6610(9) 1.0423(8) 0.6485(8) 0.037(2) Uani 1 1 d .
N1 N 0.2559(9) 0.3582(8) 0.1523(8) 0.038(2) Uani 1 1 d .
C24 C 0.1187(14) 0.4914(15) 0.0639(14) 0.068(4) Uani 1 1 d .
H24A H 0.1617 0.4460 -0.0181 0.102 Uiso 1 1 calc R
H24B H 0.0921 0.5743 0.0497 0.102 Uiso 1 1 calc R
H24C H 0.0375 0.4601 0.1231 0.102 Uiso 1 1 calc R
C10 C 0.2084(12) 0.7284(13) 0.7960(11) 0.052(4) Uani 1 1 d .
H10 H 0.1362 0.7270 0.8797 0.063 Uiso 1 1 calc R
C9 C 0.2897(12) 0.8113(12) 0.7688(11) 0.047(3) Uani 1 1 d .
H9 H 0.2751 0.8656 0.8349 0.057 Uiso 1 1 calc R
C16 C -0.0344(12) 0.3232(10) 0.4706(12) 0.044(3) Uani 1 1 d .
H16 H -0.0928 0.3683 0.5478 0.052 Uiso 1 1 calc R
C11 C 0.2306(11) 0.6454(11) 0.7018(11) 0.044(3) Uani 1 1 d .
H11 H 0.1764 0.5855 0.7211 0.052 Uiso 1 1 calc R
C23 C 0.2186(11) 0.4817(10) 0.1208(11) 0.041(3) Uani 1 1 d .
H23A H 0.3022 0.5100 0.0591 0.049 Uiso 1 1 calc R
H23B H 0.1776 0.5330 0.1998 0.049 Uiso 1 1 calc R
C21 C 0.7121(12) 1.1388(9) 0.7956(10) 0.039(3) Uani 1 1 d .
H21 H 0.6910 1.1564 0.8822 0.047 Uiso 1 1 calc R
C5 C 0.4242(11) 0.5960(10) 0.3453(11) 0.037(3) Uani 1 1 d .
H5 H 0.4565 0.6688 0.3250 0.044 Uiso 1 1 calc R
C20 C 0.6354(11) 1.0724(10) 0.7681(11) 0.037(3) Uani 1 1 d .
H20 H 0.5606 1.0467 0.8376 0.044 Uiso 1 1 calc R
C14 C 0.0310(11) 0.1428(9) 0.3431(11) 0.037(3) Uani 1 1 d .
H14 H 0.0176 0.0661 0.3305 0.045 Uiso 1 1 calc R
C1 C 0.3946(11) 0.4146(10) 0.2771(11) 0.037(3) Uani 1 1 d .
C8 C 0.4081(11) 0.7396(10) 0.5600(11) 0.037(3) Uani 1 1 d .
H8 H 0.4779 0.7449 0.4758 0.044 Uiso 1 1 calc R
C22 C 0.8197(12) 1.1797(9) 0.6967(10) 0.036(3) Uani 1 1 d .
H22 H 0.8745 1.2247 0.7138 0.044 Uiso 1 1 calc R
C6 C 0.4415(11) 0.5211(10) 0.2480(11) 0.037(3) Uani 1 1 d .
H6 H 0.4854 0.5422 0.1612 0.044 Uiso 1 1 calc R
C12 C 0.1471(11) 0.3098(10) 0.2569(11) 0.036(3) Uani 1 1 d .
C2 C 0.3318(11) 0.3840(10) 0.4031(10) 0.035(3) Uani 1 1 d .
H2 H 0.2996 0.3112 0.4231 0.042 Uiso 1 1 calc R
C4 C 0.3599(10) 0.5669(10) 0.4734(10) 0.035(3) Uani 1 1 d .
C7 C 0.3323(10) 0.6520(10) 0.5806(11) 0.036(3) Uani 1 1 d .
C13 C 0.1314(11) 0.1944(9) 0.2411(10) 0.035(3) Uani 1 1 d .
H13 H 0.1878 0.1510 0.1622 0.042 Uiso 1 1 calc R
C17 C 0.0601(11) 0.3738(10) 0.3720(10) 0.035(3) Uani 1 1 d .
H17 H 0.0670 0.4535 0.3814 0.042 Uiso 1 1 calc R
C19 C 0.7675(11) 1.0822(9) 0.5527(11) 0.034(3) Uani 1 1 d .
H19 H 0.7896 1.0596 0.4671 0.040 Uiso 1 1 calc R
C15 C -0.0475(11) 0.2021(10) 0.4601(10) 0.035(3) Uani 1 1 d .
C3 C 0.3155(10) 0.4596(9) 0.5010(10) 0.032(2) Uani 1 1 d .
H3 H 0.2735 0.4374 0.5875 0.038 Uiso 1 1 calc R
C18 C 0.8458(10) 1.1531(9) 0.5705(10) 0.031(2) Uani 1 1 d .
F2 F 0.9003(9) 0.7796(9) 0.0425(7) 0.089(3) 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'
F F 0.0171 0.0103 '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
N3 Ag1 N2 162.5(3) .
N3 Ag1 O3 101.9(3) .
N2 Ag1 O3 91.5(3) .
N3 Ag1 Ag1 106.1(3) 2_676
N2 Ag1 Ag1 90.4(3) 2_676
O3 Ag1 Ag1 59.4(3) 2_676
O3 S2 O5 119.8(7) .
O3 S2 O4 111.8(7) .
O5 S2 O4 109.5(7) .
O3 S2 C25 103.8(8) .
O5 S2 C25 106.7(8) .
O4 S2 C25 103.8(8) .
O1 S1 O2 119.5(5) .
O1 S1 N1 106.8(5) .
O2 S1 N1 107.4(5) .
O1 S1 C1 108.7(5) .
O2 S1 C1 108.9(5) .
N1 S1 C1 104.4(5) .
F3 C25 F1 110.1(14) .
F3 C25 F2 108.9(13) .
F1 C25 F2 101.3(14) .
F3 C25 S2 110.6(14) .
F1 C25 S2 112.6(11) .
F2 C25 S2 113.1(12) .
S2 O3 Ag1 148.3(7) .
C8 N2 C9 117.4(10) .
C8 N2 Ag1 123.1(8) .
C9 N2 Ag1 119.0(7) .
C20 N3 C19 116.1(9) .
C20 N3 Ag1 119.3(7) .
C19 N3 Ag1 124.5(7) .
C12 N1 C23 115.9(9) .
C12 N1 S1 114.4(7) .
C23 N1 S1 116.1(7) .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C9 C10 C11 120.4(11) .
C9 C10 H10 119.8 .
C11 C10 H10 119.8 .
N2 C9 C10 121.4(11) .
N2 C9 H9 119.3 .
C10 C9 H9 119.3 .
C17 C16 C15 121.3(10) .
C17 C16 H16 119.4 .
C15 C16 H16 119.4 .
C7 C11 C10 118.6(11) .
C7 C11 H11 120.7 .
C10 C11 H11 120.7 .
N1 C23 C24 111.9(10) .
N1 C23 H23A 109.2 .
C24 C23 H23A 109.2 .
N1 C23 H23B 109.2 .
C24 C23 H23B 109.2 .
H23A C23 H23B 107.9 .
C20 C21 C22 119.8(10) .
C20 C21 H21 120.1 .
C22 C21 H21 120.1 .
C6 C5 C4 121.1(10) .
C6 C5 H5 119.5 .
C4 C5 H5 119.5 .
N3 C20 C21 123.3(10) .
N3 C20 H20 118.3 .
C21 C20 H20 118.3 .
C15 C14 C13 121.1(10) .
C15 C14 H14 119.5 .
C13 C14 H14 119.5 .
C2 C1 C6 119.9(10) .
C2 C1 S1 120.6(8) .
C6 C1 S1 119.4(9) .
N2 C8 C7 124.7(11) .
N2 C8 H8 117.7 .
C7 C8 H8 117.7 .
C21 C22 C18 118.1(10) .
C21 C22 H22 120.9 .
C18 C22 H22 120.9 .
C5 C6 C1 119.8(11) .
C5 C6 H6 120.1 .
C1 C6 H6 120.1 .
C17 C12 C13 119.3(10) .
C17 C12 N1 122.3(9) .
C13 C12 N1 118.3(10) .
C1 C2 C3 120.1(10) .
C1 C2 H2 120.0 .
C3 C2 H2 120.0 .
C3 C4 C5 118.5(10) .
C3 C4 C7 120.1(10) .
C5 C4 C7 121.2(10) .
C11 C7 C8 117.6(11) .
C11 C7 C4 121.5(10) .
C8 C7 C4 121.0(10) .
C12 C13 C14 119.7(10) .
C12 C13 H13 120.1 .
C14 C13 H13 120.1 .
C16 C17 C12 120.7(10) .
C16 C17 H17 119.6 .
C12 C17 H17 119.6 .
N3 C19 C18 124.7(10) .
N3 C19 H19 117.7 .
C18 C19 H19 117.7 .
C14 C15 C16 117.5(10) .
C14 C15 C18 123.7(9) 1_445
C16 C15 C18 118.5(9) 1_445
C4 C3 C2 120.6(10) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C19 C18 C22 117.8(10) .
C19 C18 C15 121.3(9) 1_665
C22 C18 C15 120.9(9) 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.157(9) .
Ag1 N2 2.177(9) .
Ag1 O3 2.547(9) .
Ag1 Ag1 3.375(3) 2_676
S2 O3 1.415(10) .
S2 O5 1.421(11) .
S2 O4 1.543(11) .
S2 C25 1.72(2) .
S1 O1 1.429(8) .
S1 O2 1.434(8) .
S1 N1 1.652(10) .
S1 C1 1.766(11) .
F3 C25 1.330(17) .
F1 C25 1.38(2) .
C25 F2 1.402(19) .
N2 C8 1.335(14) .
N2 C9 1.352(15) .
N3 C20 1.339(13) .
N3 C19 1.354(13) .
N1 C12 1.460(13) .
N1 C23 1.490(15) .
C24 C23 1.510(17) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C10 C9 1.361(17) .
C10 C11 1.393(16) .
C10 H10 0.9500 .
C9 H9 0.9500 .
C16 C17 1.360(15) .
C16 C15 1.443(15) .
C16 H16 0.9500 .
C11 C7 1.371(15) .
C11 H11 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C21 C20 1.378(15) .
C21 C22 1.382(15) .
C21 H21 0.9500 .
C5 C6 1.376(15) .
C5 C4 1.395(15) .
C5 H5 0.9500 .
C20 H20 0.9500 .
C14 C15 1.377(15) .
C14 C13 1.417(15) .
C14 H14 0.9500 .
C1 C2 1.378(15) .
C1 C6 1.389(15) .
C8 C7 1.373(15) .
C8 H8 0.9500 .
C22 C18 1.401(14) .
C22 H22 0.9500 .
C6 H6 0.9500 .
C12 C17 1.398(15) .
C12 C13 1.401(15) .
C2 C3 1.390(15) .
C2 H2 0.9500 .
C4 C3 1.385(15) .
C4 C7 1.505(15) .
C13 H13 0.9500 .
C17 H17 0.9500 .
C19 C18 1.374(14) .
C19 H19 0.9500 .
C15 C18 1.483(14) 1_445
C3 H3 0.9500 .
C18 C15 1.483(14) 1_665
