#------------------------------------------------------------------------------
#$Date: 2021-02-23 10:13:15 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560567.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_1560567
loop_
_publ_author_name
'Yeşilel, Okan Zafer'
'Karamahmut, Bingül'
'Semerci, Fatih'
'Darcan, Cihan'
'Yılmaz, Filiz'
_publ_section_title
;
 A series of silver(I) coordination polymers with saccarinate and flexible
 aliphatic diamines
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              174
_journal_page_last               188
_journal_paper_doi               10.1016/j.jssc.2017.01.022
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C46 H60 Ag4 N8 O12 S4, 2(H2 O)'
_chemical_formula_sum            'C46 H64 Ag4 N8 O14 S4'
_chemical_formula_weight         1512.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                79.3530(10)
_cell_angle_beta                 72.9360(10)
_cell_angle_gamma                81.7020(10)
_cell_formula_units_Z            1
_cell_length_a                   8.56710(10)
_cell_length_b                   12.5818(2)
_cell_length_c                   13.4231(2)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.47
_cell_volume                     1353.10(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25094
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0197
_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)+(0.0233P)²+0.9460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                6131
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-249-174.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1560567
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.129165(17) 0.181726(10) 0.364552(10) 0.01807(4) Uani 1 1 d . . .
Ag2 Ag 0.204329(17) 0.135824(11) 0.212038(11) 0.01976(4) Uani 1 1 d . . .
S2 S -0.13974(5) -0.09720(3) 0.43398(3) 0.01356(8) Uani 1 1 d . . .
S1 S -0.07463(5) 0.42747(3) 0.39054(3) 0.01397(8) Uani 1 1 d . . .
O1 O -0.23028(16) 0.46528(11) 0.45562(11) 0.0214(3) Uani 1 1 d . . .
O4 O -0.13187(16) -0.09949(10) 0.54018(10) 0.0193(3) Uani 1 1 d . . .
O2 O 0.04316(17) 0.37247(11) 0.44516(10) 0.0208(3) Uani 1 1 d . . .
O5 O 0.01035(16) -0.13480(10) 0.36158(10) 0.0190(3) Uani 1 1 d . . .
O6 O -0.42353(17) 0.10453(11) 0.32285(11) 0.0222(3) Uani 1 1 d . . .
N2 N -0.20750(19) 0.02344(11) 0.38464(12) 0.0158(3) Uani 1 1 d . . .
C1 C 0.0203(2) 0.50182(14) 0.19483(14) 0.0152(3) Uani 1 1 d . . .
N1 N -0.09503(19) 0.34931(12) 0.31112(12) 0.0162(3) Uani 1 1 d . . .
N4 N 0.1088(2) 0.02256(13) 0.15223(12) 0.0199(3) Uani 1 1 d . . .
H4A H 0.0755 -0.0320 0.2048 0.024 Uiso 1 1 calc R . .
H4B H 0.0196 0.0557 0.1329 0.024 Uiso 1 1 calc R . .
C3 C 0.0716(2) 0.62478(14) 0.29923(14) 0.0170(3) Uani 1 1 d . . .
H3 H 0.0653 0.6433 0.3644 0.020 Uiso 1 1 calc R . .
C20 C 0.1962(2) 0.14178(16) -0.07576(15) 0.0225(4) Uani 1 1 d . . .
H20A H 0.1123 0.1752 -0.0216 0.027 Uiso 1 1 calc R . .
H20B H 0.1419 0.1027 -0.1098 0.027 Uiso 1 1 calc R . .
C19 C 0.3098(2) 0.06085(16) -0.02361(15) 0.0222(4) Uani 1 1 d . . .
H19A H 0.3906 0.0251 -0.0775 0.027 Uiso 1 1 calc R . .
H19B H 0.3680 0.1004 0.0074 0.027 Uiso 1 1 calc R . .
C5 C 0.1480(2) 0.66254(15) 0.10768(14) 0.0202(4) Uani 1 1 d . . .
H5 H 0.1943 0.7078 0.0461 0.024 Uiso 1 1 calc R . .
C11 C -0.4893(2) -0.29823(15) 0.45906(14) 0.0199(4) Uani 1 1 d . . .
H11 H -0.5145 -0.3699 0.4797 0.024 Uiso 1 1 calc R . .
C13 C -0.3093(2) -0.16326(14) 0.43342(13) 0.0144(3) Uani 1 1 d . . .
C2 C 0.0131(2) 0.53085(13) 0.29069(13) 0.0140(3) Uani 1 1 d . . .
C9 C -0.5671(2) -0.11230(15) 0.39029(14) 0.0181(3) Uani 1 1 d . . .
H9 H -0.6410 -0.0602 0.3655 0.022 Uiso 1 1 calc R . .
C12 C -0.3400(2) -0.27121(14) 0.46485(14) 0.0173(3) Uani 1 1 d . . .
H12 H -0.2649 -0.3232 0.4886 0.021 Uiso 1 1 calc R . .
C23 C 0.4140(2) 0.40852(16) -0.19502(15) 0.0214(4) Uani 1 1 d . . .
H23A H 0.5123 0.3781 -0.2423 0.026 Uiso 1 1 calc R . .
H23B H 0.3377 0.4394 -0.2361 0.026 Uiso 1 1 calc R . .
C22 C 0.3371(2) 0.31719(16) -0.11080(15) 0.0221(4) Uani 1 1 d . . .
H22A H 0.4158 0.2830 -0.0726 0.027 Uiso 1 1 calc R . .
H22B H 0.2424 0.3479 -0.0610 0.027 Uiso 1 1 calc R . .
C8 C -0.4184(2) -0.08537(14) 0.39590(13) 0.0149(3) Uani 1 1 d . . .
C21 C 0.2841(2) 0.23124(16) -0.15742(15) 0.0225(4) Uani 1 1 d . . .
H21A H 0.3804 0.1979 -0.2039 0.027 Uiso 1 1 calc R . .
H21B H 0.2118 0.2668 -0.1998 0.027 Uiso 1 1 calc R . .
C14 C -0.3536(2) 0.02315(14) 0.36448(13) 0.0160(3) Uani 1 1 d . . .
O3 O -0.04310(18) 0.34988(11) 0.13305(10) 0.0246(3) Uani 1 1 d . . .
C15 C 0.5414(2) 0.50122(16) 0.15005(15) 0.0220(4) Uani 1 1 d . . .
H15A H 0.6401 0.4695 0.1042 0.026 Uiso 1 1 calc R . .
H15B H 0.4672 0.5322 0.1076 0.026 Uiso 1 1 calc R . .
C10 C -0.6012(2) -0.22041(16) 0.42318(14) 0.0203(4) Uani 1 1 d . . .
H10 H -0.7002 -0.2407 0.4211 0.024 Uiso 1 1 calc R . .
C6 C 0.0870(2) 0.56812(15) 0.10152(14) 0.0186(3) Uani 1 1 d . . .
H6 H 0.0909 0.5499 0.0367 0.022 Uiso 1 1 calc R . .
C4 C 0.1408(2) 0.69027(15) 0.20478(15) 0.0196(4) Uani 1 1 d . . .
H4 H 0.1829 0.7537 0.2068 0.023 Uiso 1 1 calc R . .
N3 N 0.31075(19) 0.24581(13) 0.26802(12) 0.0185(3) Uani 1 1 d . . .
H3A H 0.2306 0.2797 0.3149 0.022 Uiso 1 1 calc R . .
H3B H 0.3806 0.2073 0.3029 0.022 Uiso 1 1 calc R . .
C7 C -0.0432(2) 0.39366(14) 0.20788(14) 0.0164(3) Uani 1 1 d . . .
C16 C 0.4610(2) 0.41187(16) 0.23478(15) 0.0213(4) Uani 1 1 d . . .
H16A H 0.3692 0.4442 0.2853 0.026 Uiso 1 1 calc R . .
H16B H 0.5395 0.3747 0.2720 0.026 Uiso 1 1 calc R . .
C17 C 0.4005(2) 0.32979(15) 0.18758(15) 0.0196(4) Uani 1 1 d . . .
H17A H 0.3288 0.3682 0.1458 0.024 Uiso 1 1 calc R . .
H17B H 0.4939 0.2943 0.1407 0.024 Uiso 1 1 calc R . .
C18 C 0.2226(2) -0.02526(16) 0.06122(15) 0.0226(4) Uani 1 1 d . . .
H18A H 0.1613 -0.0637 0.0313 0.027 Uiso 1 1 calc R . .
H18B H 0.3035 -0.0774 0.0856 0.027 Uiso 1 1 calc R . .
O7 O -0.19180(18) 0.16970(11) 0.12814(11) 0.0230(3) Uani 1 1 d D . .
H7A H -0.281(3) 0.153(2) 0.1933(17) 0.055(9) Uiso 1 1 d D . .
H7B H -0.154(3) 0.2268(17) 0.133(2) 0.044(8) 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
N1 Ag1 N2 162.44(6) . .
N1 Ag1 Ag2 86.16(4) . .
N2 Ag1 Ag2 96.47(4) . .
N3 Ag2 N4 177.31(6) . .
N3 Ag2 Ag1 92.15(4) . .
N4 Ag2 Ag1 90.47(4) . .
O4 S2 O5 115.51(8) . .
O4 S2 N2 111.44(8) . .
O5 S2 N2 109.76(8) . .
O4 S2 C13 110.89(8) . .
O5 S2 C13 112.01(8) . .
N2 S2 C13 95.50(8) . .
O1 S1 O2 116.03(8) . .
O1 S1 N1 111.74(8) . .
O2 S1 N1 108.61(8) . .
O1 S1 C2 111.95(8) . .
O2 S1 C2 110.71(8) . .
N1 S1 C2 95.98(8) . .
C14 N2 S2 112.24(12) . .
C14 N2 Ag1 114.18(11) . .
S2 N2 Ag1 133.04(9) . .
C2 C1 C6 120.27(16) . .
C2 C1 C7 111.94(15) . .
C6 C1 C7 127.73(16) . .
C7 N1 S1 112.37(12) . .
C7 N1 Ag1 124.24(12) . .
S1 N1 Ag1 120.95(8) . .
C18 N4 Ag2 116.10(11) . .
C18 N4 H4A 108.3 . .
Ag2 N4 H4A 108.3 . .
C18 N4 H4B 108.3 . .
Ag2 N4 H4B 108.3 . .
H4A N4 H4B 107.4 . .
C2 C3 C4 116.41(16) . .
C2 C3 H3 121.8 . .
C4 C3 H3 121.8 . .
C19 C20 C21 113.77(16) . .
C19 C20 H20A 108.8 . .
C21 C20 H20A 108.8 . .
C19 C20 H20B 108.8 . .
C21 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C18 C19 C20 114.18(16) . .
C18 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
C18 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C6 C5 C4 120.95(16) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C10 C11 C12 121.52(17) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C8 C13 C12 122.34(16) . .
C8 C13 S2 107.66(12) . .
C12 C13 S2 129.99(14) . .
C1 C2 C3 122.90(16) . .
C1 C2 S1 107.71(12) . .
C3 C2 S1 129.36(14) . .
C8 C9 C10 117.54(17) . .
C8 C9 H9 121.2 . .
C10 C9 H9 121.2 . .
C13 C12 C11 116.71(17) . .
C13 C12 H12 121.6 . .
C11 C12 H12 121.6 . .
C15 C23 C22 113.49(16) 2_665 .
C15 C23 H23A 108.9 2_665 .
C22 C23 H23A 108.9 . .
C15 C23 H23B 108.9 2_665 .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C21 C22 C23 112.45(16) . .
C21 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
C21 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C13 C8 C9 120.90(16) . .
C13 C8 C14 111.51(15) . .
C9 C8 C14 127.59(16) . .
C22 C21 C20 114.51(16) . .
C22 C21 H21A 108.6 . .
C20 C21 H21A 108.6 . .
C22 C21 H21B 108.6 . .
C20 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
O6 C14 N2 123.05(16) . .
O6 C14 C8 123.93(16) . .
N2 C14 C8 113.00(15) . .
C23 C15 C16 113.10(16) 2_665 .
C23 C15 H15A 109.0 2_665 .
C16 C15 H15A 109.0 . .
C23 C15 H15B 109.0 2_665 .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C11 C10 C9 120.98(17) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C1 C6 C5 118.07(17) . .
C1 C6 H6 121.0 . .
C5 C6 H6 121.0 . .
C5 C4 C3 121.39(16) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C17 N3 Ag2 116.46(11) . .
C17 N3 H3A 108.2 . .
Ag2 N3 H3A 108.2 . .
C17 N3 H3B 108.2 . .
Ag2 N3 H3B 108.2 . .
H3A N3 H3B 107.3 . .
O3 C7 N1 124.78(16) . .
O3 C7 C1 123.21(16) . .
N1 C7 C1 111.98(15) . .
C15 C16 C17 111.56(16) . .
C15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
N3 C17 C16 113.33(15) . .
N3 C17 H17A 108.9 . .
C16 C17 H17A 108.9 . .
N3 C17 H17B 108.9 . .
C16 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N4 C18 C19 111.95(16) . .
N4 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
N4 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
H7A O7 H7B 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.1312(14) .
Ag1 N2 2.1378(14) .
Ag1 Ag2 3.0357(2) .
Ag2 N3 2.1122(15) .
Ag2 N4 2.1189(15) .
S2 O4 1.4415(13) .
S2 O5 1.4431(13) .
S2 N2 1.6369(15) .
S2 C13 1.7774(17) .
S1 O1 1.4334(14) .
S1 O2 1.4422(13) .
S1 N1 1.6371(15) .
S1 C2 1.7606(17) .
O6 C14 1.236(2) .
N2 C14 1.357(2) .
C1 C2 1.383(2) .
C1 C6 1.387(2) .
C1 C7 1.499(2) .
N1 C7 1.361(2) .
N4 C18 1.486(2) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C3 C2 1.384(2) .
C3 C4 1.397(2) .
C3 H3 0.9300 .
C20 C19 1.524(3) .
C20 C21 1.530(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C19 C18 1.519(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C5 C6 1.390(3) .
C5 C4 1.392(3) .
C5 H5 0.9300 .
C11 C10 1.391(3) .
C11 C12 1.397(3) .
C11 H11 0.9300 .
C13 C8 1.385(2) .
C13 C12 1.385(2) .
C9 C8 1.390(2) .
C9 C10 1.396(3) .
C9 H9 0.9300 .
C12 H12 0.9300 .
C23 C15 1.521(3) 2_665
C23 C22 1.528(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C22 C21 1.525(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C8 C14 1.490(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
O3 C7 1.231(2) .
C15 C23 1.521(3) 2_665
C15 C16 1.524(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C10 H10 0.9300 .
C6 H6 0.9300 .
C4 H4 0.9300 .
N3 C17 1.483(2) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
C16 C17 1.525(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O7 H7A 0.989(16) .
O7 H7B 0.850(17) .
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
N3 H3A O2 0.90 2.36 3.255(2) 173.8 .
N4 H4A O5 0.90 2.22 3.092(2) 163.4 .
N4 H4B O7 0.90 2.15 3.009(2) 159.2 .
O7 H7A O6 0.989(16) 1.862(17) 2.8421(19) 171(3) .
O7 H7B O3 0.850(17) 1.930(17) 2.7756(19) 173(3) .
C3 H3 O2 0.93 2.43 3.285(2) 152.7 2_566
C12 H12 O2 0.93 2.29 3.138(2) 151.9 2_556
N3 H3B O6 0.90 2.02 2.866(2) 156.9 1_655
