#------------------------------------------------------------------------------
#$Date: 2021-02-23 10:13:15 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560566.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_1560566
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         'C30 H48 Ag2 N6 O6 S2'
_chemical_formula_sum            'C30 H48 Ag2 N6 O6 S2'
_chemical_formula_weight         868.60
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.547(5)
_cell_angle_beta                 98.038(5)
_cell_angle_gamma                110.916(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0720(11)
_cell_length_b                   12.6510(13)
_cell_length_c                   14.5820(13)
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.51
_cell_volume                     1733.2(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      105(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.70
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0786
_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)+(0.1474P)²+33.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.2940
_reflns_number_gt                6577
_reflns_number_total             8521
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            JSSC-2017-249-174.cif
_cod_data_source_block           5b
_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_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1560566
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
Ag2 Ag 0.46313(6) 0.34638(6) 0.32747(5) 0.0177(2) Uani 1 1 d . . .
Ag1 Ag -0.47519(6) 0.15658(6) 0.15652(5) 0.0192(2) Uani 1 1 d . . .
S1 S -0.7853(2) 0.09916(18) 0.01825(14) 0.0136(4) Uani 1 1 d . . .
S2 S 0.7686(2) 0.40028(18) 0.47430(14) 0.0140(4) Uani 1 1 d . . .
O6 O 0.8292(6) 0.3979(6) 0.3924(4) 0.0186(13) Uani 1 1 d . . .
O1 O -0.4746(6) 0.3628(6) 0.0548(5) 0.0184(12) Uani 1 1 d . . .
O4 O 0.4593(6) 0.1361(6) 0.4389(5) 0.0173(12) Uani 1 1 d . . .
O5 O 0.7973(7) 0.5227(6) 0.5432(5) 0.0228(14) Uani 1 1 d . . .
O2 O -0.8170(7) -0.0209(6) -0.0558(5) 0.0209(13) Uani 1 1 d . . .
N2 N 0.6086(7) 0.3120(7) 0.4322(5) 0.0189(15) Uani 1 1 d . . .
N3 N 0.6249(7) 0.4813(7) 0.2873(6) 0.0191(15) Uani 1 1 d . . .
H3A H 0.7025 0.4745 0.3038 0.023 Uiso 1 1 calc R . .
H3B H 0.6003 0.4584 0.2200 0.023 Uiso 1 1 calc R . .
C14 C 0.5740(8) 0.2172(8) 0.4631(6) 0.0136(15) Uani 1 1 d . . .
N5 N -0.6286(7) 0.0243(7) 0.2075(5) 0.0171(14) Uani 1 1 d . . .
H5A H -0.6008 0.0518 0.2752 0.021 Uiso 1 1 calc R . .
H5B H -0.7088 0.0265 0.1908 0.021 Uiso 1 1 calc R . .
C1 C -0.8299(8) 0.1901(7) -0.0368(6) 0.0137(15) Uani 1 1 d . . .
N6 N 0.2457(7) 0.2731(7) 0.3139(5) 0.0174(14) Uani 1 1 d . . .
H6A H 0.2293 0.3372 0.3476 0.021 Uiso 1 1 calc R . .
H6B H 0.2019 0.2457 0.2483 0.021 Uiso 1 1 calc R . .
C8 C 0.8116(8) 0.3161(7) 0.5378(6) 0.0134(15) Uani 1 1 d . . .
C15 C 0.6516(9) 0.6123(8) 0.3363(7) 0.0225(18) Uani 1 1 d . . .
H15A H 0.7111 0.6598 0.3068 0.027 Uiso 1 1 calc R . .
H15B H 0.6972 0.6433 0.4076 0.027 Uiso 1 1 calc R . .
C23 C -0.6478(9) -0.1054(8) 0.1630(7) 0.0220(18) Uani 1 1 d . . .
H23A H -0.7076 -0.1452 0.0948 0.026 Uiso 1 1 calc R . .
H23B H -0.6903 -0.1489 0.2022 0.026 Uiso 1 1 calc R . .
C2 C -0.7113(8) 0.2883(7) -0.0241(6) 0.0146(15) Uani 1 1 d . . .
N1 N -0.6253(7) 0.1849(7) 0.0575(6) 0.0181(15) Uani 1 1 d . . .
C24 C -0.5156(9) -0.1139(8) 0.1607(6) 0.0180(16) Uani 1 1 d . . .
H24A H -0.4742 -0.0714 0.1207 0.022 Uiso 1 1 calc R . .
H24B H -0.5333 -0.1999 0.1280 0.022 Uiso 1 1 calc R . .
C9 C 0.6939(8) 0.2201(7) 0.5280(6) 0.0137(15) Uani 1 1 d . . .
C7 C -0.5899(8) 0.2841(8) 0.0325(6) 0.0147(15) Uani 1 1 d . . .
N4 N -0.2564(8) 0.2164(7) 0.1821(6) 0.0183(15) Uani 1 1 d . . .
H4A H -0.2202 0.2383 0.2482 0.022 Uiso 1 1 calc R . .
H4B H -0.2440 0.1497 0.1484 0.022 Uiso 1 1 calc R . .
C30 C 0.1813(8) 0.1737(8) 0.3482(7) 0.0181(16) Uani 1 1 d . . .
H30A H 0.2259 0.2011 0.4191 0.022 Uiso 1 1 calc R . .
H30B H 0.1943 0.1019 0.3110 0.022 Uiso 1 1 calc R . .
C22 C -0.1753(9) 0.3171(8) 0.1553(7) 0.0190(17) Uani 1 1 d . . .
H22A H -0.1882 0.3901 0.1891 0.023 Uiso 1 1 calc R . .
H22B H -0.2066 0.2932 0.0831 0.023 Uiso 1 1 calc R . .
C16 C 0.5238(9) 0.6296(8) 0.3245(7) 0.0203(17) Uani 1 1 d . . .
H16A H 0.5441 0.7142 0.3662 0.024 Uiso 1 1 calc R . .
H16B H 0.4612 0.5762 0.3484 0.024 Uiso 1 1 calc R . .
C10 C 0.6965(8) 0.1365(8) 0.5697(6) 0.0159(16) Uani 1 1 d . . .
H10 H 0.6173 0.0721 0.5640 0.019 Uiso 1 1 calc R . .
C11 C 0.8216(9) 0.1522(8) 0.6205(7) 0.0192(17) Uani 1 1 d . . .
H11 H 0.8262 0.0975 0.6494 0.023 Uiso 1 1 calc R . .
C6 C -0.9551(9) 0.1768(8) -0.0820(7) 0.0197(17) Uani 1 1 d . . .
H6 H -1.0337 0.1105 -0.0898 0.024 Uiso 1 1 calc R . .
C3 C -0.7148(9) 0.3784(8) -0.0578(6) 0.0194(17) Uani 1 1 d . . .
H3 H -0.6357 0.4442 -0.0502 0.023 Uiso 1 1 calc R . .
C13 C 0.9383(8) 0.3337(8) 0.5879(6) 0.0176(17) Uani 1 1 d . . .
H13 H 1.0169 0.3987 0.5937 0.021 Uiso 1 1 calc R . .
C12 C 0.9406(9) 0.2485(9) 0.6291(7) 0.0201(18) Uani 1 1 d . . .
H12 H 1.0229 0.2561 0.6628 0.024 Uiso 1 1 calc R . .
C28 C -0.0331(9) 0.0308(9) 0.3666(7) 0.0211(18) Uani 1 1 d . . .
H28A H -0.0313 -0.0432 0.3209 0.025 Uiso 1 1 calc R . .
H28B H 0.0201 0.0511 0.4336 0.025 Uiso 1 1 calc R . .
C20 C 0.0647(9) 0.4569(9) 0.1670(7) 0.0232(18) Uani 1 1 d . . .
H20A H 0.0531 0.5297 0.2038 0.028 Uiso 1 1 calc R . .
H20B H 0.0402 0.4404 0.0957 0.028 Uiso 1 1 calc R . .
C17 C 0.4558(9) 0.6007(9) 0.2137(7) 0.0216(18) Uani 1 1 d . . .
H17A H 0.5117 0.6641 0.1946 0.026 Uiso 1 1 calc R . .
H17B H 0.4527 0.5228 0.1707 0.026 Uiso 1 1 calc R . .
C21 C -0.0263(9) 0.3475(9) 0.1850(7) 0.0224(18) Uani 1 1 d . . .
H21A H -0.0139 0.2756 0.1473 0.027 Uiso 1 1 calc R . .
H21B H 0.0021 0.3641 0.2560 0.027 Uiso 1 1 calc R . .
C4 C -0.8395(10) 0.3672(8) -0.1030(7) 0.0236(19) Uani 1 1 d . . .
H4 H -0.8442 0.4271 -0.1254 0.028 Uiso 1 1 calc R . .
C29 C 0.0320(9) 0.1365(9) 0.3341(7) 0.0194(17) Uani 1 1 d . . .
H29A H -0.0126 0.1115 0.2636 0.023 Uiso 1 1 calc R . .
H29B H 0.0188 0.2073 0.3732 0.023 Uiso 1 1 calc R . .
C5 C -0.9584(10) 0.2683(9) -0.1157(7) 0.025(2) Uani 1 1 d . . .
H5 H -1.0409 0.2628 -0.1470 0.030 Uiso 1 1 calc R . .
C25 C -0.4171(9) -0.0586(8) 0.2655(7) 0.0196(17) Uani 1 1 d . . .
H25A H -0.4544 -0.1068 0.3033 0.024 Uiso 1 1 calc R . .
H25B H -0.4067 0.0247 0.3010 0.024 Uiso 1 1 calc R . .
C18 C 0.3126(10) 0.5927(9) 0.1932(8) 0.0245(19) Uani 1 1 d . . .
H18A H 0.3127 0.6665 0.2408 0.029 Uiso 1 1 calc R . .
H18B H 0.2844 0.5890 0.1258 0.029 Uiso 1 1 calc R . .
C19 C 0.2126(10) 0.4803(9) 0.2024(7) 0.0233(18) Uani 1 1 d . . .
H19A H 0.2337 0.4905 0.2723 0.028 Uiso 1 1 calc R . .
H19B H 0.2236 0.4082 0.1629 0.028 Uiso 1 1 calc R . .
C26 C -0.2789(9) -0.0555(8) 0.2620(6) 0.0182(16) Uani 1 1 d . . .
H26A H -0.2429 -0.0096 0.2223 0.022 Uiso 1 1 calc R . .
H26B H -0.2889 -0.1390 0.2285 0.022 Uiso 1 1 calc R . .
C27 C -0.1782(9) 0.0042(9) 0.3677(7) 0.0215(18) Uani 1 1 d . . .
H27A H -0.1817 0.0809 0.4056 0.026 Uiso 1 1 calc R . .
H27B H -0.2060 -0.0501 0.4026 0.026 Uiso 1 1 calc R . .
O3 O -0.8409(6) 0.0971(5) 0.1020(4) 0.0154(12) 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'
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
N6 Ag2 N3 141.5(3) . .
N6 Ag2 N2 121.1(3) . .
N3 Ag2 N2 96.7(3) . .
N6 Ag2 Ag1 110.4(2) . 1_655
N3 Ag2 Ag1 79.9(2) . 1_655
N2 Ag2 Ag1 81.8(2) . 1_655
N4 Ag1 N1 131.4(3) . .
N4 Ag1 N5 131.0(3) . .
N1 Ag1 N5 97.2(3) . .
N4 Ag1 Ag2 110.7(2) . 1_455
N1 Ag1 Ag2 80.7(2) . 1_455
N5 Ag1 Ag2 78.62(19) . 1_455
O2 S1 O3 114.2(4) . .
O2 S1 N1 111.4(4) . .
O3 S1 N1 111.0(4) . .
O2 S1 C1 111.8(4) . .
O3 S1 C1 110.7(4) . .
N1 S1 C1 96.4(4) . .
O5 S2 O6 113.8(4) . .
O5 S2 N2 111.9(4) . .
O6 S2 N2 111.1(4) . .
O5 S2 C8 111.7(4) . .
O6 S2 C8 110.7(4) . .
N2 S2 C8 96.4(4) . .
C14 N2 S2 112.3(6) . .
C14 N2 Ag2 125.9(5) . .
S2 N2 Ag2 121.7(4) . .
C15 N3 Ag2 115.8(6) . .
O4 C14 N2 124.7(7) . .
O4 C14 C9 123.1(7) . .
N2 C14 C9 112.2(7) . .
C23 N5 Ag1 114.4(6) . .
C6 C1 C2 122.7(8) . .
C6 C1 S1 130.0(6) . .
C2 C1 S1 107.2(6) . .
C30 N6 Ag2 121.1(5) . .
C9 C8 C13 122.8(7) . .
C9 C8 S2 107.8(6) . .
C13 C8 S2 129.5(6) . .
N3 C15 C16 111.8(7) . .
N5 C23 C24 111.8(7) . .
C1 C2 C3 120.5(8) . .
C1 C2 C7 111.7(7) . .
C3 C2 C7 127.7(7) . .
C7 N1 S1 113.1(6) . .
C7 N1 Ag1 122.3(5) . .
S1 N1 Ag1 124.3(4) . .
C23 C24 C25 113.0(7) . .
C8 C9 C10 120.9(8) . .
C8 C9 C14 111.3(7) . .
C10 C9 C14 127.7(7) . .
O1 C7 N1 125.0(8) . .
O1 C7 C2 123.4(7) . .
N1 C7 C2 111.5(7) . .
C22 N4 Ag1 121.1(6) . .
N6 C30 C29 113.5(7) . .
N4 C22 C21 112.0(7) . .
C15 C16 C17 112.5(8) . .
C9 C10 C11 117.6(8) . .
C10 C11 C12 121.4(8) . .
C1 C6 C5 116.7(8) . .
C4 C3 C2 117.8(8) . .
C8 C13 C12 116.2(7) . .
C11 C12 C13 121.2(8) . .
C27 C28 C29 113.4(8) . .
C21 C20 C19 109.9(8) . .
C18 C17 C16 115.0(8) . .
C22 C21 C20 114.9(8) . .
C3 C4 C5 121.6(8) . .
C30 C29 C28 112.5(7) . .
C4 C5 C6 120.7(9) . .
C24 C25 C26 112.6(7) . .
C19 C18 C17 111.8(8) . .
C18 C19 C20 114.0(8) . .
C25 C26 C27 112.5(7) . .
C28 C27 C26 113.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 N6 2.202(8) .
Ag2 N3 2.283(7) .
Ag2 N2 2.313(7) .
Ag2 Ag1 3.2070(11) 1_655
Ag1 N4 2.200(8) .
Ag1 N1 2.249(7) .
Ag1 N5 2.314(7) .
Ag1 Ag2 3.2070(11) 1_455
S1 O2 1.437(7) .
S1 O3 1.445(6) .
S1 N1 1.611(7) .
S1 C1 1.759(8) .
S2 O5 1.441(7) .
S2 O6 1.447(6) .
S2 N2 1.615(7) .
S2 C8 1.757(8) .
O1 C7 1.223(10) .
O4 C14 1.227(10) .
N2 C14 1.361(10) .
N3 C15 1.477(12) .
C14 C9 1.501(11) .
N5 C23 1.480(12) .
C1 C6 1.375(12) .
C1 C2 1.386(11) .
N6 C30 1.483(10) .
C8 C9 1.379(11) .
C8 C13 1.391(11) .
C15 C16 1.503(13) .
C23 C24 1.509(13) .
C2 C3 1.387(11) .
C2 C7 1.504(12) .
N1 C7 1.356(10) .
C24 C25 1.524(12) .
C9 C10 1.384(11) .
N4 C22 1.476(11) .
C30 C29 1.511(12) .
C22 C21 1.515(12) .
C16 C17 1.549(12) .
C10 C11 1.389(12) .
C11 C12 1.395(12) .
C6 C5 1.404(12) .
C3 C4 1.381(13) .
C13 C12 1.396(12) .
C28 C27 1.523(12) .
C28 C29 1.531(12) .
C20 C21 1.519(13) .
C20 C19 1.536(13) .
C17 C18 1.532(13) .
C4 C5 1.393(13) .
C25 C26 1.526(12) .
C18 C19 1.518(12) .
C26 C27 1.539(12) .
