#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506820.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_4506820
loop_
_publ_author_name
'Ju, Huiyeong'
'Lee, Shim Sung'
_publ_section_title
;
 Assembly of Soft Metal Complexes of an O4S2-Macrocycle Displaying
 Endocyclic Monomer, Dumbbell-Like Dimer, and Endo-/Exocyclic Polymer
 Structures
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4972
_journal_paper_doi               10.1021/cg3008987
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H28 Ag2 N2 O4 S4'
_chemical_formula_sum            'C24 H28 Ag2 N2 O4 S4'
_chemical_formula_weight         752.46
_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                92.409(2)
_cell_angle_beta                 109.082(2)
_cell_angle_gamma                92.670(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9977(5)
_cell_length_b                   12.3432(6)
_cell_length_c                   12.9714(7)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.27
_cell_volume                     1357.47(13)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21702
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0275
_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)+(0.0328P)²+1.2638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                4748
_reflns_number_total             5287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3008987_si_001.cif
_cod_data_source_block           complex8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1357.47(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506820
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 0.63008(2) 0.362373(16) 0.233967(18) 0.03301(8) Uani 1 1 d .
Ag2 Ag 0.81834(3) 0.02778(3) 0.53319(2) 0.05433(9) Uani 1 1 d .
S1 S 0.36191(8) 0.25202(5) 0.18518(6) 0.02923(15) Uani 1 1 d .
S2 S 0.60017(7) 0.55925(5) 0.18803(6) 0.03121(15) Uani 1 1 d .
S3 S 1.01747(9) 0.14824(6) 0.47670(7) 0.04014(18) Uani 1 1 d .
S4 S 0.73404(9) 0.09433(6) 0.68981(7) 0.04147(18) Uani 1 1 d .
O1 O 0.7782(2) 0.38317(13) 0.06129(16) 0.0282(4) Uani 1 1 d .
O2 O 0.5660(2) 0.19008(14) 0.01671(15) 0.0296(4) Uani 1 1 d .
O3 O 0.5335(2) 0.35762(16) 0.42001(16) 0.0365(4) Uani 1 1 d .
O4 O 0.8039(2) 0.47765(15) 0.41693(16) 0.0354(4) Uani 1 1 d .
N1 N 0.8187(3) 0.2447(2) 0.2946(2) 0.0453(6) Uani 1 1 d .
N2 N 0.4101(3) 0.0380(2) 0.5960(2) 0.0476(7) Uani 1 1 d .
C1 C 0.8145(3) 0.2758(2) 0.0336(2) 0.0288(6) Uani 1 1 d .
H1A H 0.8537 0.2350 0.1003 0.035 Uiso 1 1 calc R
H1B H 0.8972 0.2802 -0.0013 0.035 Uiso 1 1 calc R
C2 C 0.6674(3) 0.2198(2) -0.0433(2) 0.0289(6) Uani 1 1 d .
H2A H 0.6144 0.2687 -0.1008 0.035 Uiso 1 1 calc R
H2B H 0.6929 0.1541 -0.0791 0.035 Uiso 1 1 calc R
C3 C 0.4275(3) 0.13289(19) -0.0387(2) 0.0259(5) Uani 1 1 d .
C4 C 0.3702(3) 0.1118(2) -0.1515(2) 0.0320(6) Uani 1 1 d .
H4A H 0.4304 0.1357 -0.1952 0.038 Uiso 1 1 calc R
C5 C 0.2252(4) 0.0559(2) -0.1996(3) 0.0394(7) Uani 1 1 d .
H5A H 0.1860 0.0415 -0.2766 0.047 Uiso 1 1 calc R
C6 C 0.1378(3) 0.0211(2) -0.1370(3) 0.0428(7) Uani 1 1 d .
H6A H 0.0377 -0.0165 -0.1704 0.051 Uiso 1 1 calc R
C7 C 0.1963(3) 0.0410(2) -0.0250(3) 0.0359(6) Uani 1 1 d .
H7A H 0.1355 0.0164 0.0181 0.043 Uiso 1 1 calc R
C8 C 0.3411(3) 0.09570(19) 0.0258(2) 0.0266(5) Uani 1 1 d .
C9 C 0.4049(3) 0.1151(2) 0.1478(2) 0.0284(5) Uani 1 1 d .
H9A H 0.5201 0.1078 0.1740 0.034 Uiso 1 1 calc R
H9B H 0.3556 0.0606 0.1825 0.034 Uiso 1 1 calc R
C10 C 0.3273(3) 0.2342(2) 0.3135(2) 0.0370(6) Uani 1 1 d .
H10A H 0.2511 0.2868 0.3207 0.044 Uiso 1 1 calc R
H10B H 0.2778 0.1603 0.3109 0.044 Uiso 1 1 calc R
C11 C 0.4713(4) 0.2485(2) 0.4133(3) 0.0395(7) Uani 1 1 d .
H11A H 0.4435 0.2338 0.4794 0.047 Uiso 1 1 calc R
H11B H 0.5504 0.1974 0.4077 0.047 Uiso 1 1 calc R
C12 C 0.6668(4) 0.3832(3) 0.5145(2) 0.0424(7) Uani 1 1 d .
H12A H 0.7443 0.3271 0.5221 0.051 Uiso 1 1 calc R
H12B H 0.6348 0.3857 0.5806 0.051 Uiso 1 1 calc R
C13 C 0.7386(4) 0.4921(3) 0.5019(3) 0.0405(7) Uani 1 1 d .
H13A H 0.6572 0.5459 0.4829 0.049 Uiso 1 1 calc R
H13B H 0.8217 0.5183 0.5709 0.049 Uiso 1 1 calc R
C14 C 0.8576(3) 0.5756(2) 0.3831(3) 0.0395(7) Uani 1 1 d .
H14A H 0.9316 0.5584 0.3435 0.047 Uiso 1 1 calc R
H14B H 0.9162 0.6231 0.4486 0.047 Uiso 1 1 calc R
C15 C 0.7246(4) 0.6368(2) 0.3097(3) 0.0404(7) Uani 1 1 d .
H15A H 0.7708 0.7024 0.2873 0.049 Uiso 1 1 calc R
H15B H 0.6581 0.6614 0.3526 0.049 Uiso 1 1 calc R
C16 C 0.6957(3) 0.5922(2) 0.0876(2) 0.0311(6) Uani 1 1 d .
H16A H 0.6365 0.5525 0.0171 0.037 Uiso 1 1 calc R
H16B H 0.6902 0.6709 0.0762 0.037 Uiso 1 1 calc R
C17 C 0.8638(3) 0.5646(2) 0.1201(2) 0.0283(5) Uani 1 1 d .
C18 C 0.9848(3) 0.6439(2) 0.1650(2) 0.0340(6) Uani 1 1 d .
H18A H 0.9602 0.7172 0.1725 0.041 Uiso 1 1 calc R
C19 C 1.1409(3) 0.6180(2) 0.1991(2) 0.0364(6) Uani 1 1 d .
H19A H 1.2228 0.6730 0.2302 0.044 Uiso 1 1 calc R
C20 C 1.1761(3) 0.5123(3) 0.1874(2) 0.0380(7) Uani 1 1 d .
H20A H 1.2830 0.4943 0.2105 0.046 Uiso 1 1 calc R
C21 C 1.0581(3) 0.4315(2) 0.1424(2) 0.0324(6) Uani 1 1 d .
H21A H 1.0839 0.3585 0.1349 0.039 Uiso 1 1 calc R
C22 C 0.9024(3) 0.4573(2) 0.1083(2) 0.0266(5) Uani 1 1 d .
C23 C 0.8999(3) 0.2034(2) 0.3679(2) 0.0326(6) Uani 1 1 d .
C24 C 0.5436(4) 0.0613(2) 0.6329(2) 0.0358(6) 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
N1 Ag1 S2 140.30(8) . .
N1 Ag1 S1 106.89(8) . .
S2 Ag1 S1 112.64(2) . .
N2 Ag2 S4 104.05(7) 2_656 .
N2 Ag2 S3 119.43(7) 2_656 .
S4 Ag2 S3 118.75(3) . .
N2 Ag2 S3 96.01(7) 2_656 2_756
S4 Ag2 S3 127.37(3) . 2_756
S3 Ag2 S3 90.33(2) . 2_756
C10 S1 C9 102.56(13) . .
C10 S1 Ag1 105.99(10) . .
C9 S1 Ag1 103.85(9) . .
C15 S2 C16 102.27(14) . .
C15 S2 Ag1 105.06(9) . .
C16 S2 Ag1 110.69(8) . .
C23 S3 Ag2 101.46(10) . .
C23 S3 Ag2 123.93(10) . 2_756
Ag2 S3 Ag2 89.67(2) . 2_756
C24 S4 Ag2 97.35(11) . .
C22 O1 C1 117.13(18) . .
C3 O2 C2 117.6(2) . .
C12 O3 C11 113.0(2) . .
C13 O4 C14 114.5(2) . .
C23 N1 Ag1 147.4(2) . .
C24 N2 Ag2 156.8(2) . 2_656
O1 C1 C2 107.83(19) . .
O2 C2 C1 108.7(2) . .
O2 C3 C4 124.6(2) . .
O2 C3 C8 115.2(2) . .
C4 C3 C8 120.2(2) . .
C5 C4 C3 119.7(3) . .
C6 C5 C4 120.5(3) . .
C5 C6 C7 119.5(3) . .
C6 C7 C8 121.6(3) . .
C7 C8 C3 118.5(3) . .
C7 C8 C9 121.1(2) . .
C3 C8 C9 120.3(2) . .
C8 C9 S1 109.15(16) . .
C11 C10 S1 115.2(2) . .
O3 C11 C10 107.5(2) . .
O3 C12 C13 107.8(2) . .
O4 C13 C12 106.8(2) . .
O4 C14 C15 113.1(2) . .
C14 C15 S2 114.7(2) . .
C17 C16 S2 113.78(18) . .
C18 C17 C22 118.6(2) . .
C18 C17 C16 120.9(2) . .
C22 C17 C16 120.5(2) . .
C19 C18 C17 121.1(3) . .
C20 C19 C18 119.3(3) . .
C19 C20 C21 120.9(3) . .
C22 C21 C20 119.8(3) . .
O1 C22 C21 123.8(2) . .
O1 C22 C17 115.9(2) . .
C21 C22 C17 120.3(2) . .
N1 C23 S3 177.7(3) . .
N2 C24 S4 178.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.250(3) .
Ag1 S2 2.5319(7) .
Ag1 S1 2.5886(7) .
Ag2 N2 2.274(3) 2_656
Ag2 S4 2.5104(8) .
Ag2 S3 2.5807(8) .
Ag2 S3 2.7054(8) 2_756
S1 C10 1.810(3) .
S1 C9 1.831(3) .
S2 C15 1.811(3) .
S2 C16 1.828(3) .
S3 C23 1.657(3) .
S3 Ag2 2.7054(8) 2_756
S4 C24 1.653(3) .
O1 C22 1.367(3) .
O1 C1 1.438(3) .
O2 C3 1.363(3) .
O2 C2 1.425(3) .
O3 C12 1.419(4) .
O3 C11 1.422(3) .
O4 C13 1.417(4) .
O4 C14 1.420(3) .
N1 C23 1.149(4) .
N2 C24 1.155(4) .
N2 Ag2 2.274(3) 2_656
C1 C2 1.490(4) .
C3 C4 1.391(4) .
C3 C8 1.394(4) .
C4 C5 1.385(4) .
C5 C6 1.371(5) .
C6 C7 1.381(4) .
C7 C8 1.381(4) .
C8 C9 1.500(4) .
C10 C11 1.500(4) .
C12 C13 1.502(4) .
C14 C15 1.520(4) .
C16 C17 1.491(4) .
C17 C18 1.386(4) .
C17 C22 1.401(4) .
C18 C19 1.386(4) .
C19 C20 1.371(4) .
C20 C21 1.382(4) .
C21 C22 1.381(4) .
