#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314715.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_4314715
loop_
_publ_author_name
'Sunhong Park'
'So Young Lee'
'Shim Sung Lee'
_publ_contact_author_address
;
Department of Chemistry and Research Institute of Natural Science, 
Gyeongsang National University, Jinju 660-701, South Korea
;
_publ_contact_author_email       sslee@gnu.ac.kr
_publ_contact_author_fax         +82-55-753-7614
_publ_contact_author_name        'Shim Sung Lee'
_publ_contact_author_phone       +82-55-751-6021
_publ_section_title
;
 Discrete Mercury(II) Complexes, One-Dimensional and
 Palladium(II)-Mediated Two-Dimensional Silver(I) Coordination Polymers of
 NS2-Macrocycle: Synthesis and Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1238
_journal_page_last               1244
_journal_paper_doi               10.1021/ic9021678
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H34 Ag2 N4 O6 S4'
_chemical_formula_weight         818.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.103(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7933(12)
_cell_length_b                   10.8604(12)
_cell_length_c                   24.337(3)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.67
_cell_volume                     2841.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6720
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0531
_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)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3436
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021678_si_001_3.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2841.5(5)
_cod_database_code               4314715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.67832(7) 0.74924(8) -0.09457(4) 0.0305(2) Uani 1 1 d . . .
Ag2 Ag 0.33142(7) 0.88549(7) 0.01012(4) 0.0292(2) Uani 1 1 d . . .
S1 S 0.5885(2) 0.8385(2) -0.19356(12) 0.0250(6) Uani 1 1 d . . .
S2 S 0.7497(2) 0.4953(2) -0.07367(11) 0.0179(5) Uani 1 1 d . . .
S3 S 0.2643(2) 0.9569(3) 0.10908(13) 0.0245(6) Uani 1 1 d . . .
S4 S 0.5832(2) 0.8157(2) -0.01135(11) 0.0190(5) Uani 1 1 d . . .
N1 N 0.8525(8) 0.7234(7) -0.1423(4) 0.0209(19) Uani 1 1 d . . .
H1 H 0.8991 0.7970 -0.1360 0.025 Uiso 1 1 calc R . .
N2 N 0.3680(9) 0.7033(8) 0.0586(4) 0.024(2) Uani 1 1 d . . .
H2 H 0.2920 0.6589 0.0534 0.029 Uiso 1 1 calc R . .
N3 N 0.3106(9) 0.5849(9) -0.1156(5) 0.033(2) Uani 1 1 d . . .
O1 O 0.3622(8) 0.6799(7) -0.0939(4) 0.039(2) Uani 1 1 d . . .
O2 O 0.3346(10) 0.4841(8) -0.0903(4) 0.048(3) Uani 1 1 d . . .
O3 O 0.2446(9) 0.5909(7) -0.1589(5) 0.046(2) Uani 1 1 d . . .
N4 N 0.0041(9) 0.7437(9) 0.0281(5) 0.035(3) Uani 1 1 d . . .
O4 O 0.1003(9) 0.7250(9) 0.0050(5) 0.048(3) Uani 1 1 d . . .
O5 O 0.0114(9) 0.8044(9) 0.0736(5) 0.056(3) Uani 1 1 d . . .
O6 O -0.0950(8) 0.7008(8) 0.0116(4) 0.041(2) Uani 1 1 d . . .
C1 C 0.5506(10) 0.5458(9) -0.1769(5) 0.020(2) Uani 1 1 d . . .
H1A H 0.5254 0.5906 -0.1462 0.025 Uiso 1 1 calc R . .
C2 C 0.5332(9) 0.5964(9) -0.2288(5) 0.026(3) Uani 1 1 d . . .
C3 C 0.4898(10) 0.7299(10) -0.2356(5) 0.028(2) Uani 1 1 d . . .
H3A H 0.4034 0.7362 -0.2253 0.033 Uiso 1 1 calc R . .
H3B H 0.4893 0.7534 -0.2750 0.033 Uiso 1 1 calc R . .
C4 C 0.7370(10) 0.8273(10) -0.2221(5) 0.026(3) Uani 1 1 d . . .
H4A H 0.7213 0.8225 -0.2628 0.031 Uiso 1 1 calc R . .
H4B H 0.7834 0.9045 -0.2134 0.031 Uiso 1 1 calc R . .
C5 C 0.8208(9) 0.7189(9) -0.2028(4) 0.018(2) Uani 1 1 d . . .
H5A H 0.7776 0.6405 -0.2127 0.022 Uiso 1 1 calc R . .
H5B H 0.8982 0.7215 -0.2218 0.022 Uiso 1 1 calc R . .
C6 C 0.9368(10) 0.6234(10) -0.1208(5) 0.024(2) Uani 1 1 d . . .
H6A H 0.9720 0.6454 -0.0832 0.028 Uiso 1 1 calc R . .
H6B H 1.0068 0.6172 -0.1444 0.028 Uiso 1 1 calc R . .
C7 C 0.8740(9) 0.4987(9) -0.1190(5) 0.019(2) Uani 1 1 d . . .
H7A H 0.9370 0.4362 -0.1064 0.023 Uiso 1 1 calc R . .
H7B H 0.8398 0.4761 -0.1567 0.023 Uiso 1 1 calc R . .
C8 C 0.6386(10) 0.3899(9) -0.1090(5) 0.025(2) Uani 1 1 d . . .
H8A H 0.6748 0.3061 -0.1088 0.030 Uiso 1 1 calc R . .
H8B H 0.5625 0.3866 -0.0891 0.030 Uiso 1 1 calc R . .
C9 C 0.6043(9) 0.4307(9) -0.1685(5) 0.019(2) Uani 1 1 d . . .
C10 C 0.6348(10) 0.3597(10) -0.2137(5) 0.026(2) Uani 1 1 d . . .
H10 H 0.6699 0.2799 -0.2086 0.032 Uiso 1 1 calc R . .
C11 C 0.6118(10) 0.4102(10) -0.2661(5) 0.029(3) Uani 1 1 d . . .
H11 H 0.6307 0.3637 -0.2974 0.035 Uiso 1 1 calc R . .
C12 C 0.5620(9) 0.5265(10) -0.2736(5) 0.025(2) Uani 1 1 d . . .
H12 H 0.5473 0.5592 -0.3098 0.030 Uiso 1 1 calc R . .
C13 C 0.5581(10) 0.9951(9) 0.0924(5) 0.024(2) Uani 1 1 d . . .
H13 H 0.5088 1.0280 0.0616 0.029 Uiso 1 1 calc R . .
C14 C 0.5136(10) 1.0030(9) 0.1422(5) 0.022(2) Uani 1 1 d . . .
C15 C 0.3823(10) 1.0467(10) 0.1491(5) 0.029(3) Uani 1 1 d . . .
H15A H 0.3745 1.1340 0.1376 0.034 Uiso 1 1 calc R . .
H15B H 0.3674 1.0420 0.1886 0.034 Uiso 1 1 calc R . .
C16 C 0.2851(11) 0.8067(10) 0.1401(5) 0.027(3) Uani 1 1 d . . .
H16A H 0.3069 0.8174 0.1802 0.032 Uiso 1 1 calc R . .
H16B H 0.2047 0.7624 0.1354 0.032 Uiso 1 1 calc R . .
C17 C 0.3868(10) 0.7242(9) 0.1166(5) 0.023(2) Uani 1 1 d . . .
H17A H 0.4690 0.7638 0.1250 0.028 Uiso 1 1 calc R . .
H17B H 0.3889 0.6437 0.1357 0.028 Uiso 1 1 calc R . .
C18 C 0.4621(9) 0.6221(9) 0.0362(5) 0.024(2) Uani 1 1 d . . .
H18A H 0.4314 0.5968 -0.0017 0.028 Uiso 1 1 calc R . .
H18B H 0.4715 0.5467 0.0591 0.028 Uiso 1 1 calc R . .
C19 C 0.5882(10) 0.6819(9) 0.0346(4) 0.020(2) Uani 1 1 d . . .
H19A H 0.6475 0.6207 0.0220 0.024 Uiso 1 1 calc R . .
H19B H 0.6190 0.7080 0.0723 0.024 Uiso 1 1 calc R . .
C20 C 0.6990(11) 0.9179(10) 0.0244(5) 0.027(3) Uani 1 1 d . . .
H20A H 0.7823 0.8798 0.0247 0.033 Uiso 1 1 calc R . .
H20B H 0.7006 0.9970 0.0042 0.033 Uiso 1 1 calc R . .
C21 C 0.6701(10) 0.9424(10) 0.0831(5) 0.028(3) Uani 1 1 d . . .
C22 C 0.7452(10) 0.9003(9) 0.1275(5) 0.025(2) Uani 1 1 d . . .
H22 H 0.8224 0.8625 0.1218 0.030 Uiso 1 1 calc R . .
C23 C 0.7095(12) 0.9122(10) 0.1810(5) 0.034(3) Uani 1 1 d . . .
H23 H 0.7640 0.8892 0.2121 0.041 Uiso 1 1 calc R . .
C24 C 0.5903(11) 0.9595(11) 0.1873(5) 0.030(3) Uani 1 1 d . . .
H24 H 0.5613 0.9618 0.2230 0.036 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N1 Ag1 S4 150.1(2) . . ?
N1 Ag1 S1 80.7(2) . . ?
S4 Ag1 S1 119.15(9) . . ?
N1 Ag1 S2 75.9(2) . . ?
S4 Ag1 S2 105.01(8) . . ?
S1 Ag1 S2 124.63(8) . . ?
N2 Ag2 S2 150.3(3) . 3_455 ?
N2 Ag2 S3 80.7(2) . . ?
S2 Ag2 S3 119.85(9) 3_455 . ?
N2 Ag2 S4 75.5(2) . . ?
S2 Ag2 S4 104.42(8) 3_455 . ?
S3 Ag2 S4 124.43(9) . . ?
C4 S1 C3 103.4(5) . . ?
C4 S1 Ag1 93.4(4) . . ?
C3 S1 Ag1 114.3(4) . . ?
C7 S2 C8 102.6(5) . . ?
C7 S2 Ag2 106.5(4) . 3_545 ?
C8 S2 Ag2 105.0(3) . 3_545 ?
C7 S2 Ag1 94.2(3) . . ?
C8 S2 Ag1 111.3(3) . . ?
Ag2 S2 Ag1 132.70(11) 3_545 . ?
C16 S3 C15 101.9(6) . . ?
C16 S3 Ag2 94.6(4) . . ?
C15 S3 Ag2 113.7(4) . . ?
C19 S4 C20 102.1(6) . . ?
C19 S4 Ag1 106.1(3) . . ?
C20 S4 Ag1 104.6(4) . . ?
C19 S4 Ag2 94.3(3) . . ?
C20 S4 Ag2 111.4(4) . . ?
Ag1 S4 Ag2 133.54(11) . . ?
C6 N1 C5 113.9(8) . . ?
C6 N1 Ag1 114.5(6) . . ?
C5 N1 Ag1 112.1(6) . . ?
C17 N2 C18 114.6(9) . . ?
C17 N2 Ag2 111.7(6) . . ?
C18 N2 Ag2 114.2(6) . . ?
O3 N3 O1 121.3(10) . . ?
O3 N3 O2 122.8(11) . . ?
O1 N3 O2 115.9(11) . . ?
O6 N4 O4 122.6(12) . . ?
O6 N4 O5 118.1(11) . . ?
O4 N4 O5 119.1(11) . . ?
C2 C1 C9 121.1(10) . . ?
C1 C2 C12 118.8(10) . . ?
C1 C2 C3 119.6(10) . . ?
C12 C2 C3 121.5(11) . . ?
C2 C3 S1 113.0(8) . . ?
C5 C4 S1 116.9(7) . . ?
N1 C5 C4 110.9(8) . . ?
N1 C6 C7 113.7(8) . . ?
C6 C7 S2 113.2(7) . . ?
C9 C8 S2 111.0(7) . . ?
C1 C9 C10 120.2(11) . . ?
C1 C9 C8 117.7(9) . . ?
C10 C9 C8 121.9(9) . . ?
C11 C10 C9 117.8(10) . . ?
C12 C11 C10 121.2(11) . . ?
C11 C12 C2 120.7(11) . . ?
C14 C13 C21 124.4(11) . . ?
C13 C14 C24 116.9(10) . . ?
C13 C14 C15 122.1(11) . . ?
C24 C14 C15 120.9(10) . . ?
C14 C15 S3 113.0(7) . . ?
C17 C16 S3 115.4(7) . . ?
N2 C17 C16 114.2(9) . . ?
N2 C18 C19 113.6(8) . . ?
C18 C19 S4 112.3(8) . . ?
C21 C20 S4 111.5(8) . . ?
C22 C21 C13 118.5(11) . . ?
C22 C21 C20 121.9(10) . . ?
C13 C21 C20 119.1(11) . . ?
C21 C22 C23 120.7(10) . . ?
C22 C23 C24 117.8(12) . . ?
C14 C24 C23 121.5(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.312(8) . ?
Ag1 S4 2.459(3) . ?
Ag1 S1 2.696(3) . ?
Ag1 S2 2.896(3) . ?
Ag2 N2 2.319(8) . ?
Ag2 S2 2.458(3) 3_455 ?
Ag2 S3 2.690(3) . ?
Ag2 S4 2.912(3) . ?
S1 C4 1.807(11) . ?
S1 C3 1.840(12) . ?
S2 C7 1.811(10) . ?
S2 C8 1.818(11) . ?
S2 Ag2 2.458(3) 3_545 ?
S3 C16 1.803(10) . ?
S3 C15 1.816(12) . ?
S4 C19 1.831(10) . ?
S4 C20 1.833(11) . ?
N1 C6 1.482(13) . ?
N1 C5 1.483(14) . ?
N2 C17 1.426(15) . ?
N2 C18 1.486(13) . ?
N3 O3 1.218(15) . ?
N3 O1 1.266(13) . ?
N3 O2 1.272(13) . ?
N4 O6 1.203(13) . ?
N4 O4 1.241(14) . ?
N4 O5 1.284(15) . ?
C1 C2 1.376(16) . ?
C1 C9 1.385(13) . ?
C2 C12 1.386(16) . ?
C2 C3 1.528(14) . ?
C4 C5 1.534(14) . ?
C6 C7 1.517(14) . ?
C8 C9 1.529(16) . ?
C9 C10 1.407(15) . ?
C10 C11 1.391(18) . ?
C11 C12 1.378(15) . ?
C13 C14 1.345(15) . ?
C13 C21 1.374(15) . ?
C14 C24 1.397(17) . ?
C14 C15 1.518(15) . ?
C16 C17 1.564(15) . ?
C18 C19 1.511(14) . ?
C20 C21 1.513(17) . ?
C21 C22 1.371(17) . ?
C22 C23 1.395(17) . ?
C23 C24 1.406(17) . ?
