#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316242.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_4316242
loop_
_publ_author_name
'Eun-Ju Kang'
'So Young Lee'
'Hayan 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
;
 Sulfur-Containing Mixed-Donor Tribenzo-Macrocycles and Their Endo- and
 Exocyclic Supramolecular Silver(I) and Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7510
_journal_page_last               7520
_journal_paper_doi               10.1021/ic1007473
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H22.4 Ag0.8 N2.4 O4 S2.4'
_chemical_formula_weight         571.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.506(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   17.2650(7)
_cell_length_b                   22.7228(9)
_cell_length_c                   8.2636(3)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.16
_cell_volume                     3152.2(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  HELIOS
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2300
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            51088
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         10560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0603
_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)+(0.0578P)²+3.5781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                7815
_reflns_number_total             10560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007473_si_002_07.cif
_cod_data_source_block           complex4
_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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C24 H22.40 Ag0.80 N2.40 O4 S2.40'
_cod_database_code               4316242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.484469(13) 0.406000(11) 0.73297(3) 0.02799(9) Uani 1 1 d . . .
N1 N 0.49594(16) 0.40130(12) 0.3623(3) 0.0265(5) Uani 1 1 d . . .
N2 N 0.0372(4) 0.6629(4) 0.8273(11) 0.118(3) Uani 1 1 d . . .
N3 N 0.6999(4) 0.2266(3) 0.6395(7) 0.0909(19) Uani 1 1 d . . .
O1 O 0.18499(13) 0.29596(10) 0.7423(3) 0.0259(4) Uani 1 1 d . . .
O2 O 0.17656(12) 0.52185(11) 1.1345(3) 0.0259(5) Uani 1 1 d . . .
O3 O 0.51921(17) 0.36535(13) 0.4782(3) 0.0390(6) Uani 1 1 d . . .
O4 O 0.5077(2) 0.39062(15) 0.2229(3) 0.0468(7) Uani 1 1 d . . .
O5 O 0.4619(2) 0.44627(16) 0.3892(6) 0.0722(12) Uani 1 1 d . . .
S1 S 0.40235(4) 0.32674(3) 0.85962(9) 0.02159(15) Uani 1 1 d . . .
S2 S 0.37260(4) 0.47704(3) 0.74768(8) 0.02219(15) Uani 1 1 d . . .
S3 S 0.36485(4) 0.59878(3) 1.16257(9) 0.02037(14) Uani 1 1 d . . .
C1 C 0.29455(17) 0.23441(13) 0.7496(3) 0.0185(5) Uani 1 1 d . . .
C2 C 0.33078(18) 0.17965(13) 0.7795(3) 0.0218(5) Uani 1 1 d . . .
H2A H 0.3844 0.1753 0.7712 0.026 Uiso 1 1 calc R . .
C3 C 0.2905(2) 0.13112(14) 0.8213(4) 0.0254(6) Uani 1 1 d . . .
H3A H 0.3163 0.0940 0.8415 0.030 Uiso 1 1 calc R . .
C4 C 0.2124(2) 0.13752(14) 0.8331(4) 0.0257(6) Uani 1 1 d . . .
H4A H 0.1842 0.1043 0.8592 0.031 Uiso 1 1 calc R . .
C5 C 0.17471(18) 0.19200(13) 0.8072(4) 0.0233(6) Uani 1 1 d . . .
H5A H 0.1211 0.1962 0.8161 0.028 Uiso 1 1 calc R . .
C6 C 0.21642(17) 0.24028(13) 0.7680(3) 0.0196(5) Uani 1 1 d . . .
C7 C 0.11057(18) 0.30785(15) 0.7850(4) 0.0272(6) Uani 1 1 d . . .
H7A H 0.1121 0.2944 0.8997 0.033 Uiso 1 1 calc R . .
H7B H 0.0663 0.2876 0.7072 0.033 Uiso 1 1 calc R . .
C8 C 0.10025(16) 0.37339(14) 0.7715(4) 0.0215(5) Uani 1 1 d . . .
C9 C 0.08912(19) 0.40090(15) 0.6174(4) 0.0256(6) Uani 1 1 d . . .
H9A H 0.0836 0.3779 0.5195 0.031 Uiso 1 1 calc R . .
C10 C 0.0860(2) 0.46169(15) 0.6060(4) 0.0282(6) Uani 1 1 d . . .
H10A H 0.0807 0.4802 0.5010 0.034 Uiso 1 1 calc R . .
C11 C 0.09077(19) 0.49557(15) 0.7479(4) 0.0270(6) Uani 1 1 d . . .
H11A H 0.0884 0.5373 0.7398 0.032 Uiso 1 1 calc R . .
C12 C 0.09900(16) 0.46845(14) 0.9018(4) 0.0227(6) Uani 1 1 d . . .
C13 C 0.10449(18) 0.40746(13) 0.9133(4) 0.0225(6) Uani 1 1 d . . .
H13A H 0.1112 0.3889 1.0187 0.027 Uiso 1 1 calc R . .
C14 C 0.09751(18) 0.50548(16) 1.0529(4) 0.0286(7) Uani 1 1 d . . .
H14A H 0.0650 0.5412 1.0185 0.034 Uiso 1 1 calc R . .
H14B H 0.0730 0.4829 1.1303 0.034 Uiso 1 1 calc R . .
C15 C 0.18281(17) 0.55750(13) 1.2726(3) 0.0202(5) Uani 1 1 d . . .
C16 C 0.11789(18) 0.57940(14) 1.3251(4) 0.0246(6) Uani 1 1 d . . .
H16A H 0.0653 0.5699 1.2660 0.030 Uiso 1 1 calc R . .
C17 C 0.1303(2) 0.61559(16) 1.4655(4) 0.0282(6) Uani 1 1 d . . .
H17A H 0.0859 0.6305 1.5022 0.034 Uiso 1 1 calc R . .
C18 C 0.2066(2) 0.62988(16) 1.5511(4) 0.0300(7) Uani 1 1 d . . .
H18A H 0.2148 0.6549 1.6457 0.036 Uiso 1 1 calc R . .
C19 C 0.27150(19) 0.60729(15) 1.4977(4) 0.0256(6) Uani 1 1 d . . .
H19A H 0.3239 0.6169 1.5575 0.031 Uiso 1 1 calc R . .
C20 C 0.26109(16) 0.57081(13) 1.3585(3) 0.0197(5) Uani 1 1 d . . .
C21 C 0.33178(16) 0.54761(13) 1.3035(3) 0.0196(5) Uani 1 1 d . . .
H21A H 0.3179 0.5094 1.2465 0.023 Uiso 1 1 calc R . .
H21B H 0.3759 0.5408 1.4023 0.023 Uiso 1 1 calc R . .
C22 C 0.33684(18) 0.56082(14) 0.9643(3) 0.0228(6) Uani 1 1 d . . .
H22A H 0.2851 0.5408 0.9554 0.027 Uiso 1 1 calc R . .
H22B H 0.3302 0.5899 0.8729 0.027 Uiso 1 1 calc R . .
C23 C 0.39887(17) 0.51576(13) 0.9452(3) 0.0197(5) Uani 1 1 d . . .
H23A H 0.4054 0.4868 1.0369 0.024 Uiso 1 1 calc R . .
H23B H 0.4506 0.5359 0.9547 0.024 Uiso 1 1 calc R . .
C24 C 0.29995(17) 0.42488(14) 0.7880(4) 0.0229(6) Uani 1 1 d . . .
H24A H 0.2579 0.4469 0.8259 0.027 Uiso 1 1 calc R . .
H24B H 0.2745 0.4051 0.6822 0.027 Uiso 1 1 calc R . .
C25 C 0.33304(18) 0.37806(13) 0.9164(3) 0.0223(6) Uani 1 1 d . . .
H25A H 0.2878 0.3554 0.9396 0.027 Uiso 1 1 calc R . .
H25B H 0.3601 0.3979 1.0210 0.027 Uiso 1 1 calc R . .
C26 C 0.33809(17) 0.28458(13) 0.6926(3) 0.0195(5) Uani 1 1 d . . .
H26A H 0.2984 0.3117 0.6251 0.023 Uiso 1 1 calc R . .
H26B H 0.3710 0.2688 0.6193 0.023 Uiso 1 1 calc R . .
C27 C 0.1531(4) 0.7028(3) 1.0604(9) 0.0833(19) Uani 1 1 d . . .
C28 C 0.0860(4) 0.6799(3) 0.9278(9) 0.0732(16) Uani 1 1 d . . .
C29 C 0.5657(3) 0.2477(2) 0.7205(6) 0.0498(10) Uani 1 1 d . . .
C30 C 0.6401(3) 0.2363(2) 0.6752(6) 0.0522(11) 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
_geom_angle_publ_flag
O3 Ag1 S2 127.59(7) . . ?
O3 Ag1 S3 80.93(7) . 3_667 ?
S2 Ag1 S3 137.64(3) . 3_667 ?
O3 Ag1 S1 109.70(7) . . ?
S2 Ag1 S1 86.00(2) . . ?
S3 Ag1 S1 115.80(2) 3_667 . ?
O5 N1 O4 121.4(4) . . ?
O5 N1 O3 119.2(3) . . ?
O4 N1 O3 119.4(3) . . ?
C6 O1 C7 118.6(2) . . ?
C15 O2 C14 115.2(2) . . ?
N1 O3 Ag1 107.8(2) . . ?
C25 S1 C26 102.24(13) . . ?
C25 S1 Ag1 96.40(10) . . ?
C26 S1 Ag1 110.13(9) . . ?
C24 S2 C23 100.95(13) . . ?
C24 S2 Ag1 99.19(10) . . ?
C23 S2 Ag1 108.52(10) . . ?
C22 S3 C21 102.47(14) . . ?
C22 S3 Ag1 108.77(10) . 3_667 ?
C21 S3 Ag1 101.73(9) . 3_667 ?
C2 C1 C6 118.1(3) . . ?
C2 C1 C26 119.9(2) . . ?
C6 C1 C26 121.9(3) . . ?
C1 C2 C3 121.6(3) . . ?
C4 C3 C2 119.2(3) . . ?
C3 C4 C5 120.8(3) . . ?
C6 C5 C4 119.2(3) . . ?
O1 C6 C5 123.7(3) . . ?
O1 C6 C1 115.3(2) . . ?
C5 C6 C1 121.0(3) . . ?
O1 C7 C8 105.4(2) . . ?
C9 C8 C13 119.3(3) . . ?
C9 C8 C7 120.2(3) . . ?
C13 C8 C7 120.5(3) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 120.1(3) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C14 119.4(3) . . ?
C13 C12 C14 120.8(3) . . ?
C12 C13 C8 120.5(3) . . ?
O2 C14 C12 109.7(2) . . ?
O2 C15 C16 123.8(3) . . ?
O2 C15 C20 115.0(2) . . ?
C16 C15 C20 121.2(3) . . ?
C15 C16 C17 119.5(3) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 119.5(3) . . ?
C18 C19 C20 121.4(3) . . ?
C19 C20 C15 117.9(3) . . ?
C19 C20 C21 120.2(3) . . ?
C15 C20 C21 121.9(3) . . ?
C20 C21 S3 111.6(2) . . ?
C23 C22 S3 111.7(2) . . ?
C22 C23 S2 112.7(2) . . ?
C25 C24 S2 115.1(2) . . ?
C24 C25 S1 115.76(19) . . ?
C1 C26 S1 114.96(19) . . ?
N2 C28 C27 178.6(8) . . ?
N3 C30 C29 179.3(6) . . ?
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 O3 2.497(3) . ?
Ag1 S2 2.5418(8) . ?
Ag1 S3 2.5447(8) 3_667 ?
Ag1 S1 2.6537(7) . ?
N1 O5 1.225(4) . ?
N1 O4 1.239(4) . ?
N1 O3 1.251(4) . ?
N2 C28 1.106(9) . ?
N3 C30 1.158(7) . ?
O1 C6 1.374(4) . ?
O1 C7 1.435(3) . ?
O2 C15 1.383(3) . ?
O2 C14 1.423(4) . ?
S1 C25 1.809(3) . ?
S1 C26 1.827(3) . ?
S2 C24 1.812(3) . ?
S2 C23 1.816(3) . ?
S3 C22 1.815(3) . ?
S3 C21 1.829(3) . ?
S3 Ag1 2.5447(8) 3_667 ?
C1 C2 1.389(4) . ?
C1 C6 1.399(4) . ?
C1 C26 1.500(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.392(4) . ?
C5 C6 1.391(4) . ?
C7 C8 1.501(5) . ?
C8 C9 1.391(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.385(5) . ?
C10 C11 1.389(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.391(4) . ?
C12 C14 1.510(4) . ?
C15 C16 1.385(4) . ?
C15 C20 1.405(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.381(5) . ?
C18 C19 1.395(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.494(4) . ?
C22 C23 1.516(4) . ?
C24 C25 1.517(4) . ?
C27 C28 1.490(10) . ?
C29 C30 1.443(7) . ?
