#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/52/1505272.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_1505272
loop_
_publ_author_name
'Lee, Jai Young'
'Kwon, Jongchul'
'Park, Chul Soon'
'Lee, Ji-Eun'
'Sim, Wonbo'
'Kim, Jong Seung'
'Seo, Joobeom'
'Yoon, Il'
'Jung, Jong Hwa'
'Lee, Shim Sung'
_publ_section_title
;
 Calix[4]thiacrowns as ditopic hosts for homo- and heterobinuclear
 accommodation: first report of a chopsticks-type pi-coordination.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              493
_journal_page_last               496
_journal_paper_doi               10.1021/ol062863o
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C27 H37 Ag F6 N O5 P S2'
_chemical_formula_weight         772.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.0260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4451(10)
_cell_length_b                   17.1416(10)
_cell_length_c                   21.7675(12)
_cell_measurement_reflns_used    9045
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.38
_cell_volume                     6102.3(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      173(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19362
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+9.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                5549
_reflns_number_total             7168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062863osi20061124_085552.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505272
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'
'-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
Ag1 Ag 0.204117(14) -0.001748(14) 0.658291(11) 0.04405(8) Uani 1 1 d .
S1 S 0.13341(4) 0.06203(3) 0.56522(3) 0.02554(13) Uani 1 1 d .
S2 S 0.25302(4) -0.13679(4) 0.68730(3) 0.03135(14) Uani 1 1 d .
O1 O -0.00777(10) 0.08185(9) 0.64916(7) 0.0247(3) Uani 1 1 d .
O2 O 0.30132(11) 0.14568(12) 0.62518(8) 0.0373(4) Uani 1 1 d .
O3 O 0.36916(13) 0.00142(12) 0.66048(10) 0.0462(5) Uani 1 1 d .
O4 O 0.13215(10) -0.12347(9) 0.78381(7) 0.0255(3) Uani 1 1 d .
O5 O 0.22479(14) -0.09580(13) 0.52744(11) 0.0523(6) Uani 1 1 d .
N1 N 0.30486(15) -0.14019(13) 0.45589(10) 0.0378(5) Uani 1 1 d .
C1 C 0.0000 0.18560(19) 0.7500 0.0273(7) Uani 1 2 d S
H1A H -0.0117 0.2197 0.7847 0.033 Uiso 0.50 1 calc PR
H1B H 0.0117 0.2197 0.7153 0.033 Uiso 0.50 1 calc PR
C2 C -0.07572(15) 0.13801(13) 0.72996(10) 0.0242(5) Uani 1 1 d .
C3 C -0.14638(16) 0.14503(14) 0.75966(10) 0.0287(5) Uani 1 1 d .
H3A H -0.1468 0.1800 0.7935 0.034 Uiso 1 1 calc R
C4 C -0.21586(16) 0.10237(15) 0.74099(11) 0.0304(5) Uani 1 1 d .
H4A H -0.2641 0.1095 0.7608 0.036 Uiso 1 1 calc R
C5 C -0.21470(15) 0.04889(14) 0.69299(11) 0.0286(5) Uani 1 1 d .
H5A H -0.2622 0.0189 0.6806 0.034 Uiso 1 1 calc R
C6 C -0.14487(15) 0.03879(14) 0.66283(10) 0.0244(5) Uani 1 1 d .
C7 C -0.07727(14) 0.08583(13) 0.68034(10) 0.0227(5) Uani 1 1 d .
C8 C -0.14377(15) -0.02301(14) 0.61274(11) 0.0268(5) Uani 1 1 d .
H8A H -0.1967 -0.0510 0.6088 0.032 Uiso 1 1 calc R
H8B H -0.1383 0.0031 0.5728 0.032 Uiso 1 1 calc R
C9 C -0.07526(15) -0.08183(14) 0.62512(10) 0.0252(5) Uani 1 1 d .
C10 C -0.01399(15) -0.08877(15) 0.58588(10) 0.0280(5) Uani 1 1 d .
H10A H -0.0156 -0.0566 0.5502 0.034 Uiso 1 1 calc R
C11 C 0.04921(16) -0.14165(15) 0.59798(11) 0.0314(5) Uani 1 1 d .
H11A H 0.0902 -0.1462 0.5705 0.038 Uiso 1 1 calc R
C12 C 0.05245(16) -0.18801(15) 0.65039(11) 0.0296(5) Uani 1 1 d .
H12A H 0.0960 -0.2242 0.6585 0.036 Uiso 1 1 calc R
C13 C -0.00672(15) -0.18249(14) 0.69122(10) 0.0266(5) Uani 1 1 d .
C14 C -0.07094(15) -0.13014(14) 0.67717(10) 0.0246(5) Uani 1 1 d .
C15 C 0.0000 -0.2309(2) 0.7500 0.0301(7) Uani 1 2 d S
H15A H -0.0487 -0.2650 0.7493 0.045 Uiso 0.50 1 calc PR
H15B H 0.0487 -0.2650 0.7507 0.045 Uiso 0.50 1 calc PR
C16 C -0.01512(16) 0.12411(16) 0.59174(11) 0.0306(5) Uani 1 1 d .
H16A H -0.0482 0.1718 0.5955 0.037 Uiso 1 1 calc R
H16B H -0.0429 0.0913 0.5585 0.037 Uiso 1 1 calc R
C17 C 0.06876(16) 0.14590(14) 0.57608(11) 0.0289(5) Uani 1 1 d .
H17A H 0.0957 0.1788 0.6097 0.035 Uiso 1 1 calc R
H17B H 0.0634 0.1774 0.5378 0.035 Uiso 1 1 calc R
C18 C 0.21488(16) 0.11172(16) 0.53024(11) 0.0317(6) Uani 1 1 d .
H18A H 0.2556 0.0724 0.5204 0.038 Uiso 1 1 calc R
H18B H 0.1914 0.1353 0.4908 0.038 Uiso 1 1 calc R
C19 C 0.25889(17) 0.17507(16) 0.56948(12) 0.0356(6) Uani 1 1 d .
H19A H 0.2985 0.2014 0.5451 0.043 Uiso 1 1 calc R
H19B H 0.2185 0.2145 0.5799 0.043 Uiso 1 1 calc R
C20 C 0.38436(18) 0.12637(19) 0.61867(13) 0.0426(7) Uani 1 1 d .
H20A H 0.4182 0.1743 0.6216 0.051 Uiso 1 1 calc R
H20B H 0.3882 0.1025 0.5777 0.051 Uiso 1 1 calc R
C21 C 0.41541(18) 0.07051(19) 0.66826(14) 0.0451(7) Uani 1 1 d .
H21A H 0.4739 0.0591 0.6654 0.054 Uiso 1 1 calc R
H21B H 0.4099 0.0934 0.7094 0.054 Uiso 1 1 calc R
C22 C 0.40478(17) -0.06330(18) 0.69422(13) 0.0396(6) Uani 1 1 d .
H22A H 0.4004 -0.0565 0.7389 0.048 Uiso 1 1 calc R
H22B H 0.4633 -0.0681 0.6879 0.048 Uiso 1 1 calc R
C23 C 0.35893(17) -0.13450(18) 0.67059(13) 0.0385(6) Uani 1 1 d .
H23A H 0.3873 -0.1812 0.6891 0.046 Uiso 1 1 calc R
H23B H 0.3603 -0.1375 0.6253 0.046 Uiso 1 1 calc R
C24 C 0.27114(16) -0.15013(16) 0.77038(11) 0.0327(6) Uani 1 1 d .
H24A H 0.3165 -0.1876 0.7799 0.039 Uiso 1 1 calc R
H24B H 0.2877 -0.0997 0.7901 0.039 Uiso 1 1 calc R
C25 C 0.19593(16) -0.18000(15) 0.79666(12) 0.0344(6) Uani 1 1 d .
H25A H 0.1791 -0.2307 0.7775 0.041 Uiso 1 1 calc R
H25B H 0.2074 -0.1877 0.8418 0.041 Uiso 1 1 calc R
C26 C 0.28768(19) -0.09501(16) 0.50280(13) 0.0394(6) Uani 1 1 d .
H26A H 0.3285 -0.0588 0.5184 0.047 Uiso 1 1 calc R
C27 C 0.3828(2) -0.1342(2) 0.43032(15) 0.0487(8) Uani 1 1 d .
H27A H 0.4161 -0.0935 0.4522 0.073 Uiso 1 1 calc R
H27B H 0.3733 -0.1210 0.3864 0.073 Uiso 1 1 calc R
H27C H 0.4116 -0.1843 0.4352 0.073 Uiso 1 1 calc R
C28 C 0.2471(2) -0.19793(17) 0.42943(14) 0.0472(7) Uani 1 1 d .
H28A H 0.1976 -0.1962 0.4509 0.071 Uiso 1 1 calc R
H28B H 0.2718 -0.2499 0.4341 0.071 Uiso 1 1 calc R
H28C H 0.2328 -0.1867 0.3855 0.071 Uiso 1 1 calc R
P1 P 0.42404(4) 0.11654(4) 0.42174(3) 0.03290(15) Uani 1 1 d .
F1 F 0.33204(13) 0.14672(15) 0.41259(10) 0.0757(7) Uani 1 1 d .
F2 F 0.44624(15) 0.17575(11) 0.36954(8) 0.0669(6) Uani 1 1 d .
F3 F 0.44374(14) 0.18040(11) 0.47396(8) 0.0625(5) Uani 1 1 d .
F4 F 0.40114(14) 0.05726(11) 0.47316(9) 0.0655(6) Uani 1 1 d .
F5 F 0.40253(12) 0.05255(10) 0.36903(8) 0.0513(4) Uani 1 1 d .
F6 F 0.51474(12) 0.08489(14) 0.43018(9) 0.0684(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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
S1 Ag1 S2 136.24(2) . .
C17 S1 C18 98.66(12) . .
C17 S1 Ag1 118.20(8) . .
C18 S1 Ag1 104.20(9) . .
C24 S2 C23 98.14(12) . .
C24 S2 Ag1 112.42(9) . .
C23 S2 Ag1 102.61(10) . .
C7 O1 C16 113.63(17) . .
C19 O2 C20 112.7(2) . .
C21 O3 C22 113.9(2) . .
C14 O4 C25 112.80(17) 2_556 .
C26 N1 C28 121.2(3) . .
C26 N1 C27 121.2(3) . .
C28 N1 C27 117.6(2) . .
C2 C1 C2 114.8(3) . 2_556
C3 C2 C7 117.7(2) . .
C3 C2 C1 121.4(2) . .
C7 C2 C1 120.9(2) . .
C4 C3 C2 121.5(2) . .
C3 C4 C5 119.6(2) . .
C4 C5 C6 120.9(2) . .
C5 C6 C7 118.2(2) . .
C5 C6 C8 119.8(2) . .
C7 C6 C8 122.0(2) . .
O1 C7 C6 120.7(2) . .
O1 C7 C2 117.3(2) . .
C6 C7 C2 122.0(2) . .
C9 C8 C6 113.61(19) . .
C10 C9 C14 117.9(2) . .
C10 C9 C8 121.3(2) . .
C14 C9 C8 120.8(2) . .
C11 C10 C9 121.1(2) . .
C10 C11 C12 119.7(2) . .
C11 C12 C13 121.2(2) . .
C12 C13 C14 118.0(2) . .
C12 C13 C15 120.5(2) . .
C14 C13 C15 121.5(2) . .
O4 C14 C13 120.0(2) 2_556 .
O4 C14 C9 117.9(2) 2_556 .
C13 C14 C9 122.1(2) . .
C13 C15 C13 113.8(3) 2_556 .
O1 C16 C17 109.08(19) . .
C16 C17 S1 113.35(18) . .
C19 C18 S1 115.33(18) . .
O2 C19 C18 112.8(2) . .
O2 C20 C21 109.6(2) . .
O3 C21 C20 108.3(2) . .
O3 C22 C23 107.0(2) . .
C22 C23 S2 114.06(19) . .
C25 C24 S2 111.44(18) . .
O4 C25 C24 108.0(2) . .
O5 C26 N1 126.1(3) . .
F6 P1 F4 89.38(12) . .
F6 P1 F3 91.97(12) . .
F4 P1 F3 88.98(11) . .
F6 P1 F1 178.79(14) . .
F4 P1 F1 90.20(13) . .
F3 P1 F1 89.16(12) . .
F6 P1 F2 91.00(12) . .
F4 P1 F2 179.35(13) . .
F3 P1 F2 91.53(11) . .
F1 P1 F2 89.40(13) . .
F6 P1 F5 89.02(11) . .
F4 P1 F5 90.91(11) . .
F3 P1 F5 179.00(12) . .
F1 P1 F5 89.85(11) . .
F2 P1 F5 88.57(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.4813(6) .
Ag1 S2 2.5095(7) .
S1 C17 1.818(2) .
S1 C18 1.820(3) .
S2 C24 1.816(2) .
S2 C23 1.817(3) .
O1 C7 1.391(3) .
O1 C16 1.439(3) .
O2 C19 1.426(3) .
O2 C20 1.427(3) .
O3 C21 1.408(3) .
O3 C22 1.422(3) .
O4 C14 1.388(3) 2_556
O4 C25 1.434(3) .
O5 C26 1.214(4) .
N1 C26 1.335(4) .
N1 C28 1.449(4) .
N1 C27 1.454(4) .
C1 C2 1.514(3) .
C1 C2 1.514(3) 2_556
C2 C3 1.393(3) .
C2 C7 1.401(3) .
C3 C4 1.381(4) .
C4 C5 1.392(4) .
C5 C6 1.392(3) .
C6 C7 1.394(3) .
C6 C8 1.522(3) .
C8 C9 1.515(3) .
C9 C10 1.393(3) .
C9 C14 1.399(3) .
C10 C11 1.383(4) .
C11 C12 1.387(4) .
C12 C13 1.388(4) .
C13 C14 1.395(3) .
C13 C15 1.519(3) .
C14 O4 1.388(3) 2_556
C15 C13 1.519(3) 2_556
C16 C17 1.502(4) .
C18 C19 1.517(4) .
C20 C21 1.492(4) .
C22 C23 1.497(4) .
C24 C25 1.506(4) .
P1 F6 1.580(2) .
P1 F4 1.5860(19) .
P1 F3 1.5868(19) .
P1 F1 1.592(2) .
P1 F2 1.5942(19) .
P1 F5 1.5999(18) .
