#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008728.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_7008728
loop_
_publ_author_name
'Yoon, Il'
'Seo, Joobeom'
'Lee, Ji-Eun'
'Song, Mi Ryoung'
'Lee, So Young'
'Choi, Kyu Seong'
'Jung, Ok-Sang'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Donor effect on supramolecular structures of silver(I) perchlorate
 complexes of macrocycles with O2S2X (X=S, O and NH) donor sets.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2352
_journal_page_last               2354
_journal_paper_doi               10.1039/b506438d
_journal_year                    2005
_chemical_formula_sum            'C40 H48 Ag Cl O8 S6'
_chemical_formula_weight         992.46
_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           SHELXTL
_cell_angle_alpha                116.7000(10)
_cell_angle_beta                 95.460(2)
_cell_angle_gamma                106.721(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9985(7)
_cell_length_b                   11.6633(9)
_cell_length_c                   12.3578(9)
_cell_measurement_reflns_used    4933
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.02
_cell_volume                     1070.84(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7054
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0426
_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)+(0.0452P)²+0.6307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                3840
_reflns_number_total             4933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506438d.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1070.83(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008728
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
Ag Ag 0.5000 0.5000 0.5000 0.07097(14) Uani 1 2 d S . .
S1 S 0.19011(8) 0.39499(7) 0.36132(6) 0.04745(16) Uani 1 1 d . . .
S2 S 0.42230(9) 0.73917(7) 0.56042(7) 0.05649(19) Uani 1 1 d . . .
S3 S 0.39199(9) 0.54930(8) 0.71530(7) 0.05309(18) Uani 1 1 d . . .
O1 O 0.0714(2) 0.0584(2) 0.25980(18) 0.0553(5) Uani 1 1 d . . .
O2 O 0.1939(3) 0.1272(2) 0.50653(19) 0.0571(5) Uani 1 1 d . . .
C1 C 0.0268(4) -0.0376(3) 0.3030(3) 0.0635(8) Uani 1 1 d . . .
H1A H -0.0021 -0.1300 0.2346 0.076 Uiso 1 1 calc R . .
H1B H -0.0643 -0.0316 0.3367 0.076 Uiso 1 1 calc R . .
C2 C -0.0431(3) 0.0501(3) 0.1732(2) 0.0479(6) Uani 1 1 d . . .
C3 C -0.1971(3) -0.0513(3) 0.1183(3) 0.0562(7) Uani 1 1 d . . .
H3 H -0.2291 -0.1219 0.1407 0.067 Uiso 1 1 calc R . .
C4 C -0.3038(4) -0.0495(3) 0.0316(3) 0.0647(8) Uani 1 1 d . . .
H4 H -0.4102 -0.1192 -0.0063 0.078 Uiso 1 1 calc R . .
C5 C -0.2588(4) 0.0510(4) -0.0009(3) 0.0670(9) Uani 1 1 d . . .
H5 H -0.3341 0.0517 -0.0609 0.080 Uiso 1 1 calc R . .
C6 C -0.1046(4) 0.1517(3) 0.0525(3) 0.0582(7) Uani 1 1 d . . .
H6 H -0.0731 0.2207 0.0280 0.070 Uiso 1 1 calc R . .
C7 C 0.0043(3) 0.1530(3) 0.1412(2) 0.0480(6) Uani 1 1 d . . .
C8 C 0.1714(3) 0.2605(3) 0.2024(3) 0.0529(6) Uani 1 1 d . . .
H8A H 0.1994 0.3024 0.1521 0.063 Uiso 1 1 calc R . .
H8B H 0.2457 0.2167 0.2064 0.063 Uiso 1 1 calc R . .
C9 C 0.2059(5) 0.5346(3) 0.3279(3) 0.0722(9) Uani 1 1 d . . .
H9A H 0.2916 0.5451 0.2882 0.087 Uiso 1 1 calc R . .
H9B H 0.1079 0.5093 0.2696 0.087 Uiso 1 1 calc R . .
C10 C 0.2361(5) 0.6682(3) 0.4402(4) 0.0773(11) Uani 1 1 d . . .
H10A H 0.1479 0.6576 0.4775 0.093 Uiso 1 1 calc R . .
H10B H 0.2369 0.7343 0.4140 0.093 Uiso 1 1 calc R . .
C11 C 0.3430(4) 0.7615(3) 0.6946(3) 0.0667(8) Uani 1 1 d . . .
H11A H 0.4305 0.8208 0.7690 0.080 Uiso 1 1 calc R . .
H11B H 0.2702 0.8085 0.6984 0.080 Uiso 1 1 calc R . .
C12 C 0.2561(4) 0.6310(3) 0.6971(3) 0.0595(7) Uani 1 1 d . . .
H12A H 0.1730 0.5677 0.6204 0.071 Uiso 1 1 calc R . .
H12B H 0.2063 0.6533 0.7653 0.071 Uiso 1 1 calc R . .
C13 C 0.2476(4) 0.3915(3) 0.6952(3) 0.0569(7) Uani 1 1 d . . .
H13A H 0.1874 0.4132 0.7568 0.068 Uiso 1 1 calc R . .
H13B H 0.1737 0.3403 0.6134 0.068 Uiso 1 1 calc R . .
C14 C 0.3373(3) 0.3062(3) 0.7100(3) 0.0519(6) Uani 1 1 d . . .
C15 C 0.4482(4) 0.3570(4) 0.8214(3) 0.0675(8) Uani 1 1 d . . .
H15 H 0.4656 0.4467 0.8901 0.081 Uiso 1 1 calc R . .
C16 C 0.5354(4) 0.2822(4) 0.8372(4) 0.0745(10) Uani 1 1 d . . .
H16 H 0.6124 0.3197 0.9152 0.089 Uiso 1 1 calc R . .
C17 C 0.5091(4) 0.1541(4) 0.7392(4) 0.0728(10) Uani 1 1 d . . .
H17 H 0.5684 0.1014 0.7490 0.087 Uiso 1 1 calc R . .
C18 C 0.3986(4) 0.0994(4) 0.6266(3) 0.0631(8) Uani 1 1 d . . .
H18 H 0.3822 0.0096 0.5585 0.076 Uiso 1 1 calc R . .
C19 C 0.3112(3) 0.1749(3) 0.6121(3) 0.0508(6) Uani 1 1 d . . .
C20 C 0.1662(4) -0.0042(3) 0.4021(3) 0.0628(8) Uani 1 1 d . . .
H20A H 0.1432 -0.0732 0.4268 0.075 Uiso 1 1 calc R . .
H20B H 0.2599 -0.0021 0.3707 0.075 Uiso 1 1 calc R . .
Cl Cl 0.0166(3) 0.4550(2) -0.0309(2) 0.0817(5) Uani 0.50 1 d P . .
O3 O -0.0802(7) 0.4488(5) 0.0554(4) 0.1564(17) Uani 1 1 d . . .
O4 O -0.0848(8) 0.3429(7) -0.1451(6) 0.109(2) Uani 0.50 1 d P . .
O5 O 0.1423(7) 0.4195(7) 0.0043(7) 0.111(2) Uani 0.50 1 d P . .
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'
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'
Cl Cl 0.1484 0.1585 '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
S1 Ag S1 180.0 2_666 . ?
S1 Ag S3 90.15(2) 2_666 . ?
S1 Ag S3 89.85(2) . . ?
S1 Ag S3 89.85(2) 2_666 2_666 ?
S1 Ag S3 90.15(2) . 2_666 ?
S3 Ag S3 180.0 . 2_666 ?
S1 Ag S2 76.00(2) 2_666 2_666 ?
S1 Ag S2 104.00(2) . 2_666 ?
S3 Ag S2 103.65(2) . 2_666 ?
S3 Ag S2 76.35(2) 2_666 2_666 ?
S1 Ag S2 104.00(2) 2_666 . ?
S1 Ag S2 76.00(2) . . ?
S3 Ag S2 76.35(2) . . ?
S3 Ag S2 103.65(2) 2_666 . ?
S2 Ag S2 180.0 2_666 . ?
C9 S1 C8 97.90(15) . . ?
C9 S1 Ag 97.08(12) . . ?
C8 S1 Ag 108.65(10) . . ?
C11 S2 C10 100.03(19) . . ?
C11 S2 Ag 102.10(10) . . ?
C10 S2 Ag 102.08(10) . . ?
C12 S3 C13 99.44(14) . . ?
C12 S3 Ag 99.28(10) . . ?
C13 S3 Ag 110.99(11) . . ?
C2 O1 C1 117.6(2) . . ?
C19 O2 C20 118.0(2) . . ?
O1 C1 C20 108.4(3) . . ?
O1 C2 C3 124.5(3) . . ?
O1 C2 C7 114.9(2) . . ?
C3 C2 C7 120.6(3) . . ?
C4 C3 C2 119.6(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C7 120.2(3) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 122.2(3) . . ?
C2 C7 C8 119.0(3) . . ?
C7 C8 S1 112.05(19) . . ?
C10 C9 S1 113.6(3) . . ?
C9 C10 S2 116.0(3) . . ?
C12 C11 S2 116.3(2) . . ?
C11 C12 S3 111.5(2) . . ?
C14 C13 S3 108.6(2) . . ?
C15 C14 C19 118.3(3) . . ?
C15 C14 C13 120.6(3) . . ?
C19 C14 C13 121.0(3) . . ?
C14 C15 C16 122.0(3) . . ?
C17 C16 C15 118.6(3) . . ?
C16 C17 C18 121.1(3) . . ?
C17 C18 C19 119.8(3) . . ?
O2 C19 C14 115.7(3) . . ?
O2 C19 C18 124.2(3) . . ?
C14 C19 C18 120.1(3) . . ?
O2 C20 C1 108.1(3) . . ?
Cl Cl O3 73.7(3) 2_565 2_565 ?
Cl Cl O4 123.6(4) 2_565 . ?
O3 Cl O4 105.1(4) 2_565 . ?
Cl Cl O5 126.7(4) 2_565 . ?
O3 Cl O5 106.5(4) 2_565 . ?
O4 Cl O5 108.0(4) . . ?
Cl Cl O3 58.0(3) 2_565 . ?
O3 Cl O3 131.7(3) 2_565 . ?
O4 Cl O3 101.6(4) . . ?
O5 Cl O3 102.4(4) . . ?
Cl O3 Cl 48.3(3) 2_565 . ?
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
Ag S1 2.7299(7) 2_666 ?
Ag S1 2.7299(7) . ?
Ag S3 2.7917(8) . ?
Ag S3 2.7917(8) 2_666 ?
Ag S2 2.8596(8) 2_666 ?
Ag S2 2.8596(8) . ?
S1 C9 1.823(3) . ?
S1 C8 1.834(3) . ?
S2 C11 1.808(4) . ?
S2 C10 1.823(3) . ?
S3 C12 1.807(3) . ?
S3 C13 1.814(3) . ?
O1 C2 1.363(3) . ?
O1 C1 1.420(4) . ?
O2 C19 1.368(3) . ?
O2 C20 1.420(4) . ?
C1 C20 1.491(5) . ?
C2 C3 1.391(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.371(5) . ?
C5 C6 1.390(5) . ?
C6 C7 1.391(4) . ?
C7 C8 1.500(4) . ?
C9 C10 1.473(5) . ?
C11 C12 1.513(4) . ?
C13 C14 1.507(4) . ?
C14 C15 1.381(4) . ?
C14 C19 1.392(4) . ?
C15 C16 1.389(5) . ?
C16 C17 1.367(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.394(4) . ?
Cl Cl 1.131(4) 2_565 ?
Cl O3 1.284(5) 2_565 ?
Cl O4 1.394(7) . ?
Cl O5 1.405(6) . ?
Cl O3 1.453(6) . ?
O3 Cl 1.284(5) 2_565 ?
