#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008729.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_7008729
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            'C22 H27 Ag Cl N O7 S2'
_chemical_formula_weight         624.89
_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                 107.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6319(10)
_cell_length_b                   21.039(2)
_cell_length_c                   11.8585(11)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.00
_cell_volume                     2534.5(4)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16246
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0419
_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)+(0.0497P)²+2.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                4961
_reflns_number_total             6159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506438d.txt
_cod_data_source_block           2a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008729
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
Ag Ag 0.08430(3) 0.938368(12) 0.47202(2) 0.05129(10) Uani 1 1 d . . .
S1 S 0.16998(8) 1.01458(4) 0.34902(7) 0.04617(18) Uani 1 1 d . . .
S2 S -0.12196(8) 0.87602(4) 0.43854(8) 0.05006(19) Uani 1 1 d . . .
O1 O 0.3591(2) 0.88117(11) 0.4771(2) 0.0510(5) Uani 1 1 d . . .
O2 O -0.0313(2) 0.91314(11) 0.2181(2) 0.0509(5) Uani 1 1 d . . .
O3 O 0.1935(2) 0.81956(12) 0.6021(2) 0.0530(6) Uani 1 1 d . . .
N1 N 0.1950(3) 0.97170(15) 0.6620(3) 0.0632(8) Uani 1 1 d . . .
C1 C 0.3815(4) 0.82018(18) 0.5347(3) 0.0541(8) Uani 1 1 d . . .
H1A H 0.4736 0.8101 0.5576 0.065 Uiso 1 1 calc R . .
H1B H 0.3346 0.7877 0.4820 0.065 Uiso 1 1 calc R . .
C2 C 0.3999(3) 0.88706(15) 0.3784(3) 0.0429(6) Uani 1 1 d . . .
C3 C 0.4463(3) 0.83609(17) 0.3265(3) 0.0534(8) Uani 1 1 d . . .
H3 H 0.4545 0.7947 0.3620 0.064 Uiso 1 1 calc R . .
C4 C 0.4803(4) 0.8453(2) 0.2240(3) 0.0606(9) Uani 1 1 d . . .
H4 H 0.5112 0.8102 0.1879 0.073 Uiso 1 1 calc R . .
C5 C 0.4701(4) 0.9042(2) 0.1738(3) 0.0625(10) Uani 1 1 d . . .
H5 H 0.4912 0.9102 0.1012 0.075 Uiso 1 1 calc R . .
C6 C 0.4296(4) 0.95508(19) 0.2275(3) 0.0569(8) Uani 1 1 d . . .
H6 H 0.4266 0.9966 0.1932 0.068 Uiso 1 1 calc R . .
C7 C 0.3928(3) 0.94793(15) 0.3303(3) 0.0444(7) Uani 1 1 d . . .
C8 C 0.3481(3) 1.00428(16) 0.3845(3) 0.0516(7) Uani 1 1 d . . .
H8A H 0.3844 1.0418 0.3600 0.062 Uiso 1 1 calc R . .
H8B H 0.3840 1.0012 0.4687 0.062 Uiso 1 1 calc R . .
C9 C 0.1097(4) 0.9948(2) 0.1941(3) 0.0571(8) Uani 1 1 d . . .
H9A H 0.0341 1.0207 0.1581 0.069 Uiso 1 1 calc R . .
H9B H 0.1764 1.0052 0.1574 0.069 Uiso 1 1 calc R . .
C10 C 0.0723(4) 0.9260(2) 0.1700(3) 0.0592(9) Uani 1 1 d . . .
H10A H 0.0445 0.9181 0.0866 0.071 Uiso 1 1 calc R . .
H10B H 0.1463 0.8991 0.2059 0.071 Uiso 1 1 calc R . .
C11 C -0.0546(4) 0.84796(17) 0.2334(3) 0.0576(9) Uani 1 1 d . . .
H11A H 0.0234 0.8282 0.2833 0.069 Uiso 1 1 calc R . .
H11B H -0.0795 0.8265 0.1586 0.069 Uiso 1 1 calc R . .
C12 C -0.1635(4) 0.84455(18) 0.2892(3) 0.0583(9) Uani 1 1 d . . .
H12A H -0.1897 0.8009 0.2906 0.070 Uiso 1 1 calc R . .
H12B H -0.2379 0.8676 0.2407 0.070 Uiso 1 1 calc R . .
C13 C -0.0738(4) 0.80239(17) 0.5218(3) 0.0559(8) Uani 1 1 d . . .
H13A H -0.1509 0.7772 0.5157 0.067 Uiso 1 1 calc R . .
H13B H -0.0170 0.7785 0.4881 0.067 Uiso 1 1 calc R . .
C14 C -0.0045(3) 0.81508(14) 0.6490(3) 0.0478(7) Uani 1 1 d . . .
C15 C -0.0739(4) 0.82071(16) 0.7309(4) 0.0578(9) Uani 1 1 d . . .
H15 H -0.1682 0.8183 0.7048 0.069 Uiso 1 1 calc R . .
C16 C -0.0096(5) 0.82970(18) 0.8498(4) 0.0654(10) Uani 1 1 d . . .
H16 H -0.0591 0.8349 0.9050 0.078 Uiso 1 1 calc R . .
C17 C 0.1240(5) 0.83112(18) 0.8875(3) 0.0631(10) Uani 1 1 d . . .
H17 H 0.1688 0.8350 0.9703 0.076 Uiso 1 1 calc R . .
C18 C 0.1968(4) 0.82701(17) 0.8079(3) 0.0550(8) Uani 1 1 d . . .
H18 H 0.2912 0.8286 0.8353 0.066 Uiso 1 1 calc R . .
C19 C 0.1325(3) 0.82063(15) 0.6892(3) 0.0472(7) Uani 1 1 d . . .
C20 C 0.3339(3) 0.82362(19) 0.6409(3) 0.0549(8) Uani 1 1 d . . .
H20A H 0.3701 0.7892 0.6937 0.066 Uiso 1 1 calc R . .
H20B H 0.3611 0.8629 0.6820 0.066 Uiso 1 1 calc R . .
C21 C 0.2340(3) 0.97985(16) 0.7596(3) 0.0514(8) Uani 1 1 d . . .
C22 C 0.2832(4) 0.9888(2) 0.8863(3) 0.0627(9) Uani 1 1 d . . .
H22A H 0.2348 0.9622 0.9245 0.075 Uiso 1 1 calc R . .
H22B H 0.2726 1.0325 0.9051 0.075 Uiso 1 1 calc R . .
H22C H 0.3748 0.9777 0.9132 0.075 Uiso 1 1 calc R . .
Cl Cl 0.36825(8) 1.15292(5) 0.09065(8) 0.0560(2) Uani 1 1 d . . .
O4 O 0.3639(4) 1.1848(3) 0.1908(4) 0.141(2) Uani 1 1 d . . .
O5 O 0.2506(4) 1.1222(3) 0.0335(5) 0.148(2) Uani 1 1 d . . .
O6 O 0.4702(4) 1.1097(3) 0.1069(4) 0.1309(17) Uani 1 1 d . . .
O7 O 0.3867(10) 1.1967(3) 0.0129(7) 0.240(4) 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'
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
N1 Ag S2 119.05(9) . . ?
N1 Ag S1 101.76(9) . . ?
S2 Ag S1 134.28(3) . . ?
N1 Ag Ag 73.73(8) . 3_576 ?
S2 Ag Ag 86.64(2) . 3_576 ?
S1 Ag Ag 85.83(2) . 3_576 ?
C9 S1 C8 103.87(17) . . ?
C9 S1 Ag 111.29(13) . . ?
C8 S1 Ag 108.60(12) . . ?
C12 S2 C13 99.59(17) . . ?
C12 S2 Ag 107.29(13) . . ?
C13 S2 Ag 105.55(12) . . ?
C2 O1 C1 115.9(2) . . ?
C10 O2 C11 115.1(3) . . ?
C19 O3 C20 116.0(3) . . ?
C21 N1 Ag 167.2(3) . . ?
O1 C1 C20 107.9(3) . . ?
O1 C2 C7 116.1(3) . . ?
O1 C2 C3 123.4(3) . . ?
C7 C2 C3 120.5(3) . . ?
C4 C3 C2 119.9(3) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C7 121.8(4) . . ?
C6 C7 C2 117.5(3) . . ?
C6 C7 C8 119.9(3) . . ?
C2 C7 C8 122.6(3) . . ?
C7 C8 S1 115.8(2) . . ?
C10 C9 S1 114.1(3) . . ?
O2 C10 C9 107.6(3) . . ?
O2 C11 C12 106.9(3) . . ?
C11 C12 S2 114.6(2) . . ?
C14 C13 S2 111.7(2) . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C13 121.1(3) . . ?
C19 C14 C13 120.9(3) . . ?
C16 C15 C14 121.3(4) . . ?
C17 C16 C15 119.5(3) . . ?
C16 C17 C18 120.9(4) . . ?
C19 C18 C17 119.5(4) . . ?
O3 C19 C18 124.6(3) . . ?
O3 C19 C14 114.7(3) . . ?
C18 C19 C14 120.7(3) . . ?
O3 C20 C1 107.9(3) . . ?
N1 C21 C22 178.6(4) . . ?
O7 Cl O4 107.6(4) . . ?
O7 Cl O6 106.0(5) . . ?
O4 Cl O6 115.1(3) . . ?
O7 Cl O5 105.8(5) . . ?
O4 Cl O5 113.1(3) . . ?
O6 Cl O5 108.5(3) . . ?
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 N1 2.321(3) . ?
Ag S2 2.4847(9) . ?
Ag S1 2.5124(9) . ?
Ag Ag 3.3288(6) 3_576 ?
S1 C9 1.806(4) . ?
S1 C8 1.827(3) . ?
S2 C12 1.819(4) . ?
S2 C13 1.827(4) . ?
O1 C2 1.368(4) . ?
O1 C1 1.440(4) . ?
O2 C10 1.407(4) . ?
O2 C11 1.415(4) . ?
O3 C19 1.373(4) . ?
O3 C20 1.429(4) . ?
N1 C21 1.122(4) . ?
C1 C20 1.491(5) . ?
C2 C7 1.395(4) . ?
C2 C3 1.397(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.366(6) . ?
C5 C6 1.377(6) . ?
C6 C7 1.394(5) . ?
C7 C8 1.492(5) . ?
C9 C10 1.508(6) . ?
C11 C12 1.495(5) . ?
C13 C14 1.495(5) . ?
C14 C15 1.387(5) . ?
C14 C19 1.397(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.358(6) . ?
C17 C18 1.388(5) . ?
C18 C19 1.377(5) . ?
C21 C22 1.450(5) . ?
Cl O7 1.358(6) . ?
Cl O4 1.376(3) . ?
Cl O6 1.384(4) . ?
Cl O5 1.394(4) . ?
