#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208741.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_7208741
loop_
_publ_author_name
'Park, Sunhong'
'Lee, Seul-Gi'
'Jung, Jong Hwa'
'Ikeda, Mari'
'Habata, Yoichi'
'Lee, Shim Sun'
_publ_section_title
;
 Macrocycles incorporating isomeric arms: synthesis and crystal structures
 of ligands and their mono-, di- and polynuclear supramolecular complexes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6515
_journal_paper_doi               10.1039/c2ce25708d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C20 H25 Ag Cl N3 O4 S2'
_chemical_formula_weight         578.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4295(7)
_cell_length_b                   17.0270(9)
_cell_length_c                   20.1592(11)
_cell_measurement_reflns_used    6861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.18
_cell_volume                     4609.7(4)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27966
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0631
_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)+(0.0207P)²+16.6751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                5085
_reflns_number_total             5590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25708d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7208741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Ag1 Ag 0.86697(3) 0.161483(19) 0.458380(16) 0.02746(10) Uani 1 1 d .
Cl1 Cl 0.77547(8) 0.26766(7) 0.63309(5) 0.0294(2) Uani 1 1 d .
O1 O 0.6895(3) 0.2464(3) 0.5946(2) 0.0502(10) Uani 1 1 d .
O2 O 0.7991(3) 0.2043(3) 0.67777(19) 0.0544(11) Uani 1 1 d .
O3 O 0.8579(3) 0.2784(3) 0.5889(2) 0.0642(13) Uani 1 1 d .
O4 O 0.7547(3) 0.3375(3) 0.6697(2) 0.0653(13) Uani 1 1 d .
S1 S 0.69636(8) 0.09522(6) 0.41088(6) 0.0261(2) Uani 1 1 d .
S2 S 0.94238(9) 0.29729(6) 0.43329(6) 0.0284(2) Uani 1 1 d .
N1 N 0.9127(2) 0.14150(18) 0.34168(16) 0.0168(6) Uani 1 1 d .
N2 N 1.1054(2) -0.0684(2) 0.46417(17) 0.0213(7) Uani 1 1 d .
N3 N 1.4964(4) -0.0135(3) 0.3231(2) 0.0441(11) Uani 1 1 d .
C1 C 0.6979(3) 0.2830(3) 0.4282(2) 0.0281(9) Uani 1 1 d .
H1B H 0.7096 0.2657 0.4723 0.034 Uiso 1 1 calc R
C2 C 0.6273(3) 0.2446(3) 0.3893(2) 0.0287(10) Uani 1 1 d .
C3 C 0.5921(3) 0.1651(3) 0.4114(3) 0.0337(10) Uani 1 1 d .
H3B H 0.5389 0.1463 0.3814 0.040 Uiso 1 1 calc R
H3C H 0.5641 0.1688 0.4568 0.040 Uiso 1 1 calc R
C4 C 0.7324(3) 0.0987(2) 0.3240(2) 0.0220(8) Uani 1 1 d .
H4B H 0.6933 0.0591 0.2992 0.026 Uiso 1 1 calc R
H4C H 0.7154 0.1511 0.3059 0.026 Uiso 1 1 calc R
C5 C 0.8436(3) 0.0833(2) 0.3126(2) 0.0217(8) Uani 1 1 d .
H5A H 0.8600 0.0310 0.3311 0.026 Uiso 1 1 calc R
H5B H 0.8557 0.0809 0.2642 0.026 Uiso 1 1 calc R
C6 C 1.0166(3) 0.1150(2) 0.3284(2) 0.0209(8) Uani 1 1 d .
H6A H 1.0624 0.1602 0.3333 0.025 Uiso 1 1 calc R
H6B H 1.0213 0.0961 0.2820 0.025 Uiso 1 1 calc R
C7 C 1.0489(3) 0.0499(2) 0.3749(2) 0.0191(8) Uani 1 1 d .
C8 C 1.0397(3) -0.0288(2) 0.3587(2) 0.0230(8) Uani 1 1 d .
H8A H 1.0146 -0.0438 0.3165 0.028 Uiso 1 1 calc R
C9 C 1.0675(3) -0.0855(2) 0.4046(2) 0.0219(8) Uani 1 1 d .
H9A H 1.0591 -0.1392 0.3931 0.026 Uiso 1 1 calc R
C10 C 1.1162(3) 0.0085(3) 0.4792(2) 0.0227(8) Uani 1 1 d .
H10A H 1.1441 0.0219 0.5210 0.027 Uiso 1 1 calc R
C11 C 1.0890(3) 0.0684(2) 0.4369(2) 0.0219(8) Uani 1 1 d .
H11A H 1.0974 0.1216 0.4498 0.026 Uiso 1 1 calc R
C12 C 0.8974(3) 0.2199(2) 0.3121(2) 0.0193(8) Uani 1 1 d .
H12A H 0.8257 0.2332 0.3151 0.023 Uiso 1 1 calc R
H12B H 0.9149 0.2173 0.2645 0.023 Uiso 1 1 calc R
C13 C 0.9574(3) 0.2858(2) 0.3443(2) 0.0240(9) Uani 1 1 d .
H13A H 0.9386 0.3359 0.3227 0.029 Uiso 1 1 calc R
H13B H 1.0288 0.2766 0.3349 0.029 Uiso 1 1 calc R
C14 C 0.8440(4) 0.3718(3) 0.4395(2) 0.0328(10) Uani 1 1 d .
H14A H 0.8278 0.3808 0.4868 0.039 Uiso 1 1 calc R
H14B H 0.8684 0.4219 0.4206 0.039 Uiso 1 1 calc R
C15 C 0.7517(4) 0.3467(3) 0.4032(2) 0.0283(9) Uani 1 1 d .
C16 C 0.7275(4) 0.3762(3) 0.3410(2) 0.0322(10) Uani 1 1 d .
H16A H 0.7631 0.4198 0.3236 0.039 Uiso 1 1 calc R
C17 C 0.6519(4) 0.3424(3) 0.3043(2) 0.0368(12) Uani 1 1 d .
H17A H 0.6327 0.3649 0.2631 0.044 Uiso 1 1 calc R
C18 C 0.6036(3) 0.2752(3) 0.3276(2) 0.0335(11) Uani 1 1 d .
H18A H 0.5543 0.2504 0.3011 0.040 Uiso 1 1 calc R
C19 C 1.4264(4) -0.0209(3) 0.3525(3) 0.0347(11) Uani 1 1 d .
C20 C 1.3341(5) -0.0317(4) 0.3897(4) 0.070(2) Uani 1 1 d .
H20A H 1.2887 -0.0630 0.3642 0.085 Uiso 1 1 calc R
H20B H 1.3046 0.0186 0.3985 0.085 Uiso 1 1 calc R
H20C H 1.3483 -0.0577 0.4309 0.085 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'
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
N2 Ag1 N1 121.66(11) 5_756 .
N2 Ag1 S2 134.62(9) 5_756 .
N1 Ag1 S2 80.67(8) . .
N2 Ag1 S1 95.19(9) 5_756 .
N1 Ag1 S1 79.43(8) . .
S2 Ag1 S1 129.27(4) . .
O4 Cl1 O3 111.4(3) . .
O4 Cl1 O1 109.4(3) . .
O3 Cl1 O1 108.5(3) . .
O4 Cl1 O2 110.1(3) . .
O3 Cl1 O2 108.3(3) . .
O1 Cl1 O2 109.0(3) . .
C4 S1 C3 100.8(2) . .
C4 S1 Ag1 95.80(13) . .
C3 S1 Ag1 111.72(16) . .
C13 S2 C14 102.8(2) . .
C13 S2 Ag1 98.13(13) . .
C14 S2 Ag1 108.91(17) . .
C12 N1 C5 111.0(3) . .
C12 N1 C6 109.4(3) . .
C5 N1 C6 108.2(3) . .
C12 N1 Ag1 103.1(2) . .
C5 N1 Ag1 108.4(2) . .
C6 N1 Ag1 116.7(2) . .
C9 N2 C10 117.0(4) . .
C9 N2 Ag1 122.1(3) . 5_756
C10 N2 Ag1 120.5(3) . 5_756
C2 C1 C15 120.9(4) . .
C18 C2 C1 119.0(5) . .
C18 C2 C3 122.2(5) . .
C1 C2 C3 118.1(4) . .
C2 C3 S1 110.0(3) . .
C5 C4 S1 113.4(3) . .
N1 C5 C4 115.9(3) . .
N1 C6 C7 112.2(3) . .
C8 C7 C11 117.6(4) . .
C8 C7 C6 122.4(4) . .
C11 C7 C6 120.0(4) . .
C7 C8 C9 119.5(4) . .
N2 C9 C8 123.3(4) . .
N2 C10 C11 123.4(4) . .
C10 C11 C7 119.3(4) . .
N1 C12 C13 114.8(3) . .
C12 C13 S2 116.1(3) . .
C15 C14 S2 111.4(3) . .
C16 C15 C1 119.0(4) . .
C16 C15 C14 122.0(4) . .
C1 C15 C14 118.2(4) . .
C17 C16 C15 120.3(5) . .
C16 C17 C18 120.1(4) . .
C2 C18 C17 120.3(5) . .
N3 C19 C20 178.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.255(3) 5_756
Ag1 N1 2.455(3) .
Ag1 S2 2.5745(12) .
Ag1 S1 2.7275(12) .
Cl1 O4 1.426(4) .
Cl1 O3 1.433(4) .
Cl1 O1 1.438(4) .
Cl1 O2 1.441(4) .
S1 C4 1.818(4) .
S1 C3 1.838(5) .
S2 C13 1.817(4) .
S2 C14 1.835(5) .
N1 C12 1.476(5) .
N1 C5 1.479(5) .
N1 C6 1.491(5) .
N2 C9 1.336(5) .
N2 C10 1.352(5) .
N2 Ag1 2.255(3) 5_756
N3 C19 1.118(7) .
C1 C2 1.394(6) .
C1 C15 1.397(7) .
C2 C18 1.386(7) .
C2 C3 1.501(7) .
C4 C5 1.534(5) .
C6 C7 1.515(5) .
C7 C8 1.385(6) .
C7 C11 1.396(6) .
C8 C9 1.389(6) .
C10 C11 1.378(6) .
C12 C13 1.527(5) .
C14 C15 1.501(7) .
C15 C16 1.390(6) .
C16 C17 1.382(7) .
C17 C18 1.396(7) .
C19 C20 1.460(8) .
