#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051797.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_7051797
loop_
_publ_author_name
'Kim, Hyun Jee'
'Yoon, Il'
'Lee, So Young'
'Choi, Kyu Seong'
'Lee, Shim Sung'
_publ_section_title
;
 Exo-coordinated discrete and continuous supramolecular silver(i)
 complexes with thiaoxa-macrocycles
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              258
_journal_paper_doi               10.1039/b710581a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C21 H26 Ag N O6 S2'
_chemical_formula_weight         560.42
_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                70.863(2)
_cell_angle_beta                 87.579(2)
_cell_angle_gamma                71.115(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8853(11)
_cell_length_b                   11.1795(14)
_cell_length_c                   12.8220(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1135.6(2)
_computing_cell_refinement       'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6703
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0287
_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)+(0.0394P)²+0.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                3919
_reflns_number_total             4564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710581a.txt
_cod_data_source_block           Complex3
_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_sg_symbol_H-M      P-1
_cod_database_code               7051797
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
Ag1 Ag 0.37664(3) 0.87494(2) 0.502639(16) 0.05815(9) Uani 1 1 d . . .
S1 S 0.45468(8) 0.76169(6) 0.70176(5) 0.04768(15) Uani 1 1 d . . .
S2 S 0.81846(8) 0.03915(6) 0.65633(5) 0.04707(14) Uani 1 1 d . . .
O1 O 0.6948(2) 0.07024(17) 0.93809(14) 0.0559(4) Uani 1 1 d . . .
O2 O 0.3602(2) 0.44796(17) 0.85114(14) 0.0537(4) Uani 1 1 d . . .
O3 O 0.7186(2) 0.40002(17) 0.68838(16) 0.0546(4) Uani 1 1 d . . .
O4 O 0.3541(3) 1.0988(2) 0.5286(2) 0.0820(6) Uani 1 1 d . . .
O5 O 0.2106(3) 1.0619(3) 0.6638(3) 0.1173(11) Uani 1 1 d . . .
O6 O 0.3653(5) 1.1754(4) 0.6553(3) 0.1322(13) Uani 1 1 d . . .
N1 N 0.3081(3) 1.1127(2) 0.6188(2) 0.0603(6) Uani 1 1 d . . .
C1 C 0.6431(4) 0.1203(3) 1.0263(2) 0.0613(7) Uani 1 1 d . . .
H1A H 0.7328 0.1046 1.0741 0.074 Uiso 1 1 calc R . .
H1B H 0.5728 0.0767 1.0691 0.074 Uiso 1 1 calc R . .
C2 C 0.5570(4) 0.2687(3) 0.9748(2) 0.0614(7) Uani 1 1 d . . .
H2A H 0.5192 0.3051 1.0329 0.074 Uiso 1 1 calc R . .
H2B H 0.6319 0.3106 0.9372 0.074 Uiso 1 1 calc R . .
C3 C 0.4191(3) 0.3047(2) 0.8948(2) 0.0493(5) Uani 1 1 d . . .
H3A H 0.4528 0.2678 0.8365 0.059 Uiso 1 1 calc R . .
H3B H 0.3377 0.2707 0.9316 0.059 Uiso 1 1 calc R . .
C4 C 0.2468(3) 0.5088(2) 0.76387(18) 0.0432(5) Uani 1 1 d . . .
C5 C 0.1758(3) 0.4405(3) 0.7208(2) 0.0513(6) Uani 1 1 d . . .
H5 H 0.2056 0.3446 0.7514 0.062 Uiso 1 1 calc R . .
C6 C 0.0614(4) 0.5109(3) 0.6333(2) 0.0609(7) Uani 1 1 d . . .
H6 H 0.0116 0.4634 0.6036 0.073 Uiso 1 1 calc R . .
C7 C 0.0180(3) 0.6481(3) 0.5883(2) 0.0619(7) Uani 1 1 d . . .
H7 H -0.0627 0.6965 0.5283 0.074 Uiso 1 1 calc R . .
C8 C 0.0918(3) 0.7157(3) 0.6304(2) 0.0525(6) Uani 1 1 d . . .
H8 H 0.0629 0.8113 0.5980 0.063 Uiso 1 1 calc R . .
C9 C 0.2068(3) 0.6485(2) 0.71831(19) 0.0438(5) Uani 1 1 d . . .
C10 C 0.2810(3) 0.7226(3) 0.7664(2) 0.0513(6) Uani 1 1 d . . .
H10A H 0.3118 0.6709 0.8430 0.062 Uiso 1 1 calc R . .
H10B H 0.2007 0.8054 0.7638 0.062 Uiso 1 1 calc R . .
C11 C 0.6086(3) 0.6009(3) 0.7270(2) 0.0512(6) Uani 1 1 d . . .
H11A H 0.7105 0.6140 0.7242 0.061 Uiso 1 1 calc R . .
H11B H 0.6023 0.5443 0.8006 0.061 Uiso 1 1 calc R . .
C12 C 0.6011(3) 0.5291(2) 0.6475(2) 0.0493(5) Uani 1 1 d . . .
H12A H 0.4972 0.5212 0.6438 0.059 Uiso 1 1 calc R . .
H12B H 0.6228 0.5773 0.5747 0.059 Uiso 1 1 calc R . .
C13 C 0.6977(3) 0.3070(2) 0.6429(2) 0.0469(5) Uani 1 1 d . . .
H13A H 0.6982 0.3397 0.5638 0.056 Uiso 1 1 calc R . .
H13B H 0.5980 0.2922 0.6619 0.056 Uiso 1 1 calc R . .
C14 C 0.8342(3) 0.1791(2) 0.6909(2) 0.0453(5) Uani 1 1 d . . .
H14A H 0.8407 0.1558 0.7700 0.054 Uiso 1 1 calc R . .
H14B H 0.9315 0.1944 0.6650 0.054 Uiso 1 1 calc R . .
C15 C 0.7086(3) -0.0351(3) 0.7687(2) 0.0505(6) Uani 1 1 d . . .
H15A H 0.6194 0.0348 0.7798 0.061 Uiso 1 1 calc R . .
H15B H 0.6677 -0.0942 0.7478 0.061 Uiso 1 1 calc R . .
C16 C 0.8098(3) -0.1120(2) 0.8758(2) 0.0470(5) Uani 1 1 d . . .
C17 C 0.9157(3) -0.2411(3) 0.8935(2) 0.0578(6) Uani 1 1 d . . .
H17 H 0.9230 -0.2808 0.8366 0.069 Uiso 1 1 calc R . .
C18 C 1.0100(4) -0.3131(3) 0.9907(3) 0.0632(7) Uani 1 1 d . . .
H18 H 1.0827 -0.4016 1.0010 0.076 Uiso 1 1 calc R . .
C19 C 0.9995(3) -0.2572(3) 1.0731(2) 0.0596(7) Uani 1 1 d . . .
H19 H 1.0662 -0.3065 1.1405 0.072 Uiso 1 1 calc R . .
C20 C 0.8929(3) -0.1300(3) 1.0590(2) 0.0531(6) Uani 1 1 d . . .
H20 H 0.8839 -0.0923 1.1172 0.064 Uiso 1 1 calc R . .
C21 C 0.7996(3) -0.0575(2) 0.9606(2) 0.0461(5) 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
S2 Ag1 S1 151.17(2) 2_666 . ?
S2 Ag1 O4 118.89(7) 2_666 2_676 ?
S1 Ag1 O4 89.93(7) . 2_676 ?
S2 Ag1 O4 98.83(6) 2_666 . ?
S1 Ag1 O4 88.81(6) . . ?
O4 Ag1 O4 73.97(9) 2_676 . ?
C11 S1 C10 105.07(12) . . ?
C11 S1 Ag1 111.14(9) . . ?
C10 S1 Ag1 106.51(9) . . ?
C14 S2 C15 102.58(12) . . ?
C14 S2 Ag1 108.79(8) . 2_666 ?
C15 S2 Ag1 101.49(8) . 2_666 ?
C21 O1 C1 119.50(19) . . ?
C4 O2 C3 118.66(19) . . ?
C13 O3 C12 113.62(19) . . ?
N1 O4 Ag1 110.6(2) . 2_676 ?
N1 O4 Ag1 117.03(19) . . ?
Ag1 O4 Ag1 106.03(9) 2_676 . ?
O6 N1 O5 124.3(4) . . ?
O6 N1 O4 117.0(3) . . ?
O5 N1 O4 118.7(3) . . ?
O1 C1 C2 106.8(2) . . ?
C3 C2 C1 114.8(2) . . ?
O2 C3 C2 106.2(2) . . ?
O2 C4 C5 123.9(2) . . ?
O2 C4 C9 115.4(2) . . ?
C5 C4 C9 120.7(2) . . ?
C4 C5 C6 119.6(2) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C8 119.3(3) . . ?
C7 C8 C9 121.5(2) . . ?
C8 C9 C4 118.0(2) . . ?
C8 C9 C10 121.2(2) . . ?
C4 C9 C10 120.7(2) . . ?
C9 C10 S1 117.41(17) . . ?
C12 C11 S1 115.23(18) . . ?
O3 C12 C11 106.6(2) . . ?
O3 C13 C14 106.73(19) . . ?
C13 C14 S2 114.16(17) . . ?
C16 C15 S2 112.75(18) . . ?
C17 C16 C21 118.0(2) . . ?
C17 C16 C15 120.6(2) . . ?
C21 C16 C15 121.4(2) . . ?
C18 C17 C16 121.5(3) . . ?
C17 C18 C19 119.6(3) . . ?
C18 C19 C20 120.3(3) . . ?
C21 C20 C19 119.8(3) . . ?
O1 C21 C20 123.8(2) . . ?
O1 C21 C16 115.5(2) . . ?
C20 C21 C16 120.7(2) . . ?
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 S2 2.4535(7) 2_666 ?
Ag1 S1 2.4626(7) . ?
Ag1 O4 2.503(3) 2_676 ?
Ag1 O4 2.576(2) . ?
S1 C11 1.808(3) . ?
S1 C10 1.830(3) . ?
S2 C14 1.807(2) . ?
S2 C15 1.828(3) . ?
S2 Ag1 2.4535(7) 2_666 ?
O1 C21 1.372(3) . ?
O1 C1 1.417(3) . ?
O2 C4 1.372(3) . ?
O2 C3 1.431(3) . ?
O3 C13 1.410(3) . ?
O3 C12 1.422(3) . ?
O4 N1 1.250(3) . ?
O4 Ag1 2.503(3) 2_676 ?
O5 N1 1.212(4) . ?
O6 N1 1.198(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.494(4) . ?
C4 C5 1.380(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.382(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.491(3) . ?
C11 C12 1.506(3) . ?
C13 C14 1.502(3) . ?
C15 C16 1.504(3) . ?
C16 C17 1.394(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.379(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.385(4) . ?
