#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009533.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_7009533
loop_
_publ_author_name
'Su, Cheng-Yong'
'Liao, Sen'
'Zhu, Hai-Liang'
'Kang, Bei-Sheng'
'Chen, Xiao-Ming'
'Liu, Han-Qin'
_publ_section_title
;
 Silver(I) complexes with quinoline based linear multidentate ligands:
 self-assembly of sulfur-bridged tetrametallotricyclic
 boxes †
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1985
_journal_paper_doi               10.1039/b001723j
_journal_year                    2000
_chemical_formula_sum            'C24 H24 Ag Cl N2 O6 S2'
_chemical_formula_weight         643.89
_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           SHELXL-97
_cell_angle_alpha                92.90(1)
_cell_angle_beta                 105.69(2)
_cell_angle_gamma                113.98(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0880(10)
_cell_length_b                   11.0640(10)
_cell_length_c                   14.898(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     1295.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker CCD '
_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  0.0087
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7637
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0310
_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)+(0.0490P)²+0.5406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4848
_reflns_number_total             5511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001723j.txt
_cod_data_source_block           complex2
_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        1295.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009533
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 1.43458(3) 0.21388(2) 1.212290(14) 0.05428(9) Uani 1 1 d . . .
S1 S 1.60728(10) 0.20797(8) 1.37775(5) 0.05835(18) Uani 1 1 d . . .
S2 S 1.24160(8) 0.09151(7) 1.04546(5) 0.04779(15) Uani 1 1 d . . .
N1 N 1.2650(3) 0.2229(3) 1.31256(17) 0.0556(6) Uani 1 1 d . . .
N2 N 1.6228(3) 0.2797(2) 1.10962(17) 0.0515(5) Uani 1 1 d . . .
O1 O 1.6158(3) 0.4681(2) 1.29863(16) 0.0683(6) Uani 1 1 d . . .
O2 O 1.3347(3) 0.3964(2) 1.12914(16) 0.0604(5) Uani 1 1 d . . .
C1 C 1.1227(4) 0.2352(4) 1.2795(2) 0.0702(9) Uani 1 1 d . . .
H1 H 1.0979 0.2574 1.2196 0.084 Uiso 1 1 d R . .
C2 C 1.0069(5) 0.2167(4) 1.3292(3) 0.0760(9) Uani 1 1 d . . .
H2 H 0.9084 0.2268 1.3026 0.091 Uiso 1 1 d R . .
C3 C 1.0399(4) 0.1844(3) 1.4155(3) 0.0682(9) Uani 1 1 d . . .
H3 H 0.9637 0.1714 1.4491 0.082 Uiso 1 1 d R . .
C4 C 1.1911(4) 0.1702(3) 1.4555(2) 0.0581(7) Uani 1 1 d . . .
C5 C 1.2353(6) 0.1387(3) 1.5460(2) 0.0726(10) Uani 1 1 d . . .
H5 H 1.1623 0.1238 1.5819 0.087 Uiso 1 1 d R . .
C6 C 1.3830(6) 0.1299(4) 1.5812(2) 0.0786(11) Uani 1 1 d . . .
H6 H 1.4107 0.1094 1.6415 0.094 Uiso 1 1 d R . .
C7 C 1.4958(5) 0.1512(3) 1.5287(2) 0.0676(8) Uani 1 1 d . . .
H7 H 1.5968 0.1443 1.5544 0.081 Uiso 1 1 d R . .
C8 C 1.4585(4) 0.1820(3) 1.43982(18) 0.0518(6) Uani 1 1 d . . .
C9 C 1.3037(4) 0.1918(3) 1.40040(18) 0.0489(6) Uani 1 1 d . . .
C10 C 1.7506(4) 0.3853(4) 1.4237(3) 0.0742(9) Uani 1 1 d . . .
H10A H 1.7941 0.3979 1.4922 0.089 Uiso 1 1 d R . .
H10B H 1.8465 0.4086 1.4001 0.089 Uiso 1 1 d R . .
C11 C 1.6739(5) 0.4813(4) 1.3986(3) 0.0760(10) Uani 1 1 d . . .
H11A H 1.5798 0.4616 1.4232 0.091 Uiso 1 1 d R . .
H11B H 1.7582 0.5728 1.4267 0.091 Uiso 1 1 d R . .
C12 C 1.5381(6) 0.5531(4) 1.2686(3) 0.0868(11) Uani 1 1 d . . .
H12A H 1.6194 0.6466 1.2924 0.104 Uiso 1 1 d R . .
H12B H 1.4438 0.5351 1.2928 0.104 Uiso 1 1 d R . .
C13 C 1.4756(5) 0.5267(3) 1.1619(3) 0.0796(10) Uani 1 1 d . . .
H13A H 1.4407 0.5947 1.1394 0.096 Uiso 1 1 d R . .
H13B H 1.5659 0.5304 1.1377 0.096 Uiso 1 1 d R . .
C14 C 1.2857(4) 0.3555(3) 1.0301(2) 0.0578(7) Uani 1 1 d . . .
H14A H 1.3846 0.3679 1.0117 0.069 Uiso 1 1 d R . .
H14B H 1.2354 0.4101 0.9976 0.069 Uiso 1 1 d R . .
C15 C 1.1595(4) 0.2103(3) 1.0025(2) 0.0574(7) Uani 1 1 d . . .
H15A H 1.1142 0.1876 0.9339 0.069 Uiso 1 1 d R . .
H15B H 1.0659 0.1989 1.0260 0.069 Uiso 1 1 d R . .
C16 C 1.3868(4) 0.1142(3) 0.98162(18) 0.0477(6) Uani 1 1 d . . .
C17 C 1.3245(5) 0.0401(3) 0.8919(2) 0.0657(8) Uani 1 1 d . . .
H17 H 1.2099 -0.0196 0.8676 0.079 Uiso 1 1 d R . .
C18 C 1.4289(7) 0.0522(4) 0.8363(3) 0.0828(12) Uani 1 1 d . . .
H18 H 1.3839 0.0003 0.7759 0.099 Uiso 1 1 d R . .
C19 C 1.5940(6) 0.1383(4) 0.8697(3) 0.0768(11) Uani 1 1 d . . .
H19 H 1.6627 0.1459 0.8320 0.092 Uiso 1 1 d R . .
C20 C 1.6658(4) 0.2181(3) 0.9620(2) 0.0614(8) Uani 1 1 d . . .
C21 C 1.8362(5) 0.3117(4) 0.9992(3) 0.0783(11) Uani 1 1 d . . .
H21 H 1.9083 0.3235 0.9630 0.094 Uiso 1 1 d R . .
C22 C 1.8967(4) 0.3848(4) 1.0869(4) 0.0824(12) Uani 1 1 d . . .
H22 H 2.0105 0.4464 1.1118 0.099 Uiso 1 1 d R . .
C23 C 1.7835(4) 0.3667(4) 1.1418(3) 0.0676(8) Uani 1 1 d . . .
H23 H 1.8258 0.4184 1.2021 0.081 Uiso 1 1 d R . .
C24 C 1.5609(4) 0.2057(3) 1.02030(19) 0.0473(6) Uani 1 1 d . . .
Cl1 Cl 1.95389(13) 0.22417(15) 1.71797(7) 0.1004(4) Uani 1 1 d D . .
O6 O 1.7974(5) 0.1191(5) 1.7114(3) 0.1466(16) Uani 1 1 d D A .
O5 O 2.1053(16) 0.2882(16) 1.7842(9) 0.231(9) Uani 0.50 1 d PDU A 1
O4 O 1.8987(17) 0.3303(14) 1.7247(15) 0.280(10) Uani 0.50 1 d PDU A 1
O3 O 1.957(3) 0.226(2) 1.6287(9) 0.203(10) Uani 0.50 1 d PDU A 1
O5' O 2.0712(11) 0.1576(12) 1.7393(7) 0.139(3) Uani 0.50 1 d PDU A 2
O4' O 1.9974(14) 0.3109(7) 1.7993(5) 0.105(3) Uani 0.50 1 d PDU A 2
O3' O 1.9614(17) 0.2881(19) 1.6427(8) 0.151(7) Uani 0.50 1 d PDU A 2
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 Ag1 N2 161.95(9) . . ?
N1 Ag1 S2 110.10(6) . . ?
N2 Ag1 S2 74.67(6) . . ?
N1 Ag1 S1 75.77(6) . . ?
N2 Ag1 S1 109.44(6) . . ?
S2 Ag1 S1 149.23(3) . . ?
N1 Ag1 O1 81.00(8) . . ?
N2 Ag1 O1 83.85(8) . . ?
S2 Ag1 O1 135.83(6) . . ?
S1 Ag1 O1 74.32(6) . . ?
N1 Ag1 O2 83.54(7) . . ?
N2 Ag1 O2 81.02(7) . . ?
S2 Ag1 O2 74.68(5) . . ?
S1 Ag1 O2 135.78(5) . . ?
O1 Ag1 O2 64.01(7) . . ?
C8 S1 C10 101.05(15) . . ?
C8 S1 Ag1 101.05(10) . . ?
C10 S1 Ag1 102.19(12) . . ?
C16 S2 C15 100.11(13) . . ?
C16 S2 Ag1 103.06(10) . . ?
C15 S2 Ag1 102.00(11) . . ?
C1 N1 C9 118.7(3) . . ?
C1 N1 Ag1 122.2(2) . . ?
C9 N1 Ag1 118.20(18) . . ?
C23 N2 C24 118.5(3) . . ?
C23 N2 Ag1 123.2(2) . . ?
C24 N2 Ag1 117.44(17) . . ?
C12 O1 C11 113.0(3) . . ?
C12 O1 Ag1 114.2(2) . . ?
C11 O1 Ag1 112.3(2) . . ?
C14 O2 C13 112.1(3) . . ?
C14 O2 Ag1 106.86(15) . . ?
C13 O2 Ag1 107.98(19) . . ?
N1 C1 C2 123.8(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 123.1(3) . . ?
C5 C4 C9 119.4(3) . . ?
C3 C4 C9 117.5(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C7 121.2(3) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 S1 118.2(3) . . ?
C9 C8 S1 122.3(2) . . ?
N1 C9 C8 120.4(2) . . ?
N1 C9 C4 120.9(3) . . ?
C8 C9 C4 118.7(3) . . ?
C11 C10 S1 115.4(2) . . ?
O1 C11 C10 109.2(3) . . ?
O1 C12 C13 108.3(3) . . ?
O2 C13 C12 108.7(3) . . ?
O2 C14 C15 109.5(2) . . ?
C14 C15 S2 115.5(2) . . ?
C17 C16 C24 120.3(3) . . ?
C17 C16 S2 117.6(2) . . ?
C24 C16 S2 122.1(2) . . ?
C16 C17 C18 121.5(4) . . ?
C19 C18 C17 120.1(3) . . ?
C18 C19 C20 120.9(3) . . ?
C21 C20 C19 123.1(3) . . ?
C21 C20 C24 117.2(3) . . ?
C19 C20 C24 119.6(3) . . ?
C22 C21 C20 120.5(3) . . ?
C21 C22 C23 119.2(3) . . ?
N2 C23 C22 122.3(4) . . ?
N2 C24 C16 120.3(2) . . ?
N2 C24 C20 122.2(3) . . ?
C16 C24 C20 117.4(3) . . ?
O5 Cl1 O3 114.6(13) . . ?
O5 Cl1 O3' 106.8(9) . . ?
O3 Cl1 O3' 29.5(14) . . ?
O5 Cl1 O4' 51.8(9) . . ?
O3 Cl1 O4' 139.8(11) . . ?
O3' Cl1 O4' 111.7(9) . . ?
O5 Cl1 O6 136.1(6) . . ?
O3 Cl1 O6 105.5(11) . . ?
O3' Cl1 O6 116.9(7) . . ?
O4' Cl1 O6 105.3(5) . . ?
O5 Cl1 O4 97.0(10) . . ?
O3 Cl1 O4 96.8(11) . . ?
O3' Cl1 O4 69.2(12) . . ?
O4' Cl1 O4 55.4(7) . . ?
O6 Cl1 O4 95.1(7) . . ?
O5 Cl1 O5' 60.5(9) . . ?
O3 Cl1 O5' 92.2(9) . . ?
O3' Cl1 O5' 113.9(7) . . ?
O4' Cl1 O5' 105.6(6) . . ?
O6 Cl1 O5' 102.3(5) . . ?
O4 Cl1 O5' 157.4(7) . . ?
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 N1 2.444(2) . ?
Ag1 N2 2.512(2) . ?
Ag1 S2 2.5412(8) . ?
Ag1 S1 2.5595(8) . ?
Ag1 O1 2.646(2) . ?
Ag1 O2 2.752(2) . ?
S1 C8 1.776(3) . ?
S1 C10 1.822(4) . ?
S2 C16 1.772(3) . ?
S2 C15 1.821(3) . ?
N1 C1 1.318(4) . ?
N1 C9 1.360(4) . ?
N2 C23 1.312(4) . ?
N2 C24 1.367(4) . ?
O1 C12 1.413(5) . ?
O1 C11 1.417(4) . ?
O2 C14 1.411(4) . ?
O2 C13 1.430(4) . ?
C1 C2 1.400(5) . ?
C2 C3 1.340(5) . ?
C3 C4 1.418(5) . ?
C4 C5 1.404(5) . ?
C4 C9 1.432(4) . ?
C5 C6 1.347(6) . ?
C6 C7 1.406(5) . ?
C7 C8 1.371(4) . ?
C8 C9 1.421(4) . ?
C10 C11 1.501(6) . ?
C12 C13 1.504(6) . ?
C14 C15 1.499(5) . ?
C16 C17 1.372(4) . ?
C16 C24 1.417(4) . ?
C17 C18 1.390(5) . ?
C18 C19 1.339(6) . ?
C19 C20 1.421(5) . ?
C20 C21 1.397(6) . ?
C20 C24 1.426(3) . ?
C21 C22 1.343(6) . ?
C22 C23 1.439(5) . ?
Cl1 O5 1.331(9) . ?
Cl1 O3 1.339(11) . ?
Cl1 O3' 1.358(9) . ?
Cl1 O4' 1.364(6) . ?
Cl1 O6 1.397(4) . ?
Cl1 O4 1.461(12) . ?
Cl1 O5' 1.502(7) . ?
