#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316241.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_4316241
loop_
_publ_author_name
'Eun-Ju Kang'
'So Young Lee'
'Hayan Lee'
'Shim Sung Lee'
_publ_contact_author_address
;
Department of Chemistry and Research Institute of Natural Science, 
Gyeongsang National University, Jinju 660-701, South Korea
;
_publ_contact_author_email       sslee@gnu.ac.kr
_publ_contact_author_fax         +82-55-753-7614
_publ_contact_author_name        'Shim Sung Lee'
_publ_contact_author_phone       +82-55-751-6021
_publ_section_title
;
 Sulfur-Containing Mixed-Donor Tribenzo-Macrocycles and Their Endo- and
 Exocyclic Supramolecular Silver(I) and Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7510
_journal_page_last               7520
_journal_paper_doi               10.1021/ic1007473
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C26 H31 Ag2 B2 F8 N O4 S2'
_chemical_formula_weight         875.00
_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                 100.7290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1076(3)
_cell_length_b                   14.0306(5)
_cell_length_c                   19.8652(6)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.36
_cell_volume                     3041.80(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  HELIOS
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29718
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.9149
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_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)+(0.0371P)²+3.3067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                6877
_reflns_number_total             7554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007473_si_002_06.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316241
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
Ag1 Ag 0.529078(13) 0.015927(13) 0.249290(8) 0.01961(5) Uani 1 1 d . . .
Ag2 Ag 0.312706(16) 0.256863(13) 0.135624(9) 0.02561(5) Uani 1 1 d . . .
S1 S 0.51964(5) -0.12215(4) 0.33556(2) 0.01723(10) Uani 1 1 d . . .
S2 S 0.36083(4) 0.08107(4) 0.15402(2) 0.01587(10) Uani 1 1 d . . .
O1 O 0.63611(13) 0.09341(11) 0.38441(7) 0.0189(3) Uani 1 1 d . . .
O2 O 0.30933(14) -0.12515(12) 0.20569(8) 0.0218(3) Uani 1 1 d . . .
O3 O 0.62619(13) -0.01252(11) 0.13202(7) 0.0185(3) Uani 1 1 d . . .
N1 N 0.73425(15) 0.06214(13) 0.26233(8) 0.0172(3) Uani 1 1 d . . .
C1 C 0.80390(19) 0.02448(17) 0.22064(11) 0.0204(4) Uani 1 1 d . . .
C2 C 0.9277(2) 0.0459(2) 0.22708(12) 0.0322(6) Uani 1 1 d . . .
H2 H 0.9747 0.0185 0.1967 0.039 Uiso 1 1 calc R . .
C3 C 0.9819(2) 0.1076(2) 0.27815(13) 0.0379(7) Uani 1 1 d . . .
H3 H 1.0663 0.1233 0.2833 0.046 Uiso 1 1 calc R . .
C4 C 0.9108(2) 0.1459(2) 0.32159(12) 0.0298(5) Uani 1 1 d . . .
H4 H 0.9458 0.1881 0.3573 0.036 Uiso 1 1 calc R . .
C5 C 0.78737(19) 0.12187(17) 0.31230(10) 0.0197(4) Uani 1 1 d . . .
C6 C 0.7058(2) 0.16459(16) 0.35677(11) 0.0205(4) Uani 1 1 d . . .
H6A H 0.7566 0.2000 0.3949 0.025 Uiso 1 1 calc R . .
H6B H 0.6490 0.2105 0.3294 0.025 Uiso 1 1 calc R . .
C7 C 0.69498(19) 0.03907(16) 0.43829(10) 0.0177(4) Uani 1 1 d . . .
C8 C 0.8119(2) 0.05761(18) 0.47578(11) 0.0239(5) Uani 1 1 d . . .
H8 H 0.8580 0.1102 0.4643 0.029 Uiso 1 1 calc R . .
C9 C 0.8599(2) -0.0018(2) 0.53009(12) 0.0284(5) Uani 1 1 d . . .
H9 H 0.9393 0.0106 0.5558 0.034 Uiso 1 1 calc R . .
C10 C 0.7941(2) -0.07857(19) 0.54731(11) 0.0278(5) Uani 1 1 d . . .
H10 H 0.8278 -0.1187 0.5846 0.033 Uiso 1 1 calc R . .
C11 C 0.6780(2) -0.09640(17) 0.50943(11) 0.0226(4) Uani 1 1 d . . .
H11 H 0.6326 -0.1494 0.5210 0.027 Uiso 1 1 calc R . .
C12 C 0.62727(19) -0.03834(16) 0.45522(10) 0.0178(4) Uani 1 1 d . . .
C13 C 0.50228(18) -0.05938(16) 0.41432(10) 0.0181(4) Uani 1 1 d . . .
H13A H 0.4566 0.0008 0.4027 0.022 Uiso 1 1 calc R . .
H13B H 0.4557 -0.0995 0.4415 0.022 Uiso 1 1 calc R . .
C14 C 0.3763(2) -0.18817(17) 0.31599(11) 0.0224(4) Uani 1 1 d . . .
H14A H 0.3906 -0.2484 0.2927 0.027 Uiso 1 1 calc R . .
H14B H 0.3498 -0.2048 0.3594 0.027 Uiso 1 1 calc R . .
C15 C 0.2747(2) -0.13317(18) 0.27093(11) 0.0238(5) Uani 1 1 d . . .
H15A H 0.1959 -0.1676 0.2669 0.029 Uiso 1 1 calc R . .
H15B H 0.2655 -0.0692 0.2904 0.029 Uiso 1 1 calc R . .
C16 C 0.2185(2) -0.08363(17) 0.15452(11) 0.0233(4) Uani 1 1 d . . .
H16A H 0.1373 -0.1087 0.1595 0.028 Uiso 1 1 calc R . .
H16B H 0.2334 -0.1034 0.1089 0.028 Uiso 1 1 calc R . .
C17 C 0.21521(19) 0.02459(17) 0.15736(12) 0.0215(4) Uani 1 1 d . . .
H17A H 0.1886 0.0441 0.2002 0.026 Uiso 1 1 calc R . .
H17B H 0.1533 0.0481 0.1185 0.026 Uiso 1 1 calc R . .
C18 C 0.39342(18) 0.03742(16) 0.07269(10) 0.0184(4) Uani 1 1 d . . .
H18A H 0.4109 -0.0318 0.0759 0.022 Uiso 1 1 calc R . .
H18B H 0.3214 0.0478 0.0358 0.022 Uiso 1 1 calc R . .
C19 C 0.50200(18) 0.08997(16) 0.05658(10) 0.0173(4) Uani 1 1 d . . .
C20 C 0.4867(2) 0.16425(17) 0.00971(11) 0.0220(4) Uani 1 1 d . . .
H20 H 0.4064 0.1829 -0.0117 0.026 Uiso 1 1 calc R . .
C21 C 0.5875(2) 0.21179(17) -0.00638(11) 0.0249(5) Uani 1 1 d . . .
H21 H 0.5761 0.2629 -0.0383 0.030 Uiso 1 1 calc R . .
C22 C 0.7046(2) 0.18424(18) 0.02449(11) 0.0241(5) Uani 1 1 d . . .
H22 H 0.7735 0.2169 0.0137 0.029 Uiso 1 1 calc R . .
C23 C 0.72227(19) 0.10943(18) 0.07093(11) 0.0218(4) Uani 1 1 d . . .
H23 H 0.8028 0.0901 0.0913 0.026 Uiso 1 1 calc R . .
C24 C 0.62103(18) 0.06292(16) 0.08735(10) 0.0169(4) Uani 1 1 d . . .
C25 C 0.74385(19) -0.04457(17) 0.16640(11) 0.0218(4) Uani 1 1 d . . .
H25A H 0.7976 -0.0536 0.1323 0.026 Uiso 1 1 calc R . .
H25B H 0.7347 -0.1071 0.1880 0.026 Uiso 1 1 calc R . .
O4 O 0.11943(19) 0.33047(19) 0.11153(11) 0.0493(6) Uani 1 1 d . . .
H4A H 0.0932 0.3217 0.0679 0.059 Uiso 1 1 d R . .
C26 C 0.0238(3) 0.3065(3) 0.14680(18) 0.0606(10) Uani 1 1 d . . .
H26A H -0.0488 0.3450 0.1291 0.091 Uiso 1 1 calc R . .
H26B H 0.0504 0.3192 0.1958 0.091 Uiso 1 1 calc R . .
H26C H 0.0037 0.2388 0.1399 0.091 Uiso 1 1 calc R . .
B1 B 0.3399(2) 0.2005(2) 0.30823(12) 0.0228(5) Uani 1 1 d . . .
F1 F 0.44246(14) 0.22979(15) 0.28251(9) 0.0468(5) Uani 1 1 d . . .
F2 F 0.23660(13) 0.22953(12) 0.26107(8) 0.0349(3) Uani 1 1 d . . .
F3 F 0.33965(16) 0.10160(11) 0.31193(8) 0.0376(4) Uani 1 1 d . . .
F4 F 0.34012(19) 0.23968(12) 0.37101(8) 0.0427(4) Uani 1 1 d . . .
B2 B 0.0552(3) 0.1704(3) -0.01739(19) 0.0438(8) Uani 1 1 d . . .
F5 F -0.00245(17) 0.25876(15) -0.01858(10) 0.0513(5) Uani 1 1 d . . .
F6 F 0.17615(15) 0.18062(15) 0.01406(9) 0.0511(5) Uani 1 1 d . . .
F7 F 0.0490(2) 0.1380(3) -0.08205(13) 0.1135(14) Uani 1 1 d . . .
F8 F -0.0021(2) 0.1123(2) 0.02404(19) 0.1005(10) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N1 Ag1 S2 122.95(4) . . ?
N1 Ag1 S1 106.96(4) . . ?
S2 Ag1 S1 129.611(17) . . ?
O4 Ag2 S1 111.14(7) . 2_655 ?
O4 Ag2 S2 128.09(6) . . ?
S1 Ag2 S2 119.880(17) 2_655 . ?
C14 S1 C13 101.51(10) . . ?
C14 S1 Ag2 106.69(8) . 2_645 ?
C13 S1 Ag2 108.76(7) . 2_645 ?
C14 S1 Ag1 112.28(7) . . ?
C13 S1 Ag1 103.15(7) . . ?
Ag2 S1 Ag1 122.38(2) 2_645 . ?
C17 S2 C18 102.17(10) . . ?
C17 S2 Ag2 105.35(8) . . ?
C18 S2 Ag2 105.66(7) . . ?
C17 S2 Ag1 110.44(7) . . ?
C18 S2 Ag1 107.21(7) . . ?
Ag2 S2 Ag1 123.88(2) . . ?
C7 O1 C6 118.14(16) . . ?
C16 O2 C15 114.10(17) . . ?
C24 O3 C25 118.35(16) . . ?
C1 N1 C5 118.39(18) . . ?
C1 N1 Ag1 118.98(14) . . ?
C5 N1 Ag1 122.55(14) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 C25 117.67(18) . . ?
C2 C1 C25 120.2(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C3 C2 118.7(2) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 116.84(18) . . ?
C4 C5 C6 120.9(2) . . ?
O1 C6 C5 112.01(18) . . ?
O1 C7 C8 124.9(2) . . ?
O1 C7 C12 114.76(18) . . ?
C8 C7 C12 120.4(2) . . ?
C9 C8 C7 119.2(2) . . ?
C10 C9 C8 121.1(2) . . ?
C9 C10 C11 119.2(2) . . ?
C12 C11 C10 121.2(2) . . ?
C11 C12 C7 119.1(2) . . ?
C11 C12 C13 120.4(2) . . ?
C7 C12 C13 120.49(19) . . ?
C12 C13 S1 108.79(14) . . ?
C15 C14 S1 113.14(16) . . ?
O2 C15 C14 106.27(17) . . ?
O2 C16 C17 113.73(18) . . ?
C16 C17 S2 114.05(15) . . ?
C19 C18 S2 108.90(14) . . ?
C20 C19 C24 118.94(19) . . ?
C20 C19 C18 120.70(19) . . ?
C24 C19 C18 120.34(19) . . ?
C19 C20 C21 120.8(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 120.7(2) . . ?
C22 C23 C24 119.4(2) . . ?
O3 C24 C23 125.03(19) . . ?
O3 C24 C19 114.35(18) . . ?
C23 C24 C19 120.6(2) . . ?
O3 C25 C1 112.48(18) . . ?
C26 O4 Ag2 122.37(19) . . ?
F4 B1 F3 110.7(2) . . ?
F4 B1 F1 110.7(2) . . ?
F3 B1 F1 108.9(2) . . ?
F4 B1 F2 110.9(2) . . ?
F3 B1 F2 108.5(2) . . ?
F1 B1 F2 107.01(19) . . ?
F7 B2 F6 109.8(3) . . ?
F7 B2 F5 109.9(3) . . ?
F6 B2 F5 108.7(3) . . ?
F7 B2 F8 114.6(4) . . ?
F6 B2 F8 107.9(3) . . ?
F5 B2 F8 105.7(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
Ag1 N1 2.3370(17) . ?
Ag1 S2 2.5676(5) . ?
Ag1 S1 2.6016(5) . ?
Ag2 O4 2.350(2) . ?
Ag2 S1 2.5060(5) 2_655 ?
Ag2 S2 2.5358(6) . ?
S1 C14 1.820(2) . ?
S1 C13 1.837(2) . ?
S1 Ag2 2.5060(5) 2_645 ?
S2 C17 1.813(2) . ?
S2 C18 1.826(2) . ?
O1 C7 1.376(2) . ?
O1 C6 1.434(3) . ?
O2 C16 1.418(3) . ?
O2 C15 1.423(3) . ?
O3 C24 1.376(3) . ?
O3 C25 1.430(2) . ?
N1 C1 1.342(3) . ?
N1 C5 1.348(3) . ?
C1 C2 1.390(3) . ?
C1 C25 1.509(3) . ?
C2 C3 1.383(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.390(3) . ?
C5 C6 1.503(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.380(4) . ?
C10 C11 1.390(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.502(3) . ?
C14 C15 1.515(3) . ?
C16 C17 1.520(3) . ?
C18 C19 1.498(3) . ?
C19 C20 1.387(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.390(3) . ?
O4 C26 1.417(4) . ?
B1 F4 1.363(3) . ?
B1 F3 1.389(3) . ?
B1 F1 1.394(3) . ?
B1 F2 1.400(3) . ?
B2 F7 1.352(4) . ?
B2 F6 1.379(4) . ?
B2 F5 1.394(4) . ?
B2 F8 1.394(5) . ?
