#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/62/4316238.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_4316238
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 H28 O2 S3'
_chemical_formula_weight         468.66
_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                95.482(2)
_cell_angle_beta                 91.689(2)
_cell_angle_gamma                104.032(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1947(9)
_cell_length_b                   8.2259(10)
_cell_length_c                   18.386(2)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.57
_cell_volume                     1195.1(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      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7085
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0649
_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)+(0.0899P)²+0.6104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                2804
_reflns_number_total             4840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007473_si_002_03.cif
_cod_data_source_block           L3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4316238
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
S1 S 0.31483(15) 0.11844(15) 0.47163(6) 0.0729(4) Uani 1 1 d . . .
S3 S 0.69292(15) 0.09219(17) 0.07290(6) 0.0860(4) Uani 1 1 d . . .
S2 S 0.30303(15) 0.0196(2) 0.23337(7) 0.1043(5) Uani 1 1 d . . .
O1 O 0.2986(3) 0.4788(4) 0.34423(15) 0.0722(8) Uani 1 1 d . . .
O2 O 0.8938(3) 0.4952(3) 0.14967(15) 0.0684(7) Uani 1 1 d . . .
C6 C 0.5047(4) 0.6335(4) 0.27448(19) 0.0529(9) Uani 1 1 d . . .
C7 C 0.1328(4) 0.3475(4) 0.43291(19) 0.0540(9) Uani 1 1 d . . .
C8 C 0.6027(5) 0.6059(4) 0.21602(19) 0.0590(10) Uani 1 1 d . . .
H8A H 0.5546 0.5282 0.1765 0.071 Uiso 1 1 calc R . .
C9 C 1.0174(4) 0.4502(5) 0.11001(18) 0.0531(9) Uani 1 1 d . . .
C10 C 0.1395(4) 0.4203(4) 0.3671(2) 0.0569(9) Uani 1 1 d . . .
C11 C 0.2898(5) 0.3320(5) 0.4727(2) 0.0615(10) Uani 1 1 d . . .
H11A H 0.2901 0.3788 0.5232 0.074 Uiso 1 1 calc R . .
H11B H 0.3864 0.3996 0.4511 0.074 Uiso 1 1 calc R . .
C12 C 0.8402(5) 0.8070(5) 0.2736(2) 0.0629(10) Uani 1 1 d . . .
H12A H 0.9524 0.8662 0.2736 0.075 Uiso 1 1 calc R . .
C13 C 0.7461(5) 0.8366(5) 0.3322(2) 0.0646(10) Uani 1 1 d . . .
H13A H 0.7949 0.9152 0.3714 0.077 Uiso 1 1 calc R . .
C14 C 0.5301(6) -0.0041(6) 0.1315(3) 0.0873(14) Uani 1 1 d . . .
H14A H 0.4323 -0.0675 0.1011 0.105 Uiso 1 1 calc R . .
H14B H 0.5711 -0.0828 0.1588 0.105 Uiso 1 1 calc R . .
C15 C 0.7708(5) 0.6922(4) 0.21581(19) 0.0557(9) Uani 1 1 d . . .
C16 C 0.5807(5) 0.7501(5) 0.3326(2) 0.0575(9) Uani 1 1 d . . .
H16A H 0.5183 0.7698 0.3725 0.069 Uiso 1 1 calc R . .
C17 C 1.1426(5) 0.5628(5) 0.0781(2) 0.0651(10) Uani 1 1 d . . .
H17A H 1.1436 0.6765 0.0813 0.078 Uiso 1 1 calc R . .
C18 C 1.0130(4) 0.2802(5) 0.10414(19) 0.0554(9) Uani 1 1 d . . .
C19 C 0.3865(5) 0.0995(5) 0.3251(2) 0.0679(11) Uani 1 1 d . . .
H19A H 0.4881 0.0630 0.3353 0.081 Uiso 1 1 calc R . .
H19B H 0.4149 0.2217 0.3303 0.081 Uiso 1 1 calc R . .
C20 C -0.0249(5) 0.2871(5) 0.4594(2) 0.0673(10) Uani 1 1 d . . .
H20A H -0.0329 0.2362 0.5026 0.081 Uiso 1 1 calc R . .
C21 C 0.2554(5) 0.0338(5) 0.3784(2) 0.0672(10) Uani 1 1 d . . .
H21A H 0.2347 -0.0879 0.3751 0.081 Uiso 1 1 calc R . .
H21B H 0.1509 0.0608 0.3643 0.081 Uiso 1 1 calc R . .
C22 C -0.0060(5) 0.4338(5) 0.3308(2) 0.0695(11) Uani 1 1 d . . .
H22A H 0.0000 0.4824 0.2870 0.083 Uiso 1 1 calc R . .
C23 C 1.2646(5) 0.5049(7) 0.0418(2) 0.0785(13) Uani 1 1 d . . .
H23A H 1.3490 0.5803 0.0208 0.094 Uiso 1 1 calc R . .
C24 C 1.1371(5) 0.2261(6) 0.0662(2) 0.0722(11) Uani 1 1 d . . .
H24A H 1.1353 0.1121 0.0609 0.087 Uiso 1 1 calc R . .
C25 C 0.8761(5) 0.1568(5) 0.1365(2) 0.0676(11) Uani 1 1 d . . .
H25A H 0.8459 0.2084 0.1821 0.081 Uiso 1 1 calc R . .
H25B H 0.9158 0.0590 0.1468 0.081 Uiso 1 1 calc R . .
C27 C 0.3223(5) 0.5462(5) 0.2759(2) 0.0685(11) Uani 1 1 d . . .
H27A H 0.2532 0.6254 0.2708 0.082 Uiso 1 1 calc R . .
H27B H 0.2909 0.4566 0.2360 0.082 Uiso 1 1 calc R . .
C28 C -0.1706(5) 0.3007(6) 0.4231(3) 0.0753(12) Uani 1 1 d . . .
H28A H -0.2751 0.2596 0.4418 0.090 Uiso 1 1 calc R . .
C29 C 0.8805(6) 0.6647(5) 0.1543(2) 0.0759(12) Uani 1 1 d . . .
H29A H 0.8317 0.6865 0.1086 0.091 Uiso 1 1 calc R . .
H29B H 0.9913 0.7410 0.1633 0.091 Uiso 1 1 calc R . .
C30 C 1.2636(5) 0.3393(7) 0.0361(3) 0.0800(13) Uani 1 1 d . . .
H30A H 1.3479 0.3017 0.0121 0.096 Uiso 1 1 calc R . .
C31 C -0.1592(5) 0.3753(5) 0.3593(3) 0.0764(12) Uani 1 1 d . . .
H31A H -0.2566 0.3864 0.3351 0.092 Uiso 1 1 calc R . .
C32 C 0.4812(7) 0.1147(8) 0.1811(4) 0.115(2) Uani 1 1 d . . .
H32A H 0.4512 0.2000 0.1542 0.138 Uiso 1 1 calc R . .
H32B H 0.5761 0.1700 0.2148 0.138 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'
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'
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
C21 S1 C11 102.49(18) . . ?
C25 S3 C14 101.8(2) . . ?
C19 S2 C32 100.3(2) . . ?
C10 O1 C27 120.3(3) . . ?
C9 O2 C29 119.1(3) . . ?
C16 C6 C8 117.8(3) . . ?
C16 C6 C27 119.4(4) . . ?
C8 C6 C27 122.8(3) . . ?
C20 C7 C10 117.5(3) . . ?
C20 C7 C11 121.2(3) . . ?
C10 C7 C11 121.3(3) . . ?
C15 C8 C6 121.2(3) . . ?
O2 C9 C18 115.0(3) . . ?
O2 C9 C17 124.3(3) . . ?
C18 C9 C17 120.6(3) . . ?
O1 C10 C22 124.5(3) . . ?
O1 C10 C7 114.7(3) . . ?
C22 C10 C7 120.8(3) . . ?
C7 C11 S1 114.9(3) . . ?
C15 C12 C13 120.8(4) . . ?
C16 C13 C12 119.9(4) . . ?
C32 C14 S3 112.9(4) . . ?
C12 C15 C8 119.2(4) . . ?
C12 C15 C29 118.1(4) . . ?
C8 C15 C29 122.7(4) . . ?
C13 C16 C6 121.1(4) . . ?
C23 C17 C9 119.6(4) . . ?
C9 C18 C24 118.2(3) . . ?
C9 C18 C25 121.2(3) . . ?
C24 C18 C25 120.6(4) . . ?
C21 C19 S2 108.9(3) . . ?
C28 C20 C7 121.7(4) . . ?
C19 C21 S1 113.7(3) . . ?
C31 C22 C10 119.9(4) . . ?
C30 C23 C17 120.7(4) . . ?
C30 C24 C18 120.9(4) . . ?
C18 C25 S3 109.7(3) . . ?
O1 C27 C6 107.3(3) . . ?
C31 C28 C20 119.2(4) . . ?
O2 C29 C15 108.4(3) . . ?
C23 C30 C24 120.0(4) . . ?
C28 C31 C22 120.8(4) . . ?
C14 C32 S2 112.8(4) . . ?
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
S1 C21 1.793(4) . ?
S1 C11 1.816(4) . ?
S3 C25 1.815(4) . ?
S3 C14 1.818(5) . ?
S2 C19 1.802(4) . ?
S2 C32 1.828(5) . ?
O1 C10 1.369(4) . ?
O1 C27 1.420(4) . ?
O2 C9 1.367(4) . ?
O2 C29 1.420(5) . ?
C6 C16 1.387(5) . ?
C6 C8 1.394(5) . ?
C6 C27 1.495(5) . ?
C7 C20 1.388(5) . ?
C7 C10 1.398(5) . ?
C7 C11 1.499(5) . ?
C8 C15 1.389(5) . ?
C9 C18 1.384(5) . ?
C9 C17 1.390(5) . ?
C10 C22 1.382(5) . ?
C12 C15 1.363(5) . ?
C12 C13 1.380(5) . ?
C13 C16 1.370(5) . ?
C14 C32 1.410(7) . ?
C15 C29 1.499(5) . ?
C17 C23 1.371(6) . ?
C18 C24 1.386(5) . ?
C18 C25 1.498(5) . ?
C19 C21 1.513(5) . ?
C20 C28 1.384(6) . ?
C22 C31 1.370(6) . ?
C23 C30 1.355(7) . ?
C24 C30 1.382(6) . ?
C28 C31 1.370(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661004
