#------------------------------------------------------------------------------
#$Date: 2018-06-07 07:44:05 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020197.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_4020197
loop_
_publ_author_name
'Perumal Rajakumar'
'Manickam Dhanasekaran'
'Subramaniyan Selvam'
'Paduthapillai Gopal Aravindan'
'Devadasan Velmurugan'
_publ_section_title
;
7,15,19,22-Tetramethoxy-1,3,10,12-Tetrathiatricyclo[14.2.2.2^19,20^] Docosa 5,
7,14,16,19,21-Hexane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3267
_journal_page_last               3270
_journal_paper_doi               10.1021/jo047922v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C22 H28 O4 S4'
_chemical_formula_weight         484.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                97.39(4)
_cell_angle_beta                 90.96(3)
_cell_angle_gamma                103.47(3)
_cell_formula_units_Z            2
_cell_length_a                   9.109(2)
_cell_length_b                   10.048(6)
_cell_length_c                   13.347(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1176.8(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.368
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

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_database_code               4020197
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84335(7) 0.78241(6) 0.02774(4) 0.04797(16) Uani 1 d . . .
S2 S 0.96321(6) 1.02988(7) 0.18286(5) 0.05043(17) Uani 1 d . . .
S3 S 0.16132(6) 0.78951(6) 0.42904(5) 0.04804(16) Uani 1 d . . .
S4 S 0.09879(7) 0.49699(6) 0.32426(5) 0.05323(17) Uani 1 d . . .
O1 O 0.2389(2) 0.6067(2) 0.04631(17) 0.0698(6) Uani 1 d . . .
O2 O 0.7083(2) 0.5385(2) 0.28648(15) 0.0609(5) Uani 1 d . . .
O3 O 0.5493(2) 1.1075(2) 0.20665(14) 0.0592(5) Uani 1 d . . .
O4 O 0.64104(17) 0.78112(19) 0.49618(13) 0.0504(4) Uani 1 d . . .
C1 C 0.3583(3) 0.5905(2) 0.10442(18) 0.0478(5) Uani 1 d . . .
C2 C 0.3215(2) 0.5096(2) 0.18172(18) 0.0445(5) Uani 1 d . . .
C3 C 0.4377(3) 0.4924(2) 0.24374(18) 0.0464(5) Uani 1 d . . .
H3 H 0.4144 0.4400 0.2964 0.056 Uiso 1 calc R . .
C4 C 0.5879(2) 0.5517(2) 0.22882(17) 0.0445(5) Uani 1 d . . .
C5 C 0.6254(2) 0.6299(2) 0.14871(17) 0.0426(4) Uani 1 d . . .
C6 C 0.5100(3) 0.6491(2) 0.08775(18) 0.0479(5) Uani 1 d . . .
H6 H 0.5331 0.7014 0.0350 0.057 Uiso 1 calc R . .
C7 C 0.7921(3) 0.6871(3) 0.1340(2) 0.0493(5) Uani 1 d . . .
H7A H 0.8406 0.6103 0.1273 0.059 Uiso 1 calc R . .
H7B H 0.8350 0.7474 0.1953 0.059 Uiso 1 calc R . .
C8 C 0.8239(3) 0.9496(2) 0.08130(17) 0.0467(5) Uani 1 d . . .
H8A H 0.7237 0.9412 0.1070 0.056 Uiso 1 calc R . .
H8B H 0.8335 1.0088 0.0286 0.056 Uiso 1 calc R . .
C9 C 0.8510(3) 1.1223(2) 0.26443(17) 0.0468(5) Uani 1 d . . .
H9A H 0.9155 1.1780 0.3204 0.056 Uiso 1 calc R . .
H9B H 0.8133 1.1845 0.2264 0.056 Uiso 1 calc R . .
C10 C 0.7183(2) 1.0280(2) 0.30634(15) 0.0393(4) Uani 1 d . . .
C11 C 0.7442(2) 0.9446(2) 0.37824(16) 0.0399(4) Uani 1 d . . .
H11 H 0.8431 0.9437 0.3962 0.048 Uiso 1 calc R . .
C12 C 0.6252(2) 0.8632(2) 0.42330(15) 0.0377(4) Uani 1 d . . .
C13 C 0.4758(2) 0.8634(2) 0.39792(14) 0.0358(4) Uani 1 d . . .
C14 C 0.4496(2) 0.9440(2) 0.32528(15) 0.0397(4) Uani 1 d . . .
H14 H 0.3508 0.9442 0.3069 0.048 Uiso 1 calc R . .
C15 C 0.5699(2) 1.0254(2) 0.27914(15) 0.0402(4) Uani 1 d . . .
C16 C 0.3517(2) 0.7768(2) 0.45336(16) 0.0411(4) Uani 1 d . . .
H16A H 0.3756 0.8020 0.5254 0.049 Uiso 1 calc R . .
H16B H 0.3550 0.6807 0.4366 0.049 Uiso 1 calc R . .
C17 C 0.1134(3) 0.6777(3) 0.3120(2) 0.0531(5) Uani 1 d . . .
H17A H 0.1897 0.7061 0.2642 0.064 Uiso 1 calc R . .
H17B H 0.0177 0.6874 0.2848 0.064 Uiso 1 calc R . .
C18 C 0.1592(3) 0.4412(3) 0.2004(2) 0.0528(5) Uani 1 d . . .
H18A H 0.1478 0.3420 0.1926 0.063 Uiso 1 calc R . .
H18B H 0.0933 0.4609 0.1492 0.063 Uiso 1 calc R . .
C19 C 0.2692(4) 0.6985(4) -0.0279(3) 0.0726(8) Uani 1 d . . .
H19A H 0.1762 0.6995 -0.0624 0.109 Uiso 1 calc R . .
H19B H 0.3359 0.6680 -0.0758 0.109 Uiso 1 calc R . .
H19C H 0.3159 0.7899 0.0046 0.109 Uiso 1 calc R . .
C20 C 0.6765(3) 0.4529(3) 0.3648(2) 0.0644(7) Uani 1 d . . .
H20A H 0.7693 0.4518 0.3995 0.097 Uiso 1 calc R . .
H20B H 0.6269 0.3606 0.3357 0.097 Uiso 1 calc R . .
H20C H 0.6120 0.4887 0.4118 0.097 Uiso 1 calc R . .
C21 C 0.3994(4) 1.1073(4) 0.1781(3) 0.0737(9) Uani 1 d . . .
H21A H 0.4001 1.1682 0.1282 0.111 Uiso 1 calc R . .
H21B H 0.3496 1.1381 0.2364 0.111 Uiso 1 calc R . .
H21C H 0.3464 1.0153 0.1504 0.111 Uiso 1 calc R . .
C22 C 0.7898(3) 0.7837(3) 0.5303(3) 0.0692(8) Uani 1 d . . .
H22A H 0.7859 0.7228 0.5805 0.104 Uiso 1 calc R . .
H22B H 0.8397 0.8761 0.5592 0.104 Uiso 1 calc R . .
H22C H 0.8447 0.7541 0.4743 0.104 Uiso 1 calc R . .
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 C8 1.788(3) . ?
S1 C7 1.819(2) . ?
S2 C8 1.812(2) . ?
S2 C9 1.820(3) . ?
S3 C17 1.786(3) . ?
S3 C16 1.796(2) . ?
S4 C18 1.813(3) . ?
S4 C17 1.818(3) . ?
O1 C1 1.377(3) . ?
O1 C19 1.426(4) . ?
O2 C4 1.371(3) . ?
O2 C20 1.429(3) . ?
O3 C15 1.387(3) . ?
O3 C21 1.411(3) . ?
O4 C12 1.380(2) . ?
O4 C22 1.416(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.389(3) . ?
C2 C18 1.517(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.382(3) . ?
C5 C7 1.519(3) . ?
C9 C10 1.515(3) . ?
C10 C15 1.387(3) . ?
C10 C11 1.403(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.392(3) . ?
C13 C16 1.523(3) . ?
C14 C15 1.408(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9561081
