#------------------------------------------------------------------------------
#$Date: 2018-09-14 12:35:05 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051236.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_7051236
loop_
_publ_author_name
'Kiviniemi, Sari'
'Nissinen, Maija'
'Lämsä, Markku T.'
'Jalonen, Jorma'
'Rissanen, Kari'
'Pursiainen, Jouni'
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C20 H24 O6, (C3 H4 N S)+ (Cl O4)-'
_chemical_formula_sum            'C23 H28 Cl N O10 S'
_chemical_formula_weight         545.97
_chemical_melting_point          214.5(15)
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.535(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.840(1)
_cell_length_b                   14.251(1)
_cell_length_c                   12.3267(6)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2417.0(2)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.500
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '213-216' was changed to '214.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7051236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Cl1 Cl -0.50227(7) -0.02302(9) -0.45342(11) 0.0366(3) Uani 1 1 d . . .
C2 C -0.5113(3) -0.7770(3) -0.2023(5) 0.0310(10) Uani 1 1 d . . .
H2A H -0.4933 -0.8413 -0.1630 0.037 Uiso 1 1 calc R . .
H2B H -0.5335 -0.7792 -0.2992 0.037 Uiso 1 1 calc R . .
C3 C -0.5904(3) -0.7396(4) -0.2039(5) 0.0341(10) Uani 1 1 d . . .
H3A H -0.6452 -0.7846 -0.2520 0.041 Uiso 1 1 calc R . .
H3B H -0.5656 -0.7311 -0.1063 0.041 Uiso 1 1 calc R . .
C5 C -0.7112(3) -0.6207(3) -0.3085(5) 0.0319(10) Uani 1 1 d . . .
H5A H -0.6994 -0.6032 -0.2210 0.038 Uiso 1 1 calc R . .
H5B H -0.7599 -0.6718 -0.3549 0.038 Uiso 1 1 calc R . .
C6 C -0.7479(3) -0.5384(3) -0.4036(5) 0.0316(10) Uani 1 1 d . . .
H6A H -0.7517 -0.5536 -0.4853 0.038 Uiso 1 1 calc R . .
H6B H -0.8139 -0.5216 -0.4388 0.038 Uiso 1 1 calc R . .
C8 C -0.6946(3) -0.3839(3) -0.4054(4) 0.0254(9) Uani 1 1 d . . .
C9 C -0.7720(3) -0.3728(3) -0.5469(4) 0.0305(10) Uani 1 1 d . . .
H9 H -0.8225 -0.4182 -0.5965 0.037 Uiso 1 1 calc R . .
C10 C -0.7745(3) -0.2930(4) -0.6159(5) 0.0333(10) Uani 1 1 d . . .
H10 H -0.8265 -0.2852 -0.7137 0.040 Uiso 1 1 calc R . .
C11 C -0.7034(3) -0.2262(3) -0.5446(5) 0.0333(10) Uani 1 1 d . . .
H11 H -0.7069 -0.1720 -0.5925 0.040 Uiso 1 1 calc R . .
C12 C -0.6254(3) -0.2378(4) -0.4012(5) 0.0320(10) Uani 1 1 d . . .
H12 H -0.5753 -0.1920 -0.3522 0.038 Uiso 1 1 calc R . .
C13 C -0.6211(3) -0.3153(3) -0.3313(4) 0.0280(9) Uani 1 1 d . . .
C15 C -0.4637(3) -0.2745(3) -0.1173(5) 0.0315(10) Uani 1 1 d . . .
H15A H -0.4799 -0.2134 -0.0985 0.038 Uiso 1 1 calc R . .
H15B H -0.4445 -0.2629 -0.1759 0.038 Uiso 1 1 calc R . .
C16 C -0.3816(3) -0.3192(3) 0.0182(5) 0.0315(10) Uani 1 1 d . . .
H16A H -0.3262 -0.2750 0.0737 0.038 Uiso 1 1 calc R . .
H16B H -0.4022 -0.3350 0.0739 0.038 Uiso 1 1 calc R . .
C18 C -0.2635(3) -0.4389(3) 0.1128(4) 0.0304(10) Uani 1 1 d . . .
H18A H -0.2743 -0.4665 0.1756 0.036 Uiso 1 1 calc R . .
H18B H -0.2150 -0.3880 0.1643 0.036 Uiso 1 1 calc R . .
C19 C -0.2272(3) -0.5126(3) 0.0699(5) 0.0307(10) Uani 1 1 d . . .
H19A H -0.2225 -0.4868 -0.0002 0.037 Uiso 1 1 calc R . .
H19B H -0.1619 -0.5342 0.1526 0.037 Uiso 1 1 calc R . .
C21 C -0.2821(3) -0.6596(3) -0.0525(4) 0.0288(10) Uani 1 1 d . . .
C22 C -0.2048(3) -0.6656(3) -0.0533(4) 0.0296(10) Uani 1 1 d . . .
H22 H -0.1559 -0.6185 -0.0088 0.036 Uiso 1 1 calc R . .
C23 C -0.1993(3) -0.7416(4) -0.1200(5) 0.0358(11) Uani 1 1 d . . .
H23 H -0.1463 -0.7462 -0.1203 0.043 Uiso 1 1 calc R . .
C24 C -0.2699(3) -0.8092(4) -0.1847(5) 0.0364(11) Uani 1 1 d . . .
H24 H -0.2652 -0.8607 -0.2289 0.044 Uiso 1 1 calc R . .
C25 C -0.3481(3) -0.8032(3) -0.1863(4) 0.0314(10) Uani 1 1 d . . .
H25 H -0.3973 -0.8500 -0.2327 0.038 Uiso 1 1 calc R . .
C26 C -0.3543(3) -0.7289(3) -0.1200(4) 0.0241(9) Uani 1 1 d . . .
C28 C -0.4655(3) -0.5544(4) 0.0360(5) 0.0369(11) Uani 1 1 d . . .
H28 H -0.4481 -0.5873 -0.0120 0.044 Uiso 1 1 calc R A 1
C30 C -0.5489(3) -0.4500(4) 0.0597(4) 0.0330(10) Uani 1 1 d . . .
H30 H -0.5956 -0.4020 0.0288 0.040 Uiso 1 1 calc R B 1
O1 O -0.4288(2) -0.7149(2) -0.1160(3) 0.0323(7) Uani 1 1 d . . .
O4 O -0.6229(2) -0.6516(2) -0.2762(3) 0.0306(7) Uani 1 1 d . . .
O7 O -0.6822(2) -0.4603(2) -0.3261(3) 0.0288(7) Uani 1 1 d . . .
O14 O -0.54697(19) -0.3352(2) -0.1909(3) 0.0275(7) Uani 1 1 d . . .
O17 O -0.3526(2) -0.4023(2) -0.0110(3) 0.0296(7) Uani 1 1 d . . .
O20 O -0.2950(2) -0.5894(2) 0.0100(3) 0.0299(7) Uani 1 1 d . . .
O101 O -0.5028(3) -0.0059(3) -0.3396(4) 0.0592(11) Uani 1 1 d . . .
O102 O -0.4420(3) -0.1028(3) -0.4215(4) 0.0630(12) Uani 1 1 d . . .
O103 O -0.5992(3) -0.0431(3) -0.5781(4) 0.0611(11) Uani 1 1 d . . .
O104 O -0.4635(4) 0.0565(3) -0.4730(5) 0.0742(14) Uani 1 1 d . . .
N29 N -0.5349(3) -0.4894(3) -0.0261(4) 0.0346(9) Uani 1 1 d . C .
H29 H -0.5687 -0.4735 -0.1150 0.041 Uiso 1 1 calc R . .
S27 S -0.41537(13) -0.57226(15) 0.19316(17) 0.0406(6) Uani 0.561(6) 1 d P C 1
C31 C -0.48295(14) -0.48887(16) 0.2128(2) 0.0359(7) Uani 0.561(6) 1 d P C 1
H31 H -0.4793 -0.4738 0.2912 0.043 Uiso 0.561(6) 1 calc PR C 1
S27B S -0.48295(14) -0.48887(16) 0.2128(2) 0.0359(7) Uani 0.439(6) 1 d P C 2
C31B C -0.41537(13) -0.57226(15) 0.19316(17) 0.0406(6) Uani 0.439(6) 1 d P C 2
H31B H -0.3646 -0.6142 0.2592 0.049 Uiso 0.439(6) 1 calc PR C 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
Cl1 O104 1.426(4) . ?
Cl1 O101 1.429(3) . ?
Cl1 O103 1.432(4) . ?
Cl1 O102 1.437(4) . ?
C2 O1 1.445(5) . ?
C2 C3 1.497(6) . ?
C3 O4 1.430(6) . ?
C5 O4 1.426(5) . ?
C5 C6 1.484(7) . ?
C6 O7 1.449(5) . ?
C8 C9 1.381(6) . ?
C8 O7 1.384(5) . ?
C8 C13 1.409(6) . ?
C9 C10 1.404(7) . ?
C10 C11 1.367(7) . ?
C11 C12 1.399(6) . ?
C12 C13 1.373(6) . ?
C13 O14 1.382(5) . ?
C15 O14 1.437(5) . ?
C15 C16 1.492(7) . ?
C16 O17 1.427(5) . ?
C18 O17 1.428(5) . ?
C18 C19 1.496(6) . ?
C19 O20 1.439(5) . ?
C21 O20 1.368(5) . ?
C21 C22 1.387(6) . ?
C21 C26 1.401(6) . ?
C22 C23 1.400(7) . ?
C23 C24 1.368(7) . ?
C24 C25 1.387(6) . ?
C25 C26 1.384(6) . ?
C26 O1 1.375(5) . ?
C28 N29 1.330(6) . ?
C28 S27 1.553(5) . ?
C30 N29 1.354(6) . ?
C30 C31 1.558(5) . ?
S27 C31 1.816(3) . ?
