#------------------------------------------------------------------------------
#$Date: 2018-09-14 12:35:05 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051235.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_7051235
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, (C2 H4 N3)+ (Cl O4)-'
_chemical_formula_sum            'C22 H28 Cl N3 O10'
_chemical_formula_weight         529.92
_chemical_melting_point          226.5(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                 129.008(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7939(9)
_cell_length_b                   14.3421(9)
_cell_length_c                   11.9338(5)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2366.6(2)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.487
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '225-228' was changed to '226.5(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               7051235
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 0.03708(10) 0.02040(10) 0.15730(14) 0.0328(3) Uani 1 1 d . . .
C2 C 0.0310(4) 0.7786(4) 0.4068(7) 0.0305(13) Uani 1 1 d . . .
H2A H 0.0063 0.7855 0.3062 0.037 Uiso 1 1 calc R . .
H2B H 0.0536 0.8402 0.4546 0.037 Uiso 1 1 calc R . .
C3 C -0.0472(4) 0.7419(4) 0.4090(7) 0.0295(13) Uani 1 1 d . . .
H3A H -0.0217 0.7336 0.5098 0.035 Uiso 1 1 calc R . .
H3B H -0.1016 0.7867 0.3609 0.035 Uiso 1 1 calc R . .
C5 C -0.1638(4) 0.6224(4) 0.3128(7) 0.0304(13) Uani 1 1 d . . .
H5A H -0.2135 0.6721 0.2671 0.036 Uiso 1 1 calc R . .
H5B H -0.1477 0.6062 0.4064 0.036 Uiso 1 1 calc R . .
C6 C -0.2020(4) 0.5383(4) 0.2171(7) 0.0294(13) Uani 1 1 d . . .
H6A H -0.2655 0.5203 0.1890 0.035 Uiso 1 1 calc R . .
H6B H -0.2107 0.5525 0.1284 0.035 Uiso 1 1 calc R . .
C8 C -0.1500(4) 0.3863(4) 0.2124(6) 0.0222(11) Uani 1 1 d . . .
C9 C -0.2296(4) 0.3736(4) 0.0697(6) 0.0284(12) Uani 1 1 d . . .
H9 H -0.2795 0.4192 0.0206 0.034 Uiso 1 1 calc R . .
C10 C -0.2363(4) 0.2923(5) -0.0025(6) 0.0322(13) Uani 1 1 d . . .
H10 H -0.2900 0.2838 -0.1015 0.039 Uiso 1 1 calc R . .
C11 C -0.1652(4) 0.2250(4) 0.0699(6) 0.0299(13) Uani 1 1 d . . .
H11 H -0.1706 0.1702 0.0206 0.036 Uiso 1 1 calc R . .
C12 C -0.0856(4) 0.2368(4) 0.2145(6) 0.0278(12) Uani 1 1 d . . .
H12 H -0.0371 0.1901 0.2643 0.033 Uiso 1 1 calc R . .
C13 C -0.0780(4) 0.3176(4) 0.2855(6) 0.0209(10) Uani 1 1 d . . .
C15 C 0.0806(4) 0.2766(4) 0.4993(7) 0.0271(12) Uani 1 1 d . . .
H15A H 0.0986 0.2660 0.4369 0.033 Uiso 1 1 calc R . .
H15B H 0.0650 0.2156 0.5191 0.033 Uiso 1 1 calc R . .
C16 C 0.1625(4) 0.3215(4) 0.6374(6) 0.0270(12) Uani 1 1 d . . .
H16A H 0.1432 0.3348 0.6976 0.032 Uiso 1 1 calc R . .
H16B H 0.2189 0.2790 0.6918 0.032 Uiso 1 1 calc R . .
C18 C 0.2783(4) 0.4448(4) 0.7295(6) 0.0282(12) Uani 1 1 d . . .
H18A H 0.3268 0.3945 0.7836 0.034 Uiso 1 1 calc R . .
H18B H 0.2691 0.4753 0.7945 0.034 Uiso 1 1 calc R . .
C19 C 0.3125(4) 0.5144(4) 0.6776(6) 0.0281(12) Uani 1 1 d . . .
H19A H 0.3754 0.5411 0.7600 0.034 Uiso 1 1 calc R . .
H19B H 0.3207 0.4846 0.6111 0.034 Uiso 1 1 calc R . .
C21 C 0.2566(4) 0.6601(4) 0.5488(6) 0.0242(11) Uani 1 1 d . . .
C22 C 0.3353(4) 0.6685(4) 0.5527(6) 0.0280(12) Uani 1 1 d . . .
H22 H 0.3826 0.6204 0.5942 0.034 Uiso 1 1 calc R . .
C23 C 0.3456(5) 0.7474(5) 0.4957(6) 0.0325(13) Uani 1 1 d . . .
H23 H 0.4008 0.7544 0.5009 0.039 Uiso 1 1 calc R . .
C24 C 0.2754(4) 0.8153(5) 0.4319(6) 0.0313(13) Uani 1 1 d . . .
H24 H 0.2822 0.8684 0.3913 0.038 Uiso 1 1 calc R . .
C25 C 0.1955(5) 0.8082(4) 0.4253(6) 0.0303(13) Uani 1 1 d . . .
H25 H 0.1483 0.8563 0.3825 0.036 Uiso 1 1 calc R . .
C26 C 0.1851(4) 0.7290(4) 0.4827(6) 0.0249(12) Uani 1 1 d . . .
C29 C 0.0725(4) 0.4439(4) 0.1439(6) 0.0293(12) Uani 1 1 d . . .
H29 H 0.0798 0.4186 0.0777 0.035 Uiso 1 1 calc R . .
C31 C 0.0219(5) 0.5299(4) 0.2328(7) 0.0294(13) Uani 1 1 d . . .
H31 H -0.0112 0.5748 0.2459 0.035 Uiso 1 1 calc R . .
O1 O 0.1086(3) 0.7128(3) 0.4823(4) 0.0280(9) Uani 1 1 d . . .
O4 O -0.0799(3) 0.6544(3) 0.3350(4) 0.0264(9) Uani 1 1 d . . .
O7 O -0.1346(3) 0.4636(3) 0.2936(4) 0.0243(8) Uani 1 1 d . . .
O14 O -0.0026(3) 0.3381(3) 0.4276(4) 0.0242(8) Uani 1 1 d . . .
O17 O 0.1879(3) 0.4066(3) 0.6056(4) 0.0267(8) Uani 1 1 d . . .
O20 O 0.2399(3) 0.5862(3) 0.6041(4) 0.0270(9) Uani 1 1 d . . .
O101 O 0.0369(4) 0.0025(4) 0.2743(6) 0.0548(14) Uani 1 1 d . . .
O102 O 0.1020(4) 0.0960(5) 0.1937(6) 0.0681(18) Uani 1 1 d . . .
O103 O -0.0581(4) 0.0471(4) 0.0332(6) 0.0564(14) Uani 1 1 d . . .
O104 O 0.0687(6) -0.0594(5) 0.1282(8) 0.086(2) Uani 1 1 d . . .
N27 N 0.0874(3) 0.4703(4) 0.3291(5) 0.0275(10) Uani 1 1 d . . .
H27 H 0.1080 0.4665 0.4180 0.033 Uiso 1 1 calc R . .
N28 N 0.1191(4) 0.4159(4) 0.2749(6) 0.0333(11) Uani 1 1 d . . .
N30 N 0.0111(3) 0.5152(4) 0.1136(5) 0.0301(11) Uani 1 1 d . . .
H30 H -0.0279 0.5453 0.0313 0.036 Uiso 1 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
Cl1 O104 1.412(6) . ?
Cl1 O101 1.421(5) . ?
Cl1 O103 1.432(5) . ?
Cl1 O102 1.437(6) . ?
C2 O1 1.429(7) . ?
C2 C3 1.503(9) . ?
C3 O4 1.430(7) . ?
C5 O4 1.419(7) . ?
C5 C6 1.498(9) . ?
C6 O7 1.428(7) . ?
C8 C9 1.380(8) . ?
C8 O7 1.382(7) . ?
C8 C13 1.402(8) . ?
C9 C10 1.411(9) . ?
C10 C11 1.378(9) . ?
C11 C12 1.392(8) . ?
C12 C13 1.390(8) . ?
C13 O14 1.378(6) . ?
C15 O14 1.451(6) . ?
C15 C16 1.494(9) . ?
C16 O17 1.433(7) . ?
C18 O17 1.442(7) . ?
C18 C19 1.491(8) . ?
C19 O20 1.440(7) . ?
C21 O20 1.377(7) . ?
C21 C22 1.377(8) . ?
C21 C26 1.398(8) . ?
C22 C23 1.390(9) . ?
C23 C24 1.375(9) . ?
C24 C25 1.378(9) . ?
C25 C26 1.397(8) . ?
C26 O1 1.379(7) . ?
C29 N28 1.288(8) . ?
C29 N30 1.368(8) . ?
C31 N27 1.312(8) . ?
C31 N30 1.327(8) . ?
N27 N28 1.344(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142485
