#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101255.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_8101255
loop_
_publ_author_name
'Altmann, Reiner'
'Jurkschat, Klaus'
'Schürmann, Markus'
_publ_section_title
;
Crystal structure of bis[potassium 18-crown-6-1,2-bis(dimethylfluorostannyl) 
benzene fluoride] pentahydrate, 2{[K·18-Crown-6]⁺[O-C₆H₄(SnMe₂F)
₂·F]⁻⁻} · 5H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              309
_journal_page_last               311
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural
;
 2{[K&#x00B7;18-crown-6]^+^ 
[o-C~6~H~4~(SnMe~2~F)~2~&#x00B7;F]}^-^&#x00B7;5H~2~O
;
_chemical_formula_sum            'C44 H90 F6 K2 O17 Sn4'
_chemical_formula_weight         1558.12
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.007(1)
_cell_length_b                   21.319(1)
_cell_length_c                   18.343(1)
_cell_measurement_temperature    291(1)
_cell_volume                     6650.7(6)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.556
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21'
_cod_database_code               8101255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.12458(2) 0.574267(15) 0.78575(2) 0.05802(14) Uani 1 8 d d . . .
Sn2 Sn 0.16138(2) 0.419828(16) 0.69194(2) 0.06577(15) Uani 1 8 d d . . .
K1 K -0.02007(10) 0.2500 0.45389(9) 0.0631(5) Uani 1 4 c d S . .
K2 K 0.50940(13) 0.2500 0.52753(10) 0.0879(6) Uani 1 4 c d S . .
F1 F 0.05162(19) 0.65132(11) 0.79879(16) 0.0791(9) Uani 1 8 d d . . .
F2 F 0.12215(19) 0.35109(12) 0.62160(18) 0.0883(10) Uani 1 8 d d . . .
F3 F 0.19884(18) 0.49299(13) 0.76832(18) 0.0889(10) Uani 1 8 d d . . .
O1 O -0.0288(5) 0.2500 0.3026(3) 0.115(2) Uani 1 4 c d S . .
O2 O 0.0186(3) 0.2500 0.6001(3) 0.0800(16) Uani 1 4 c d S . .
O3 O 0.2228(4) 0.2500 0.6034(4) 0.105(2) Uani 1 4 c d S . .
O4 O 0.3521(5) 0.2500 0.5204(4) 0.216(5) Uani 1 4 c d S . .
O5 O 0.4085(4) 0.2500 0.3825(3) 0.110(2) Uani 1 4 c d S . .
O11 O 0.1387(3) 0.2500 0.4173(3) 0.0830(17) Uani 1 4 c d S . .
O12 O 0.0528(3) 0.13595(17) 0.4229(2) 0.0789(11) Uani 1 8 d d . . .
O13 O -0.0905(3) 0.13629(15) 0.4994(2) 0.0737(11) Uani 1 8 d d . . .
O14 O -0.1754(3) 0.2500 0.5112(3) 0.0712(15) Uani 1 4 c d S . .
O21 O 0.6235(3) 0.3160(2) 0.4397(3) 0.1130(15) Uani 1 8 d d . . .
O22 O 0.5242(3) 0.3801(2) 0.5329(3) 0.1094(16) Uani 1 8 d d . . .
O23 O 0.4837(4) 0.3165(3) 0.6582(3) 0.142(2) Uani 1 8 d d . . .
C1 C 0.0334(3) 0.5198(2) 0.7363(3) 0.0510(13) Uani 1 8 d d . . .
C2 C 0.0480(3) 0.4617(2) 0.7009(3) 0.0516(13) Uani 1 8 d d . . .
C3 C -0.0166(3) 0.4301(2) 0.6707(3) 0.0589(14) Uani 1 8 d d . . .
H3 H -0.0078 0.3931 0.6451 0.065(8) Uiso 1 8 d calc R . .
C4 C -0.0921(4) 0.4515(3) 0.6773(3) 0.0680(16) Uani 1 8 d d . . .
H4 H -0.1337 0.4285 0.6581 0.065(8) Uiso 1 8 d calc R . .
C5 C -0.1061(3) 0.5079(3) 0.7131(3) 0.0669(16) Uani 1 8 d d . . .
H5 H -0.1571 0.5230 0.7179 0.065(8) Uiso 1 8 d calc R . .
C6 C -0.0437(3) 0.5412(2) 0.7415(3) 0.0617(15) Uani 1 8 d d . . .
H6 H -0.0534 0.5791 0.7648 0.065(8) Uiso 1 8 d calc R . .
C7 C 0.2042(4) 0.6274(3) 0.7219(3) 0.094(2) Uani 1 8 d d . . .
H7A H 0.1765 0.6612 0.6988 0.162(5) Uiso 1 8 d calc R . .
H7B H 0.2273 0.6009 0.6854 0.162(5) Uiso 1 8 d calc R . .
H7C H 0.2448 0.6441 0.7527 0.162(5) Uiso 1 8 d calc R . .
C8 C 0.1459(4) 0.5674(2) 0.8989(3) 0.091(2) Uani 1 8 d d . . .
H8A H 0.0973 0.5590 0.9238 0.162(5) Uiso 1 8 d calc R . .
H8B H 0.1677 0.6061 0.9163 0.162(5) Uiso 1 8 d calc R . .
H8C H 0.1823 0.5338 0.9080 0.162(5) Uiso 1 8 d calc R . .
C9 C 0.2412(4) 0.4557(3) 0.6138(3) 0.104(2) Uani 1 8 d d . . .
H9A H 0.2126 0.4782 0.5769 0.162(5) Uiso 1 8 d calc R . .
H9B H 0.2695 0.4217 0.5918 0.162(5) Uiso 1 8 d calc R . .
H9C H 0.2776 0.4836 0.6373 0.162(5) Uiso 1 8 d calc R . .
C10 C 0.2000(4) 0.3543(3) 0.7705(4) 0.109(2) Uani 1 8 d d . . .
H10A H 0.1571 0.3272 0.7837 0.162(5) Uiso 1 8 d calc R . .
H10B H 0.2184 0.3761 0.8129 0.162(5) Uiso 1 8 d calc R . .
H10C H 0.2420 0.3296 0.7505 0.162(5) Uiso 1 8 d calc R . .
C11 C 0.1619(4) 0.1948(3) 0.3788(4) 0.104(2) Uani 1 8 d d . . .
H11A H 0.2185 0.1940 0.3724 0.162(5) Uiso 1 8 d calc R . .
H11B H 0.1373 0.1935 0.3312 0.162(5) Uiso 1 8 d calc R . .
C12 C 0.1354(5) 0.1390(3) 0.4245(4) 0.101(2) Uani 1 8 d d . . .
H12A H 0.1576 0.1006 0.4050 0.162(5) Uiso 1 8 d calc R . .
H12B H 0.1535 0.1439 0.4744 0.162(5) Uiso 1 8 d calc R . .
C13 C 0.0229(4) 0.0824(3) 0.4598(3) 0.087(2) Uani 1 8 d d . . .
H13A H 0.0408 0.0824 0.5101 0.162(5) Uiso 1 8 d calc R . .
H13B H 0.0420 0.0445 0.4365 0.162(5) Uiso 1 8 d calc R . .
C14 C -0.0632(5) 0.0839(2) 0.4576(3) 0.089(2) Uani 1 8 d d . . .
H14A H -0.0810 0.0878 0.4075 0.162(5) Uiso 1 8 d calc R . .
H14B H -0.0843 0.0453 0.4776 0.162(5) Uiso 1 8 d calc R . .
C15 C -0.1730(4) 0.1395(3) 0.5068(3) 0.0851(19) Uani 1 8 d d . . .
H15A H -0.1923 0.1015 0.5297 0.162(5) Uiso 1 8 d calc R . .
H15B H -0.1972 0.1430 0.4591 0.162(5) Uiso 1 8 d calc R . .
C16 C -0.1942(4) 0.1948(3) 0.5519(3) 0.0894(19) Uani 1 8 d d . . .
H16A H -0.2499 0.1940 0.5633 0.162(5) Uiso 1 8 d calc R . .
H16B H -0.1649 0.1942 0.5973 0.162(5) Uiso 1 8 d calc R . .
C21 C 0.6393(6) 0.2801(3) 0.3797(4) 0.168(4) Uani 1 8 d d . . .
H21A H 0.6021 0.2929 0.3425 0.162(5) Uiso 1 8 d calc R . .
H21B H 0.6908 0.2929 0.3625 0.162(5) Uiso 1 8 d calc R . .
C22 C 0.6001(5) 0.3764(4) 0.4282(5) 0.120(3) Uani 1 8 d d . . .
H22A H 0.5543 0.3765 0.3968 0.162(5) Uiso 1 8 d calc R . .
H22B H 0.6418 0.3989 0.4033 0.162(5) Uiso 1 8 d calc R . .
C23 C 0.5809(6) 0.4093(3) 0.4968(6) 0.132(3) Uani 1 8 d d . . .
H23A H 0.6275 0.4116 0.5271 0.162(5) Uiso 1 8 d calc R . .
H23B H 0.5643 0.4518 0.4858 0.162(5) Uiso 1 8 d calc R . .
C24 C 0.4989(6) 0.4106(4) 0.5946(5) 0.143(4) Uani 1 8 d d . . .
H24A H 0.4685 0.4471 0.5807 0.162(5) Uiso 1 8 d calc R . .
H24B H 0.5442 0.4249 0.6222 0.162(5) Uiso 1 8 d calc R . .
C25 C 0.4513(6) 0.3705(5) 0.6401(5) 0.140(3) Uani 1 8 d d . . .
H25A H 0.4385 0.3931 0.6845 0.162(5) Uiso 1 8 d calc R . .
H25B H 0.4023 0.3620 0.6149 0.162(5) Uiso 1 8 d calc R . .
C26 C 0.4448(7) 0.2792(3) 0.7077(5) 0.208(6) Uani 1 8 d d . . .
H26A H 0.4638 0.2917 0.7554 0.162(5) Uiso 1 8 d calc R . .
H26B H 0.3900 0.2917 0.7055 0.162(5) Uiso 1 8 d 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
Sn1 F1 2.073(3) . y
Sn1 C8 2.112(5) . y
Sn1 C7 2.118(5) . y
Sn1 C1 2.139(5) . y
Sn1 F3 2.168(3) . y
Sn2 F2 2.063(3) . y
Sn2 C10 2.112(6) . y
Sn2 C9 2.117(6) . y
Sn2 C2 2.131(5) . y
Sn2 F3 2.191(3) . y
K1 O2 2.762(5) . y
K1 O1 2.779(6) . y
K1 O11 2.782(6) . y
K1 O12 2.787(4) 7_565 ?
K1 O12 2.787(4) . y
K1 O13 2.830(4) . y
K1 O13 2.830(4) 7_565 ?
K1 O14 2.843(5) . y
K2 O4 2.678(8) . y
K2 O22 2.786(4) . y
K2 O22 2.786(4) 7_565 ?
K2 O23 2.819(5) . y
K2 O23 2.819(5) 7_565 ?
K2 O21 2.888(5) . y
K2 O21 2.888(5) 7_565 ?
K2 O5 3.165(7) . y
K2 C25 3.441(8) . ?
K2 C25 3.441(8) 7_565 ?
K2 C26 3.538(9) . ?
K2 C26 3.538(9) 7_565 ?
F2 O3 2.772(5) . y
F2 O2 2.811(4) . y
O3 O4 2.675(10) . y
O5 F1 2.691(4) 8_655 y
O11 C11 1.428(6) 7_565 ?
O11 C11 1.428(6) . ?
O12 C12 1.408(7) . ?
O12 C13 1.421(6) . ?
O13 C15 1.412(6) . ?
O13 C14 1.431(6) . ?
O14 C16 1.431(6) 7_565 ?
O14 C16 1.431(6) . ?
O21 C22 1.364(8) . ?
O21 C21 1.368(7) . ?
O22 C23 1.326(9) . ?
O22 C24 1.375(8) . ?
O23 C25 1.318(8) . ?
O23 C26 1.377(8) . ?
C1 C6 1.390(7) . ?
C1 C2 1.420(6) . ?
C2 C3 1.404(7) . ?
C3 C4 1.368(7) . ?
C4 C5 1.390(7) . ?
C5 C6 1.379(7) . ?
C11 C12 1.523(8) . ?
C13 C14 1.465(8) . ?
C15 C16 1.485(7) . ?
C21 C21 1.284(13) 7_565 ?
C22 C23 1.477(9) . ?
C24 C25 1.443(10) . ?
C26 C26 1.244(15) 7_565 ?
