#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100453.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_8100453
loop_
_publ_author_name
'Hauptmann, Ralf'
'Fässler, Thomas F.'
_publ_section_title
;
Crystal structure of di[potassium(18-crown-6)]dipotassium nonastannide
(4--) --- diethylenediamine solvate (1:1.5), [K(C₁₂H₂₄O₆)]₂K₂
[Sn₉] · 1.5C₂N₂H₈
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              458
_journal_page_last               460
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural
' [K(C12 H24 O6)]2 K2 [Sn9]  &#x00B7; 1.5C2N2H8'
_chemical_formula_sum            'C27 H60 K4 N3 O12 Sn9'
_chemical_formula_weight         1843.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.410(2)
_cell_length_b                   25.659(5)
_cell_length_c                   20.636(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5380.1(19)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.276
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 -0.13270(3) 0.217033(14) -0.065210(16) 0.02973(8) Uani 1 4 e d . . .
Sn2 Sn -0.09448(3) 0.137950(11) 0.117389(17) 0.02581(7) Uani 1 4 e d . . .
Sn3 Sn 0.08440(3) 0.164471(12) 0.027710(16) 0.02650(7) Uani 1 4 e d . . .
Sn4 Sn -0.30870(3) 0.189771(12) 0.022546(16) 0.02566(7) Uani 1 4 e d . . .
Sn5 Sn -0.19510(3) 0.240919(11) 0.152127(15) 0.02264(7) Uani 1 4 e d . . .
Sn6 Sn -0.22483(3) 0.300511(12) 0.015330(17) 0.02719(7) Uani 1 4 e d . . .
Sn7 Sn 0.10970(3) 0.219017(12) 0.156244(15) 0.02372(7) Uani 1 4 e d . . .
Sn8 Sn 0.07890(3) 0.280206(12) 0.015049(16) 0.02591(7) Uani 1 4 e d . . .
Sn9 Sn -0.00857(3) 0.323089(12) 0.130734(17) 0.02654(7) Uani 1 4 e d . . .
K1 K 0.04256(12) 0.26606(5) 0.32694(6) 0.0399(3) Uani 1 4 e d . . .
K2 K 0.42244(13) 0.23068(7) 0.09613(7) 0.0583(4) Uani 1 4 e d . . .
K3 K 0.22097(10) 0.06936(4) 0.17349(5) 0.0271(2) Uani 1 4 e d . . .
K4 K -0.26976(10) 0.38034(4) 0.19937(5) 0.02564(19) Uani 1 4 e d . . .
O1 O 0.4241(4) 0.11289(13) 0.28394(19) 0.0357(8) Uani 1 4 e d . . .
O2 O 0.1967(4) 0.06940(13) 0.31112(17) 0.0353(8) Uani 1 4 e d . . .
O3 O 0.0793(4) -0.01222(13) 0.22785(18) 0.0341(8) Uani 1 4 e d . . .
O4 O 0.1104(4) -0.01653(13) 0.09583(18) 0.0342(8) Uani 1 4 e d . . .
O5 O 0.3449(4) 0.02159(15) 0.07134(19) 0.0393(8) Uani 1 4 e d . . .
O6 O 0.4705(4) 0.10591(17) 0.1545(2) 0.0438(9) Uani 1 4 e d . . .
O7 O -0.4615(3) 0.42778(13) 0.09315(18) 0.0327(7) Uani 1 4 e d . . .
O8 O -0.2116(3) 0.47034(12) 0.13263(16) 0.0274(7) Uani 1 4 e d . . .
O9 O -0.0698(3) 0.45312(13) 0.26318(16) 0.0303(7) Uani 1 4 e d . . .
O10 O -0.1158(3) 0.36385(13) 0.33489(16) 0.0304(7) Uani 1 4 e d . . .
O11 O -0.3859(3) 0.33474(13) 0.29671(17) 0.0307(7) Uani 1 4 e d . . .
O12 O -0.5403(3) 0.34331(14) 0.16399(18) 0.0340(8) Uani 1 4 e d . . .
C1 C 0.3629(7) 0.1337(2) 0.3329(3) 0.0458(14) Uani 1 4 e d . . .
H1A H 0.2981 0.1596 0.3133 0.055 Uiso 1 4 e calc R . .
H1B H 0.4280 0.1504 0.3674 0.055 Uiso 1 4 e calc R . .
C2 C 0.2982(6) 0.0905(2) 0.3615(3) 0.0413(13) Uani 1 4 e d . . .
H2A H 0.3623 0.0637 0.3787 0.050 Uiso 1 4 e calc R . .
H2B H 0.2616 0.1035 0.3977 0.050 Uiso 1 4 e calc R . .
C3 C 0.1331(7) 0.0263(2) 0.3342(3) 0.0440(14) Uani 1 4 e d . . .
H3A H 0.0984 0.0366 0.3722 0.053 Uiso 1 4 e calc R . .
H3B H 0.1954 -0.0018 0.3475 0.053 Uiso 1 4 e calc R . .
C4 C 0.0236(6) 0.0086(2) 0.2790(3) 0.0447(14) Uani 1 4 e d . . .
H4A H -0.0286 -0.0178 0.2951 0.054 Uiso 1 4 e calc R . .
H4B H -0.0334 0.0377 0.2622 0.054 Uiso 1 4 e calc R . .
C5 C -0.0197(6) -0.0323(2) 0.1747(3) 0.0384(12) Uani 1 4 e d . . .
H5A H -0.0773 -0.0044 0.1542 0.046 Uiso 1 4 e calc R . .
H5B H -0.0724 -0.0581 0.1915 0.046 Uiso 1 4 e calc R . .
C6 C 0.0463(6) -0.0566(2) 0.1248(3) 0.0424(13) Uani 1 4 e d . . .
H6A H 0.1102 -0.0822 0.1462 0.051 Uiso 1 4 e calc R . .
H6B H -0.0183 -0.0740 0.0907 0.051 Uiso 1 4 e calc R . .
C7 C 0.1635(6) -0.0359(2) 0.0420(3) 0.0414(13) Uani 1 4 e d . . .
H7A H 0.0928 -0.0474 0.0061 0.050 Uiso 1 4 e calc R . .
H7B H 0.2208 -0.0653 0.0568 0.050 Uiso 1 4 e calc R . .
C8 C 0.2392(6) 0.0067(2) 0.0184(3) 0.0438(13) Uani 1 4 e d . . .
H8A H 0.2734 -0.0052 -0.0192 0.053 Uiso 1 4 e calc R . .
H8B H 0.1822 0.0364 0.0042 0.053 Uiso 1 4 e calc R . .
C9 C 0.4286(6) 0.0593(2) 0.0515(3) 0.0464(15) Uani 1 4 e d . . .
H9A H 0.3776 0.0895 0.0330 0.056 Uiso 1 4 e calc R . .
H9B H 0.4699 0.0448 0.0177 0.056 Uiso 1 4 e calc R . .
C10 C 0.5314(6) 0.0750(2) 0.1107(3) 0.0484(15) Uani 1 4 e d . . .
H10A H 0.5717 0.0442 0.1338 0.058 Uiso 1 4 e calc R . .
H10B H 0.5995 0.0951 0.0967 0.058 Uiso 1 4 e calc R . .
C11 C 0.5638(5) 0.1262(2) 0.2089(3) 0.0459(15) Uani 1 4 e d . . .
H11A H 0.6202 0.1512 0.1933 0.055 Uiso 1 4 e calc R . .
H11B H 0.6185 0.0983 0.2316 0.055 Uiso 1 4 e calc R . .
C12 C 0.4922(6) 0.1523(2) 0.2557(3) 0.0465(15) Uani 1 4 e d . . .
H12A H 0.5542 0.1703 0.2905 0.056 Uiso 1 4 e calc R . .
H12B H 0.4302 0.1776 0.2321 0.056 Uiso 1 4 e calc R . .
C13 C -0.3903(5) 0.44693(18) 0.0465(2) 0.0307(10) Uani 1 4 e d . . .
H13A H -0.4506 0.4589 0.0066 0.037 Uiso 1 4 e calc R . .
H13B H -0.3356 0.4196 0.0344 0.037 Uiso 1 4 e calc R . .
C14 C -0.3065(5) 0.49115(18) 0.0790(2) 0.0303(10) Uani 1 4 e d . . .
H14A H -0.2633 0.5079 0.0474 0.036 Uiso 1 4 e calc R . .
H14B H -0.3604 0.5169 0.0951 0.036 Uiso 1 4 e calc R . .
C15 C -0.1348(5) 0.50961(19) 0.1710(3) 0.0333(11) Uani 1 4 e d . . .
H15A H -0.1876 0.5286 0.1965 0.040 Uiso 1 4 e calc R . .
H15B H -0.1031 0.5340 0.1423 0.040 Uiso 1 4 e calc R . .
C16 C -0.0209(5) 0.4838(2) 0.2169(3) 0.0353(11) Uani 1 4 e d . . .
H16A H 0.0267 0.4620 0.1917 0.042 Uiso 1 4 e calc R . .
H16B H 0.0392 0.5100 0.2401 0.042 Uiso 1 4 e calc R . .
C17 C 0.0337(5) 0.4273(2) 0.3089(3) 0.0343(11) Uani 1 4 e d . . .
H17A H 0.1023 0.4520 0.3276 0.041 Uiso 1 4 e calc R . .
H17B H 0.0718 0.4001 0.2863 0.041 Uiso 1 4 e calc R . .
C18 C -0.0244(6) 0.4041(2) 0.3628(3) 0.0371(12) Uani 1 4 e d . . .
H18A H 0.0449 0.3896 0.3972 0.044 Uiso 1 4 e calc R . .
H18B H -0.0694 0.4309 0.3825 0.044 Uiso 1 4 e calc R . .
C19 C -0.1927(5) 0.3477(2) 0.3813(2) 0.0326(11) Uani 1 4 e d . . .
H19A H -0.2356 0.3776 0.3959 0.039 Uiso 1 4 e calc R . .
H19B H -0.1361 0.3319 0.4198 0.039 Uiso 1 4 e calc R . .
C20 C -0.2931(5) 0.3094(2) 0.3481(3) 0.0331(11) Uani 1 4 e d . . .
H20A H -0.2505 0.2813 0.3295 0.040 Uiso 1 4 e calc R . .
H20B H -0.3381 0.2947 0.3804 0.040 Uiso 1 4 e calc R . .
C21 C -0.4909(5) 0.3003(2) 0.2686(3) 0.0366(12) Uani 1 4 e d . . .
H21A H -0.5295 0.2858 0.3034 0.044 Uiso 1 4 e calc R . .
H21B H -0.4579 0.2718 0.2459 0.044 Uiso 1 4 e calc R . .
C22 C -0.5922(5) 0.3304(2) 0.2206(3) 0.0402(13) Uani 1 4 e d . . .
H22A H -0.6714 0.3096 0.2071 0.048 Uiso 1 4 e calc R . .
H22B H -0.6147 0.3619 0.2415 0.048 Uiso 1 4 e calc R . .
C23 C -0.6291(5) 0.3747(2) 0.1177(3) 0.0430(13) Uani 1 4 e d . . .
H23A H -0.6555 0.4048 0.1401 0.052 Uiso 1 4 e calc R . .
H23B H -0.7073 0.3548 0.0986 0.052 Uiso 1 4 e calc R . .
C24 C -0.5630(6) 0.3919(2) 0.0646(3) 0.0407(13) Uani 1 4 e d . . .
H24A H -0.5255 0.3622 0.0462 0.049 Uiso 1 4 e calc R . .
H24B H -0.6259 0.4087 0.0291 0.049 Uiso 1 4 e calc R . .
C25 C -0.0067(6) 0.4750(2) 0.0179(3) 0.0376(12) Uani 1 4 e d . . .
H25A H -0.0010 0.4825 0.0646 0.045 Uiso 1 4 e calc R . .
H25B H -0.0928 0.4601 0.0001 0.045 Uiso 1 4 e calc R . .
C26 C -0.1565(8) 0.1644(3) 0.3926(4) 0.068(2) Uani 1 4 e d . . .
H26A H -0.1644 0.1421 0.4295 0.082 Uiso 1 4 e calc R . .
H26B H -0.2447 0.1704 0.3667 0.082 Uiso 1 4 e calc R . .
C27 C -0.0898(13) 0.1379(4) 0.3545(7) 0.140(6) Uani 1 4 e d . . .
H27A H -0.1539 0.1157 0.3261 0.168 Uiso 1 4 e calc R . .
H27B H -0.0308 0.1148 0.3842 0.168 Uiso 1 4 e calc R . .
N1 N 0.0934(5) 0.4370(2) 0.0121(3) 0.0561(15) Uani 1 4 e d . . .
H1C H 0.1518 0.4445 -0.0102 0.067 Uiso 1 4 e calc R . .
H1D H 0.0942 0.4071 0.0309 0.067 Uiso 1 4 e calc R . .
N2 N -0.1029(5) 0.2144(2) 0.4196(2) 0.0449(11) Uani 1 4 e d . . .
H2C H -0.0479 0.2093 0.4592 0.054 Uiso 1 4 e calc R . .
H2D H -0.1688 0.2352 0.4257 0.054 Uiso 1 4 e calc R . .
N3 N -0.0149(5) 0.16036(19) 0.3133(2) 0.0420(11) Uani 1 4 e d . . .
H3C H -0.0573 0.1548 0.2710 0.050 Uiso 1 4 e calc R . .
H3D H 0.0619 0.1430 0.3196 0.050 Uiso 1 4 e 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 Sn4 2.9271(8) . ?
Sn1 Sn8 2.9387(9) . ?
Sn1 Sn3 2.9528(10) . ?
Sn1 Sn6 2.9939(6) . ?
Sn1 K1 3.6466(18) 4_565 ?
Sn2 Sn4 2.9451(10) . ?
Sn2 Sn7 2.9574(7) . ?
Sn2 Sn3 2.9755(8) . ?
Sn2 Sn5 2.9863(6) . ?
Sn2 K3 3.6834(13) . ?
Sn3 Sn7 2.9597(7) . ?
Sn3 Sn8 2.9806(7) . ?
Sn3 K2 3.8862(18) . ?
Sn3 K3 3.8944(13) . ?
Sn4 Sn5 2.9826(8) . ?
Sn4 Sn6 2.9858(7) . ?
Sn4 K2 3.6179(15) 1_455 ?
Sn4 K1 4.1542(17) 4_565 ?
Sn5 Sn9 2.9637(6) . ?
Sn5 Sn6 3.1659(7) . ?
Sn5 Sn7 3.2053(8) . ?
Sn5 K4 3.8317(12) . ?
Sn5 K2 3.9057(17) 1_455 ?
Sn5 K1 3.9584(18) . ?
Sn6 Sn9 2.9570(11) . ?
Sn6 Sn8 3.2057(8) . ?
Sn7 Sn9 2.9398(7) . ?
Sn7 Sn8 3.2636(7) . ?
Sn7 K2 3.7394(16) . ?
Sn7 K1 3.9272(15) . ?
Sn7 K3 4.0043(13) . ?
Sn8 Sn9 2.9469(7) . ?
Sn8 K2 3.8212(18) . ?
Sn9 K4 3.6375(12) . ?
K1 N3 2.778(5) . ?
K1 N2 2.994(5) . ?
K1 O10 3.026(4) . ?
K1 Sn1 3.6466(18) 4_666 ?
K1 Sn4 4.1542(17) 4_666 ?
K1 K4 4.7305(19) . ?
K2 O12 3.198(4) 1_655 ?
K2 O6 3.419(5) . ?
K2 Sn4 3.6179(15) 1_655 ?
K2 Sn5 3.9057(17) 1_655 ?
K3 O4 2.819(4) . ?
K3 O6 2.867(4) . ?
K3 O2 2.906(4) . ?
K3 O3 2.921(3) . ?
K3 O5 2.965(4) . ?
K3 O1 2.970(4) . ?
K4 O11 2.814(3) . ?
K4 O8 2.821(3) . ?
K4 O9 2.892(4) . ?
K4 O7 2.893(4) . ?
K4 O12 2.911(4) . ?
K4 O10 2.936(4) . ?
O1 C1 1.411(7) . ?
O1 C12 1.429(6) . ?
O2 C2 1.419(7) . ?
O2 C3 1.423(6) . ?
O3 C4 1.415(6) . ?
O3 C5 1.428(6) . ?
O4 C6 1.426(6) . ?
O4 C7 1.432(6) . ?
O5 C9 1.422(7) . ?
O5 C8 1.425(7) . ?
O6 C11 1.416(7) . ?
O6 C10 1.449(7) . ?
O7 C13 1.424(6) . ?
O7 C24 1.427(6) . ?
O8 C15 1.417(6) . ?
O8 C14 1.418(6) . ?
O9 C16 1.415(6) . ?
O9 C17 1.431(6) . ?
O10 C19 1.436(6) . ?
O10 C18 1.437(6) . ?
O11 C20 1.427(6) . ?
O11 C21 1.427(6) . ?
O12 C23 1.425(7) . ?
O12 C22 1.429(6) . ?
O12 K2 3.198(4) 1_455 ?
C1 C2 1.484(9) . ?
C3 C4 1.496(9) . ?
C5 C6 1.492(8) . ?
C7 C8 1.491(9) . ?
C9 C10 1.493(10) . ?
C11 C12 1.500(9) . ?
C13 C14 1.498(7) . ?
C15 C16 1.501(8) . ?
C17 C18 1.500(7) . ?
C19 C20 1.488(7) . ?
C21 C22 1.494(9) . ?
C23 C24 1.483(9) . ?
C25 N1 1.450(7) . ?
C25 C25 1.505(10) 3_565 ?
C26 C27 1.341(10) . ?
C26 N2 1.461(8) . ?
C27 N3 1.397(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206122
