Crystallography Open Database

Information card for entry 8101695

Preview

Coordinates	8101695.cif

Structure parameters

Chemical name	[K([2.2.2]crypt)]4[Sn9Mo(CO)3](C2H8N2)2
Formula	C79 H160 K4 Mo N12 O27 Sn9
Calculated formula	C79 H160 K4 Mo N12 O27 Sn9
SMILES	C(#[O])[Mo]123(C#[O])(C#[O])[Sn]456[Sn]78[Sn]9%10[Sn]%1147[Sn]479[Sn]9%10[Sn]27([Sn]15%114)[Sn]3689.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781.C(CN)N.C(CN)N
Title of publication	Crystal structure of tetrakis[([2.2.2]crypt)potassium]tricarbonylmolybdenum (0) nonastannide ethylenediamine disolvate, [K(C~18~H~36~O~6~N~2~)] ~4~[Mo(CO)~3~Sn~9~] · 2C~2~H~8~N~2~
Authors of publication	L. Yong; S. D. Hoffmann; T. F. Fässler
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2005
Journal volume	220
Journal issue	1
Pages of publication	53 - 57
a	15.4208 ± 0.0001 Å
b	16.2851 ± 0.0001 Å
c	25.94 ± 0.0002 Å
α	80.2284 ± 0.0003°
β	79.1115 ± 0.0003°
γ	63.2406 ± 0.0002°
Cell volume	5685.23 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101695.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	8101695.cif
107925	2014-03-23	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101695.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101695.cif
12434	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101695 via cif-deposit CGI script.	8101695.cif