Crystallography Open Database

Information card for entry 7111691

Preview

Coordinates	7111691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C115 H139 Mo2 N25 Ni3 O15
Calculated formula	C115 H96 Mo2 N25 Ni3 O15
SMILES	[Mo]12(C#[N][Ni]34([N]#C[Mo](C#[N][Ni]56([N]#C2)([n]2cc(c(c7ccc8c(c(c[n]5c8c27)C)C)C)C)[n]2cc(c(c5ccc7c(c(c[n]6c7c25)C)C)C)C)(C#[N][Ni]25([N]#C1)([n]1cc(c(c6ccc7c(c(c[n]2c7c16)C)C)C)C)[n]1cc(c(c2ccc6c(c(c[n]5c6c12)C)C)C)C)(C#N)(C#N)C#N)([n]1cc(c(c2ccc5c(c(c[n]3c5c12)C)C)C)C)[n]1cc(c(c2ccc3c(c(c[n]4c3c12)C)C)C)C)(C#N)(C#N)C#N.O.OC.OC.C(#N)C.OC.OC.O.CO.O.O.O.O.O.O.O.O
Title of publication	Trigonal bipyramidal magnetic molecules based on [MoIII(CN)6]3−
Authors of publication	Wang, Xin-Yi; Hilfiger, Matthew G.; Prosvirin, Andrey; Dunbar, Kim R.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4484 - 4486
a	19.394 ± 0.002 Å
b	25.236 ± 0.003 Å
c	24.423 ± 0.003 Å
α	90°
β	98.144 ± 0.002°
γ	90°
Cell volume	11833 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1779
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1924
Weighted residual factors for all reflections included in the refinement	0.2758
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111691.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 {}'	7111691.cif
96737	2014-01-29	cif/ Adding structures of 7111690, 7111691 via cif-deposit CGI script.	7111691.cif