Crystallography Open Database

Information card for entry 4082245

Preview

Coordinates	4082245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 B10 O6 Rh Se2 W
Calculated formula	C18 H25 B10 O6 Rh Se2 W
SMILES	[Rh]12345([Se][C]6789[BH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[BH]8%17%15[BH]%15%146[BH]6%11%13[BH]%11%13%10[BH]78([BH]%17%156%11)[C]9%12%16%13[Se]1[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#[O]
Title of publication	Heteronuclear Tungsten and Cobalt Derivatives of the 16-Electron Half-Sandwich Complex Cp*Rh[E2C2(B10H10)] (E = S, Se)
Authors of publication	Cai, Shuyi; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	22
Pages of publication	5280
a	11.273 ± 0.003 Å
b	14.837 ± 0.004 Å
c	19.172 ± 0.006 Å
α	68.45 ± 0.005°
β	80.684 ± 0.005°
γ	89.393 ± 0.005°
Cell volume	2939 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1312
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	0.755
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4076109
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	4082245.cif
178711	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22.	4082245.cif
153759	2015-08-28	cif/4 Fixing some Z values and formulae	4082245.cif
99245	2014-01-30	cif/ Adding structures of 4082245 via cif-deposit CGI script.	4082245.cif