Crystallography Open Database

Information card for entry 4082244

Preview

Coordinates	4082244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H50 B20 O2 Rh2 Se4 W
Calculated formula	C26 H50 B20 O2 Rh2 Se4 W
SMILES	[W]1234([Rh]56789([Se]1[C]1%10%11%12[BH]%13%14%15[BH]%16%17%11[BH]%11%18%10[BH]%10%191[BH]1%20%21[BH]%22%13([BH]%13%14%17[BH]%14%16%18[BH]%11%101[BH]%20%22%13%14)[C]%12%15%19%21[Se]25)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)([Rh]12567([Se]3[C]389%10[BH]%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%203([BH]3%21%18[BH]%18%15%17[BH]%15%12%14[BH]%128%11[BH]9%203[BH]%21%18%15%12)[C]%10%13%16%19[Se]41)[c]1([c]2([c]5([c]6([c]71C)C)C)C)C)(C#[O])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	27.721 ± 0.009 Å
b	13.841 ± 0.005 Å
c	25.617 ± 0.009 Å
α	90°
β	114.495 ± 0.004°
γ	90°
Cell volume	8944 ± 5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0993
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	0.723
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4076106
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	4082244.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.	4082244.cif
153759	2015-08-28	cif/4 Fixing some Z values and formulae	4082244.cif
99244	2014-01-30	cif/ Adding structures of 4082244 via cif-deposit CGI script.	4082244.cif