Crystallography Open Database

Information card for entry 4302085

4302084 << 4302085 >> 4302086

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Coordinates	4302085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 B N3 O3 Re S3
Calculated formula	C14 H11 B N3 O3 Re S3
SMILES	[Re]1([S]=c2n(ccn2[BH2]n2c(=[S]1)sc1c2cccc1)C)(C#[O])(C#[O])C#[O]
Title of publication	Rhenium(I) Tricarbonyl Complexes with Poly(azolyl)borates Generated in Situ from an Organometallic Precursor Containing the B-H...Re Coordination Motif
Authors of publication	Margarida Videira; Carolina Moura; Amitabha Datta; António Paulo; Isabel C. Santos; I. Santos
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	4251 - 4257
a	7.1208 ± 0.0002 Å
b	9.596 ± 0.0004 Å
c	13.8327 ± 0.0004 Å
α	84.516 ± 0.004°
β	89.863 ± 0.001°
γ	68.333 ± 0.001°
Cell volume	873.85 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0294
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179058 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/20.	4302085.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302085.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4302085.cif