Crystallography Open Database

Information card for entry 4301498

Preview

Coordinates	4301498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H112 B3 Er3 N27 O2
Calculated formula	C86 H112 B3 Er3 N27 O2
SMILES	[Er]1234567([n]8n([BH](n9[n]1c(cc9C)C)n1[n]2c(cc1C)C)c(C)cc8C)([n]1[nH][n]([Er]289%10%11%12([n]%13n([BH](n%14[n]2c(cc%14C)C)n2[n]8c(cc2C)C)c(C)cc%13C)([n]2[nH][n]([Er]8%13%14%15%16%17([n]%18n([BH](n%19[n]8c(cc%19C)C)n8[n]%13c(cc8C)C)c(C)cc%18C)([n]8[nH][n]3c3ccccc83)[cH]3[cH]%14[cH]%15[cH]%16[cH]%173)c3ccccc23)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)c2ccccc12)[cH]1[cH]7[cH]6[cH]5[cH]41.O1CCCC1.O1CCCC1
Title of publication	Synthesis of Mixed Cp/TpMe2 Lanthanide Complexes from Lanthanocene Precursors and their Structures and Reactivities
Authors of publication	Fuyan Han; Jie Zhang; Yanan Han; Zhengxing Zhang; Zhenxia Chen; Linhong Weng; Xigeng Zhou
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1774 - 1781
a	14.693 ± 0.005 Å
b	22.729 ± 0.007 Å
c	28.708 ± 0.009 Å
α	90°
β	100.926 ± 0.004°
γ	90°
Cell volume	9413 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0759
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179052 (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 4/30/14.	4301498.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301498.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301498.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301498.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301498.cif