Crystallography Open Database

Information card for entry 4116507

Preview

Coordinates	4116507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H67 B2 N12 Sm
Calculated formula	C53 H67 B2 N12 Sm
SMILES	[Sm]1234567([n]8n(c(cc8C)C)[BH](n8[n]1c(cc8C)C)n1[n]2c(cc1C)C)([n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1nc(cc1C)C)[cH]1[cH]4[cH]5[cH]6[cH]71.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Unprecedented Transformation of a Hydrotris(pyrazolyl)borate Ligand at a Metal Center: Synthesis and Rearrangement of the First Mixed Tp/Cp Lanthanide Complex, Sm(TpMe2)2(Cp)
Authors of publication	I. Lopes; G. Y. Lin; A. Domingos; R. McDonald; N. Marques; J. Takats
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8110 - 8111
a	9.8344 ± 0.0011 Å
b	15.8217 ± 0.0016 Å
c	18.058 ± 0.002 Å
α	103.464 ± 0.002°
β	106.315 ± 0.002°
γ	90.169 ± 0.002°
Cell volume	2615.5 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1089
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116507.cif
72626	2013-01-23	cif/ Adding structures of 4116507 via cif-deposit CGI script.	4116507.cif