Crystallography Open Database

Information card for entry 7020709

7020708 << 7020709 >> 7020710

Preview

Coordinates	7020709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 B2 Cl2 Fe Zr2
Calculated formula	C30 H34 B2 Cl2 Fe Zr2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[BH]1[H][Zr]2349%10%11%12%13([H]1)(Cl)([cH]1[cH]%10[cH]9[cH]4[cH]31)[cH]1[cH]%11[cH]%12[cH]%13[cH]21)[c]1([cH]5[cH]6[cH]7[cH]81)[BH]1[H][Zr]23456789([H]1)(Cl)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]21
Title of publication	Ferrocenyl(trihydro)borates: building blocks for the synthesis of heterooligonuclear metallocene complexes.
Authors of publication	Reichert, Adelina; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	3
Pages of publication	688 - 694
a	12.0793 ± 0.0004 Å
b	13.6685 ± 0.0005 Å
c	35.3514 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5836.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
179912 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/07.	7020709.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7020709.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020709.cif
73645	2013-02-20	cif/ Adding structures of 7020704, 7020705, 7020706, 7020707, 7020708, 7020709 via cif-deposit CGI script.	7020709.cif