Crystallography Open Database

Information card for entry 4309680

Preview

Coordinates	4309680.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C148 H236 Fe8 N6 O24 Si12
Calculated formula	C148 H236 Fe8 N6 O24 Si12
SMILES	N(c1c(cccc1C(C)C)C(C)C)([Si](C)(C)C)[Si]12O[Fe]34O[Si]5(N(c6c(cccc6C(C)C)C(C)C)[Si](C)(C)C)O[Fe]678([O]9CCCC9)[Fe]9%10([O]%11CCCC%11)([O]2[Fe]2%11O[Si]%12(N(c%13c(cccc%13C(C)C)C(C)C)[Si](C)(C)C)O[Fe]%13%14%15([O]%16[Si](N(c%17c(cccc%17C(C)C)C(C)C)[Si](C)(C)C)([O]3[Fe]3%14%16([O]%14CCCC%14)[O]%14[Fe]([O]48)(O5)O[Si](N(c4c(cccc4C(C)C)C(C)C)[Si](C)(C)C)([O]6%10)[O]9[Fe](O[Si]%14(N(c4c(cccc4C(C)C)C(C)C)[Si](C)(C)C)[O]%153)(O%12)[O]2%13)O%11)[O]2CCCC2)[O]17.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Polyhedral Cobalt(II) and Iron(II) Siloxanes: Synthesis and X-ray Crystal Structure of [(RSi(OH)O2)Co(OPMe3)]4 and [(RSiO3)2(RSi(OH)O2)4(μ3-OH)2Fe8(THF)4] (R = (2,6-iPr2C6H3)N(SiMe3))
Authors of publication	Umesh N. Nehete; Herbert W. Roesky; Hongping Zhu; Sharanappa Nembenna; Hans-Georg Schmidt; Mathias Noltemeyer; Dmitrij Bogdanov; Konrad Samwer
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7243 - 7248
a	16.129 ± 0.0013 Å
b	16.7869 ± 0.0013 Å
c	17.4643 ± 0.0014 Å
α	61.551 ± 0.004°
β	81.352 ± 0.005°
γ	86.545 ± 0.005°
Cell volume	4109.9 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1466
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309680.cif
179134	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/96.	4309680.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309680.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309680.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309680.cif