Crystallography Open Database

Information card for entry 1570485

Preview

Coordinates	1570485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H90 Fe6 In13 N12 O42
Calculated formula	C96 H90 Fe6 In13 N12 O42
SMILES	[c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)C1=[O][In]345([n]6c[nH]cc6)[O]=C2O[In]2678[O]39[In]3%10%11%12[O]%13%14[In]9%15(O1)([O]8C)[O](C)[In]189%14OC%14=[O][In]%16%17([n]%18c[nH]cc%18)(O5)[O]=C([c]5%18[cH]%19[cH]%20[cH]%21[cH]5[Fe]5%22%23%24%18%19%20%21[c]%18%14[cH]5[cH]%22[cH]%23[cH]%24%18)O[In]5%14([O]8%12%16)([O]9C)[O]8%10[In]9%10%12([n]%16c[nH]cc%16)O[In]%16%13([n]%13cc[nH]c%13)([O]=C(O%15)[c]%13%15[cH]%18[cH]%19[cH]%20[cH]%13[Fe]%13%21%22%23%15%18%19%20[c]%15([cH]%21[cH]%13[cH]%22[cH]%15%23)C(=[O]%16)O1)[In]1%13(O9)([n]9c[nH]cc9)[O]63[In]36([O]7C)(OC(=[O]1)[c]19[cH]%15[cH]7[cH]%16[cH]1[Fe]1%18%19%2079%15%16[c]7([cH]%18[cH]%19[cH]%20[cH]17)C(=[O]%13)O2)OC2=[O][In]1(O4)(O%17)([n]4c[nH]cc4)[O]=C([c]47[cH]9[cH]%13[cH]%15[cH]4[Fe]4%16%17%1879%13%15[c]27[cH]%16[cH]%17[cH]%18[cH]47)O[In]8([O]5C)([O]16%11)([O]3C)OC(=[O]%12)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]67892345[c]1([cH]6[cH]7[cH]8[cH]91)C(=[O]%10)O%14
Title of publication	Aggregate assembly of ferrocene functionalized indium-oxo clusters.
Authors of publication	Zhang, Rong; Lan, Jiajing; Wang, Fei; Chen, Shumei; Zhang, Jian
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	726 - 735
a	19.8087 ± 0.0001 Å
b	19.8087 ± 0.0001 Å
c	28.7268 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	9761.8 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1894
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289423 (current)	2024-02-04	cif/ Updating files of 1570485, 1570486, 1570487, 1570488, 1570489, 1570490, 1570491, 1570492, 1570493 Original log message: Adding full bibliography for 1570485--1570493.cif.	1570485.cif
288021	2023-12-05	cif/ Adding structures of 1570485, 1570486, 1570487, 1570488, 1570489, 1570490, 1570491, 1570492, 1570493 via cif-deposit CGI script.	1570485.cif