Crystallography Open Database

Information card for entry 7711201

Preview

Coordinates	7711201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(pipH)3[In6Cl6(?-pz)6(?-OH)6(?3-OH0.5)2]
Chemical name	(NC5H12)3[In6Cl6N12C18H25O8]
Formula	C36 H67 Cl6 In6 N15 O9
Calculated formula	C36 H66.5 Cl6 In6 N15 O9
SMILES	[In]1234(Cl)[OH]5[In]67(Cl)([OH][In]89(Cl)([O]%10[In](Cl)([OH]1)(O2)(n1[n]8ccc1)[n]1n([In]2%10(Cl)([OH][In]5(Cl)([OH]2)(n2[n]7ccc2)[n]2n4ccc2)[n]2n9ccc2)ccc1)[OH]6)n1[n]3ccc1.[NH2+]1CCCCC1.[NH2+]1CCCCC1.[NH2+]1CCCCC1.C(=O)(C)C
Title of publication	Mononuclear, hexanuclear and polymeric indium(iii) pyrazolido complexes; structural characterization, dynamic solution studies and luminescent properties
Authors of publication	Herrera, Susana; Rivero, Kennett I.; Guzmán, Alexis; Cedeño, Jonathan; Miksovska, Jaroslava; Raptis, Raphael G.
Journal of publication	Dalton Transactions
Year of publication	2022
a	18.801 ± 0.005 Å
b	19.503 ± 0.005 Å
c	20.281 ± 0.005 Å
α	114.005 ± 0.002°
β	91.512 ± 0.003°
γ	91.947 ± 0.003°
Cell volume	6783 ± 3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0615
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7711201.cif
277723	2022-09-08	cif/ Adding structures of 7711195, 7711196, 7711197, 7711198, 7711199, 7711200, 7711201, 7711202 via cif-deposit CGI script.	7711201.cif