Crystallography Open Database

Information card for entry 7711202

Preview

Coordinates	7711202.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(pipH)3[In6Cl6(4-Cl-pz)6(OH)6(OH0.5)2]
Chemical name	(NC5H12)3[In6Cl6(C3N2H2Cl)6(OH)7(O)]
Formula	C49 H91 Cl14 In6 N17 O10
Calculated formula	C46 H85 Cl14 In6 N17 O9
SMILES	[In]1234(Cl)[O]5[In]67(Cl)([OH][In]89(Cl)([OH]%10[In](Cl)([OH]1)([OH]2)(n1[n]8cc(Cl)c1)[n]1n([In]2%10(Cl)([OH][In]5(Cl)([OH]2)(n2[n]7cc(Cl)c2)[n]2n4cc(Cl)c2)[n]2n9cc(Cl)c2)cc(Cl)c1)[OH]6)n1[n]3cc(Cl)c1.[Cl-].[Cl-].O=C(C)C.[NH2+]1CCCCC1.[NH2+]1CCCCC1.[NH2+]1CCCCC1.[NH2+]1CCCCC1.[NH2+]1CCCCC1
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	15.299 ± 0.003 Å
b	15.995 ± 0.003 Å
c	34.526 ± 0.006 Å
α	90°
β	93.324 ± 0.002°
γ	90°
Cell volume	8435 ± 3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
277723 (current)	2022-09-08	cif/ Adding structures of 7711195, 7711196, 7711197, 7711198, 7711199, 7711200, 7711201, 7711202 via cif-deposit CGI script.	7711202.cif