Crystallography Open Database

Information card for entry 4337011

Preview

Coordinates	4337011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H87 Ga4 N3 Pd3
Calculated formula	C55 H87 Ga4 N3 Pd3
SMILES	[Pd]1234([Ga]56789([c]%10([c]9([c]8([c]7([c]5%10C)C)C)C)C)[Pd]51([Ga]17892[c]2([c]9([c]8([c]1([c]72C)C)C)C)C)([Pd]36([Ga]12365[c]5([c]1([c]3([c]2([c]65C)C)C)C)C)([Ga]12354[c]4([c]5([c]1([c]2([c]34C)C)C)C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C
Title of publication	Clusters [Ma(GaCp*)b(CNR)c] (M = Ni, Pd, Pt): Synthesis, Structure, and Ga/Zn Exchange Reactions
Authors of publication	Mariusz Molon; Katharina Dilchert; Christian Gemel; Rüdiger W. Seidel; Julian Schaumann; Roland A. Fischer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14275 - 14283
a	21.2442 ± 0.0003 Å
b	19.4977 ± 0.0003 Å
c	14.7554 ± 0.0003 Å
α	90°
β	90.271 ± 0.002°
γ	90°
Cell volume	6111.81 ± 0.18 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	5
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	0.0565
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
179473 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/70.	4337011.cif
103077	2014-02-25	cif/ Adding structures of 4337011 via cif-deposit CGI script.	4337011.cif