Crystallography Open Database

Information card for entry 4337016

Preview

Coordinates	4337016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H108 N4 Pd4 Zn8
Calculated formula	C64 H108 N4 Pd4 Zn8
SMILES	[Pd]123456([Zn]789%10([c]%11([c]9([c]7([c]%10([c]8%11C)C)C)C)C)[Pd]789%101([Zn]2([Pd]12%119([Zn]9%12%13%14([Pd]5%11([Zn]31C)([Zn]47C)([Zn]82C)([Zn]12346[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C#[N]C(C)(C)C)[c]1([c]9([c]%12(C)[c]%13([c]%141C)C)C)C)([Zn]1234%10[c]5([c]1([c]4([c]3([c]25C)C)C)C)C)C#[N]C(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	14.0884 ± 0.0006 Å
b	15.1433 ± 0.0005 Å
c	20.6624 ± 0.0007 Å
α	104.309 ± 0.003°
β	94.496 ± 0.003°
γ	93.163 ± 0.003°
Cell volume	4245.6 ± 0.3 Å³
Cell temperature	109 ± 2 K
Ambient diffraction temperature	109 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4337016.cif
103082	2014-02-25	cif/ Adding structures of 4337016 via cif-deposit CGI script.	4337016.cif