Crystallography Open Database

Information card for entry 4341261

Preview

Coordinates	4341261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H121 Au B N8 Ni2 O4 P S3
Calculated formula	C95 H121 Au B N8 Ni2 O4 P S3
Title of publication	Encapsulation of the 4-mercaptobenzoate ligand by macrocyclic metal complexes: conversion of a metallocavitand to a metalloligand.
Authors of publication	Lach, Jochen; Jeremies, Alexander; Breite, Daniel; Abel, Bernd; Mahns, Benjamin; Knupfer, Martin; Matulis, Vitaly; Ivashkevich, Oleg A.; Kersting, Berthold
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	20
Pages of publication	10825 - 10834
a	15.196 ± 0.005 Å
b	17.687 ± 0.005 Å
c	19.126 ± 0.005 Å
α	89.255 ± 0.005°
β	69.672 ± 0.005°
γ	73.124 ± 0.005°
Cell volume	4591 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179515 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/12.	4341261.cif
126931	2014-11-12	cif/ Updating files of 4341260, 4341261 Original log message: Adding full bibliography for 4341260--4341261.cif.	4341261.cif
125234	2014-10-10	cif/ Adding structures of 4341260, 4341261 via cif-deposit CGI script.	4341261.cif