Crystallography Open Database

Information card for entry 7117731

Preview

Coordinates	7117731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H122.5 Cl10.5 Mg2 N13 O2.5
Calculated formula	C90 H109 Mg2 N13
Title of publication	Metal-coordination-driven mixed ligand binding in supramolecular bisporphyrin tweezers
Authors of publication	Sk Asif Ikbal; Avinash Dhamija; Sankar Prasad Rath
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14107
a	13.281 ± 0.003 Å
b	26.435 ± 0.007 Å
c	28.814 ± 0.007 Å
α	90°
β	94.579 ± 0.005°
γ	90°
Cell volume	10084 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.2385
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.1894
Weighted residual factors for all reflections included in the refinement	0.2392
Goodness-of-fit parameter for all reflections included in the refinement	0.75
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117731.cif
153892	2015-09-02	cif/ Adding structures of 7117731, 7117732, 7117733, 7117734 via cif-deposit CGI script.	7117731.cif