Crystallography Open Database

Information card for entry 4510023

Preview

Coordinates	4510023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H137 N3 O17 Zn2
Calculated formula	C108 H126 N2 O16 Zn2
Title of publication	Pillared Two-Dimensional Metal–Organic Frameworks Based on a Lower-Rim Acid Appended Calix[4]arene
Authors of publication	Redshaw, Carl; Rowe, Oliver; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	270
a	10.539 ± 0.008 Å
b	12.738 ± 0.01 Å
c	23.029 ± 0.019 Å
α	103.24 ± 0.016°
β	95.592 ± 0.014°
γ	91.319 ± 0.017°
Cell volume	2992 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1431
Residual factor for significantly intense reflections	0.1246
Weighted residual factors for significantly intense reflections	0.3338
Weighted residual factors for all reflections included in the refinement	0.3485
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4510023.cif
179647	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510023.cif
104184	2014-03-10	cif/ Adding structures of 4510022, 4510023, 4510024 via cif-deposit CGI script.	4510023.cif