Crystallography Open Database

Information card for entry 4512219

Preview

Coordinates	4512219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H53 Mn2 N16 O16
Calculated formula	C72 H53 Mn2 N16 O16
Title of publication	Gas Adsorption, Magnetism, and Single-Crystal to Single-Crystal Transformation Studies of a Three-Dimensional Mn(II) Porous Coordination Polymer
Authors of publication	Agarwal, Rashmi A.; Mukherjee, Soumya; Sañudo, E. Carolina; Ghosh, Sujit K.; Bharadwaj, Parimal K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5585
a	17.966 ± 0.005 Å
b	27.989 ± 0.005 Å
c	14.141 ± 0.005 Å
α	90 ± 0.005°
β	92.381 ± 0.005°
γ	90 ± 0.005°
Cell volume	7105 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1986
Weighted residual factors for all reflections included in the refinement	0.236
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179669 (current)	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 4/51/22.	4512219.cif
126838	2014-11-11	cif/ Updating files of 4512219, 4512220, 4512221, 4512222, 4512223 Original log message: Adding full bibliography for 4512219--4512223.cif.	4512219.cif
126005	2014-10-30	cif/ Adding structures of 4512219, 4512220, 4512221, 4512222, 4512223 via cif-deposit CGI script.	4512219.cif