Crystallography Open Database

Information card for entry 4512220

Preview

Coordinates	4512220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H39 Cl Mn2 N12 O10
Calculated formula	C63 H39 Cl0.99 Mn2 N12 O9.96
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	17.107 ± 0.005 Å
b	17.107 ± 0.005 Å
c	14.133 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3582 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1095
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2368
Weighted residual factors for all reflections included in the refinement	0.2519
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4512220.cif
126838	2014-11-11	cif/ Updating files of 4512219, 4512220, 4512221, 4512222, 4512223 Original log message: Adding full bibliography for 4512219--4512223.cif.	4512220.cif
126005	2014-10-30	cif/ Adding structures of 4512219, 4512220, 4512221, 4512222, 4512223 via cif-deposit CGI script.	4512220.cif