Crystallography Open Database

Information card for entry 2018551

2018550 << 2018551 >> 2018552

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Coordinates	2018551.cif
Structure factors	2018551.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-poly[[[di-μ-iodido-dicopper(I)]- bis[μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>']] <i>p</i>-toluidine tetrasolvate]
Formula	C54 H64 Cu2 I2 N8
Calculated formula	C54 H64 Cu2 I2 N8
SMILES	[I]1[Cu]23[I][Cu]12[n]1ccc(cc1)CCCc1cc[n](cc1)[Cu]12([n]4ccc(cc4)CCCc4cc[n]cc4)[I][Cu]1([I]2)([n]1ccc(cc1)CCCc1cc[n]3cc1)[n]1ccc(cc1)CCCc1cc[n]cc1.Nc1ccc(cc1)C.Nc1ccc(cc1)C.Nc1ccc(C)cc1.Nc1ccc(C)cc1.Nc1ccc(cc1)C.Nc1ccc(cc1)C.Nc1ccc(C)cc1.Nc1ccc(C)cc1
Title of publication	Two [Cu~2~I~2~]-based coordination polymers of 1,3-bis(pyridin-4-yl)propane
Authors of publication	Wan, Li-Min; Yang, Zhou; Zheng, Ai-Xia; Ren, Zhi-Gang; Lang, Jian-Ping
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	7
Pages of publication	m181 - m184
a	10.119 ± 0.002 Å
b	12.37 ± 0.003 Å
c	12.962 ± 0.003 Å
α	103.19 ± 0.03°
β	111.06 ± 0.03°
γ	109.3 ± 0.03°
Cell volume	1313.5 ± 0.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0385
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180854 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85.	2018551.cif 2018551.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2018551.cif 2018551.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018551.cif 2018551.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018551.cif 2018551.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018551.cif 2018551.hkl
64177	2012-08-11	cif/ Adding structures of 2018551, 2018552 via cif-deposit CGI script.	2018551.cif