Crystallography Open Database

Information card for entry 2228199

Preview

Coordinates	2228199.cif
Structure factors	2228199.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido- [(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]] acetonitrile disolvate]
Formula	C52 H44 Cu2 I2 N8 P2
Calculated formula	C52 H44 Cu2 I2 N8 P2
SMILES	[I]1[Cu]2([P](c3ccccc3)(c3ccccc3)c3ccccc3)([I][Cu]12([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1nnc(nn1)c1ccncc1)[n]1ccc(cc1)c1nnc(nn1)c1cc[n](cc1)[Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[I][Cu]1([I]2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
Title of publication	<i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido-[(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]] acetonitrile disolvate]
Authors of publication	Zhang, Jinfang
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1480
a	12.344 ± 0.003 Å
b	11.675 ± 0.002 Å
c	18.521 ± 0.004 Å
α	90°
β	101.41 ± 0.03°
γ	90°
Cell volume	2616.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0518
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
181202 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/81.	2228199.cif 2228199.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2228199.cif 2228199.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228199.cif 2228199.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.	2228199.cif 2228199.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228199.cif 2228199.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2228199.cif 2228199.hkl
5236	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2228199 via cif-deposit CGI script.	2228199.cif