Crystallography Open Database

Information card for entry 2233564

Preview

Coordinates	2233564.cif
Structure factors	2233564.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[piperazine-1,4-diium [μ~4~-chlorido-μ~3~-chlorido-tri-μ~2~-chlorido-chloridodicadmate(II)] monohydrate]
Formula	C5 H16 Cd2 Cl6 N2 O
Calculated formula	C5 H16 Cd2 Cl6 N2 O
SMILES	[Cd]12(Cl)(Cl)[Cl]3[Cd]4(Cl)([Cl]2)[Cl][Cd]256(Cl)[Cl][Cd]789(Cl)[Cl][Cd]%10(Cl)([Cl]76%11)([Cl][Cd]3([Cl]1)(Cl)([Cl]24%10)[Cl]5)[Cl][Cd]1%11(Cl)[Cl][Cd](Cl)(Cl)([Cl]8)[Cl]19.[NH2+]1[C@@H](C[NH2+]CC1)C.O.[NH2+]1[C@H](C[NH2+]CC1)C.O.[NH2+]1[C@@H](C[NH2+]CC1)C.O.[NH2+]1[C@H](C[NH2+]CC1)C.O
Title of publication	Poly[piperazine-1,4-diium [μ~4~-chlorido-μ~3~-chlorido-tri-μ~2~-chlorido-chloridodicadmate(II)] monohydrate]
Authors of publication	Adib, Marwa; El Glaoui, Meher; Pereira da Silva, Pedro Sidonio; Ramos Silva, Manuela; Ben Nasr, Cherif
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m175
a	12.1907 ± 0.0003 Å
b	6.8088 ± 0.0002 Å
c	21.459 ± 0.0005 Å
α	90°
β	120.521 ± 0.001°
γ	90°
Cell volume	1534.39 ± 0.07 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	0.0199
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0442
Weighted residual factors for all reflections included in the refinement	0.0452
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
181257 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/35.	2233564.cif 2233564.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2233564.cif 2233564.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233564.cif 2233564.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.	2233564.cif 2233564.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233564.cif 2233564.hkl
38365	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233564 via cif-deposit CGI script.	2233564.cif