Crystallography Open Database

Information card for entry 2233661

Preview

Coordinates	2233661.cif
Structure factors	2233661.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-poly[[aqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-fumarato-κ^2^<i>O</i>:<i>O</i>'- [aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-fumarato- κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
Formula	C16 H12 N2 Ni O5
Calculated formula	C16 H12 N2 Ni O5
SMILES	[Ni]12([OH2])([n]3cccc4ccc5ccc[n]2c5c34)([O]=C(O1)/C=C/C1=[O][Ni]2([OH2])(O1)[n]1cccc3ccc4ccc[n]2c4c13)OC(=O)/C=C/C(=O)O[Ni]12([OH2])([n]3cccc4ccc5ccc[n]2c5c34)([O]=C(O1)/C=C/C1=[O][Ni]2([OH2])(O1)[n]1cccc3ccc4ccc[n]2c4c13)OC(=O)/C=C/C(=O)[O-]
Title of publication	The chain structure of [Ni(C~4~H~2~O~4~)(C~12~H~8~N~2~)(H~2~O)]~<i>n~</i> with different types of fumarate bridging
Authors of publication	Uhrinová, Anna; Kuchár, Juraj; Černák, Juraj
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m92 - m93
a	7.8998 ± 0.0004 Å
b	9.8238 ± 0.0005 Å
c	11.3815 ± 0.0008 Å
α	68.677 ± 0.006°
β	70.141 ± 0.006°
γ	89.655 ± 0.005°
Cell volume	766.89 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0236
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
181258 (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 2/23/36.	2233661.cif 2233661.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.	2233661.cif 2233661.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233661.cif 2233661.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.	2233661.cif 2233661.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233661.cif 2233661.hkl
38474	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233661 via cif-deposit CGI script.	2233661.cif