Crystallography Open Database

Information card for entry 2232495

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Coordinates	2232495.cif
Structure factors	2232495.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Cr-F-Nd square
Chemical name	<i>cyclo</i>-Tetra-μ-fluorido-1:2κ^2^<i>F</i>;2:3κ^2^<i>F</i>; 3:4κ^2^<i>F</i>;1:4κ^2^<i>F</i>-octanitrato-1κ^8^<i>O</i>,<i>O</i>'; 3κ^8^<i>O</i>,<i>O</i>'-tetrakis(1,10-phenanthroline)- 2κ^4^<i>N</i>,<i>N</i>';4κ^4^<i>N</i>,<i>N</i>'-2,4-dichromium(III)- 1,3-dineodymium(III) methanol tetrasolvate monohydrate
Formula	C52 H50 Cr2 F4 N16 Nd2 O29
Calculated formula	C52 H48 Cr2 F4 N16 Nd2 O29
SMILES	c1ccc2ccc3ccc[n]4c3c2[n]1[Cr]124([F][Nd]3456(ON(=[O]3)=O)(ON(=[O]4)=O)([F][Cr]34([F][Nd]789%10([F]1)(ON(=[O]7)=O)(ON(=[O]8)=O)(ON(=[O]9)=O)ON(=[O]%10)=O)([n]1cccc7ccc8ccc[n]3c8c17)[n]1cccc3ccc7ccc[n]4c7c13)(ON(=[O]5)=O)ON(=[O]6)=O)[n]1cccc3ccc4ccc[n]2c4c13.CO.O.CO.CO.CO
Title of publication	<i>cyclo</i>-Tetra-μ-fluorido-1:2κ^2^<i>F</i>;2:3κ^2^<i>F</i>;3:4κ^2^<i>F</i>;1:4κ^2^<i>F</i>-octanitrato-1κ^8^<i>O</i>,<i>O</i>';3κ^8^<i>O</i>,<i>O</i>'-tetrakis(1,10-phenanthroline)-2κ^4^<i>N</i>,<i>N</i>';4κ^4^<i>N</i>,<i>N</i>'-2,4-dichromium(III)-1,3-dineodymium(III) methanol tetrasolvate monohydrate
Authors of publication	Birk, Torben; Schau-Magnussen, Magnus; Weyhermüller, Thomas; Bendix, Jesper
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m1561 - m1562
a	17.632 ± 0.004 Å
b	17.632 ± 0.004 Å
c	20.955 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6515 ± 2 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 K
Number of distinct elements	7
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.265
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
181246 (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 2/23/24.	2232495.cif 2232495.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.	2232495.cif 2232495.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232495.cif 2232495.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.	2232495.cif 2232495.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232495.cif 2232495.hkl
31167	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232495 via cif-deposit CGI script.	2232495.cif