Crystallography Open Database

Information card for entry 2232291

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Coordinates	2232291.cif
Structure factors	2232291.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11- diene-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrito- κ<i>N</i>)cobalt(III) perchlorate hemihydrate
Formula	C16 H33 Cl Co N6 O8.5
Calculated formula	C16 H33 Cl Co N6 O8.5
SMILES	[Co]123([N]4CC[NH]1C(C)(C)CC(=[N]2CC[NH]3C(C)(C)CC=4C)C)(N(=O)=O)N(=O)=O.Cl(=O)(=O)(=O)[O-].O
Title of publication	<i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrito-κ<i>N</i>)cobalt(III) perchlorate hemihydrate
Authors of publication	Roy, Tapashi G.; Nath, Babul C.; Begum, Khadija; Ng, Seik Weng; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m1576 - m1577
a	15.7241 ± 0.0005 Å
b	6.8989 ± 0.0002 Å
c	20.66 ± 0.0008 Å
α	90°
β	97.196 ± 0.003°
γ	90°
Cell volume	2223.52 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
181244 (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 2/23/22.	2232291.cif 2232291.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2232291.cif 2232291.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232291.cif 2232291.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.	2232291.cif 2232291.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232291.cif 2232291.hkl
30946	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232291 via cif-deposit CGI script.	2232291.cif