Crystallography Open Database

Information card for entry 2233000

Preview

Coordinates	2233000.cif
Structure factors	2233000.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)- 1κ^4^<i>N</i>,3κ^4^<i>N</i>-bis(perchlorato-2κ^2^<i>O</i>,<i>O</i>')- 2-sodium-1,3-dizinc perchlorate
Formula	C36 H77 Cl3 N8 Na O16 Zn2
Calculated formula	C36 H77 Cl3 N8 Na O16 Zn2
SMILES	[Zn]1234([O]=C([O]1[Na]15([O]6[Zn]789([O]=C6C)[NH]6CC[NH]7[C@H](C)CC([NH]8CC[NH]9[C@H](C)CC6(C)C)(C)C)(OCl(=[O]1)(=O)=O)OCl(=[O]5)(=O)=O)C)[NH]1CC[NH]2[C@H](C)CC([NH]3CC[NH]4[C@H](C)CC1(C)C)(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Di-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)-1κ^4^<i>N</i>,3κ^4^<i>N</i>-bis(perchlorato-2κ^2^<i>O</i>,<i>O</i>')-2-sodium-1,3-dizinc perchlorate
Authors of publication	Ou, Guang-Chuan; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	12
Pages of publication	m1664
a	39.151 ± 0.003 Å
b	10.71 ± 0.0007 Å
c	12.7446 ± 0.0009 Å
α	90°
β	106.113 ± 0.002°
γ	90°
Cell volume	5134 ± 0.6 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
181252 (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 2/23/30.	2233000.cif 2233000.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.	2233000.cif 2233000.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233000.cif 2233000.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.	2233000.cif 2233000.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2233000.cif 2233000.hkl
31893	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2233000 via cif-deposit CGI script.	2233000.cif