Crystallography Open Database

Information card for entry 4319854

4319853 << 4319854 >> 4319855

Preview

Coordinates	4319854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H35 Br4 Co N4 O4 Zn
Calculated formula	C16 H33 Br4 Co N4 O4 Zn
SMILES	[Zn](Br)(Br)([Br-])[Br-].[Co]1234(OC(=[O]1)O)[NH]1CCC[N]53CCC[NH]4CCC[N]2(CCC1)CCC5.O
Title of publication	Cobalt(III) Complexes of [35]Adamanzane, 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane. Report of an Inert, Chelate Hydrogen Carbonate Ion
Authors of publication	Louise Broge; Inger Søtofte; Carl Erik Olsen; Johan Springborg
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3124 - 3129
a	8.919 ± 0.002 Å
b	15.782 ± 0.003 Å
c	9.021 ± 0.002 Å
α	90°
β	103.06 ± 0.03°
γ	90°
Cell volume	1236.9 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for all reflections	0.164
Weighted residual factors for significantly intense reflections	0.1526
Goodness-of-fit parameter for all reflections	1.003
Goodness-of-fit parameter for significantly intense reflections	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179278 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/98.	4319854.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319854.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319854.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319854.cif
16659	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319854 via cif-deposit CGI script.	4319854.cif