Crystallography Open Database

Information card for entry 1514824

Preview

Coordinates	1514824.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(TMFdoen)Zn(Me3TACN)(THF)]BPh4
Formula	C61 H89 B N7 Ni O6.5 Zn
Calculated formula	C61 H89 B N7 Ni O6.5 Zn
SMILES	[Zn]123(O[N]4[Ni]56[N](=C7C=4C(OC7(C)C)(C)C)CC[N]6=C4C(=[N]5O3)C(OC4(C)C)(C)C)([N]3(CC[N]2(C)CC[N]1(C)CC3)C)[O]1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
Title of publication	Access to formally Ni(i) states in a heterobimetallic NiZn system
Authors of publication	Uyeda, Christopher; Peters, Jonas C.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	157
a	11.9784 ± 0.0008 Å
b	19.7901 ± 0.0014 Å
c	26.294 ± 0.0018 Å
α	104.912 ± 0.004°
β	91.396 ± 0.004°
γ	98.3 ± 0.004°
Cell volume	5947.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1235
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514824.cif
139747	2015-06-28	cif/1 Fixing some Z values and formulae	1514824.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1514824.cif
110274	2014-04-18	cif/ Adding structures of 1514818, 1514819, 1514820, 1514821, 1514822, 1514823, 1514824, 1514825, 1514826 via cif-deposit CGI script.	1514824.cif