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Information card for entry 7205814
Preview
Coordinates | 7205814.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H36 N4 Ni4 O12 |
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Calculated formula | C32 H36 N4 Ni4 O12 |
SMILES | c1[n]2c(C[O]34[Ni]5672[O]28Cc9[n](cccc9)[Ni]9%102([O]=C(O5)C)[O]27Cc5cccc[n]5[Ni]532([O]29Cc3[n](cccc3)[Ni]482(OC(=[O]6)C)[O]=C(O5)C)[O]=C(O%10)C)ccc1 |
Title of publication | Nuclearity growth towards Ni(ii) cubane in self-assembly with 2-hydroxymethyl pyridine (hmpH) and 5-ethoxycarbonyl-2-hydroxymethyl pyridine (5-ehmpH) |
Authors of publication | Zhang, Wen-Hua; Sulaiman, Norlela Binte; Tio, P. X. Shaun; Hor, T. S. Andy |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 8 |
Pages of publication | 2915 |
a | 17.2034 ± 0.0008 Å |
b | 12.6231 ± 0.0007 Å |
c | 16.8913 ± 0.0009 Å |
α | 90° |
β | 105.234 ± 0.001° |
γ | 90° |
Cell volume | 3539.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0362 |
Residual factor for significantly intense reflections | 0.0314 |
Weighted residual factors for significantly intense reflections | 0.0803 |
Weighted residual factors for all reflections included in the refinement | 0.0827 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180389 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/58. |
7205814.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 {}' |
7205814.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205814.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205814.cif |
21020 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205813, 7205814, 7205815, 7205816, 7205817, 7205818, 7205819 via cif-deposit CGI script. |
7205814.cif |
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Users of the data should acknowledge the original authors of the
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