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Information card for entry 4072111
Preview
Coordinates | 4072111.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [(META-nacnac)Ca]2 |
---|---|
Formula | C86 H110 Ca2 N8 |
Calculated formula | C86 H110 Ca2 N8 |
SMILES | CC(=[N]1c2c(C(C)C)cccc2C(C)C)C=C(N2c3cccc(N(C(=CC(=[N]4c5c(cccc5C(C)C)C(C)C)C)C)[Ca]45[N](=C(C=C(N5c4c(cccc4C(C)C)C(C)C)C)C)c4cccc(N([Ca]125)C(=CC(=[N]5c1c(cccc1C(C)C)C(C)C)C)C)c4)c3)C.c1ccccc1 |
Title of publication | Bimetallic Calcium and Zinc Complexes with Bridged β-Diketiminate Ligands: Investigations on Epoxide/CO2Copolymerization |
Authors of publication | Piesik, Dirk F.-J.; Range, Sven; Harder, Sjoerd |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 23 |
Pages of publication | 6178 |
a | 30.8 ± 0.004 Å |
b | 16.172 ± 0.002 Å |
c | 16.66 ± 0.002 Å |
α | 90° |
β | 107.606 ± 0.008° |
γ | 90° |
Cell volume | 7909.6 ± 1.7 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1392 |
Residual factor for significantly intense reflections | 0.0872 |
Weighted residual factors for significantly intense reflections | 0.203 |
Weighted residual factors for all reflections included in the refinement | 0.2436 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178610 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21. |
4072111.cif |
132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4072111.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072111.cif |
47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072111.cif |
44245 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072111, 4072112, 4072113, 4072114, 4072115, 4072116 via cif-deposit CGI script. |
4072111.cif |
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Users of the data should acknowledge the original authors of the
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