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Information card for entry 7224179
Preview
Coordinates | 7224179.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H8 I6 N2 O2 Ru |
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Calculated formula | C12 H8 I6 N2 O2 Ru |
SMILES | C(#[O])[Ru]1(I)(C#[O])(I)[n]2ccccc2c2[n]1cccc2.II.II |
Title of publication | Fine-tuning halogen bonding properties of diiodine through halogen‒halogen charge transfer ‒ extended [Ru(2,2′-bipyridine)(CO)2X2]·I2systems (X = Cl, Br, I) |
Authors of publication | Ding, Xin; Tuikka, Matti J.; Hirva, Pipsa; Kukushkin, Vadim Yu.; Novikov, Alexander S.; Haukka, Matti |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 11 |
Pages of publication | 1987 |
a | 15.6811 ± 0.0006 Å |
b | 7.3656 ± 0.0003 Å |
c | 9.4737 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1094.22 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for all reflections | 0.0208 |
Residual factor for significantly intense reflections | 0.0193 |
Weighted residual factors for significantly intense reflections | 0.04 |
Weighted residual factors for all reflections included in the refinement | 0.0404 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
181611 (current) | 2016-04-05 | cif/ Updating files of 7224177, 7224178, 7224179, 7224180, 7224181, 7224182, 7224183, 7224184 Original log message: Adding full bibliography for 7224177--7224184.cif. |
7224179.cif |
176307 | 2016-02-10 | cif/ Adding structures of 7224177, 7224178, 7224179, 7224180, 7224181, 7224182, 7224183, 7224184 via cif-deposit CGI script. |
7224179.cif |
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Users of the data should acknowledge the original authors of the
structural data.