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Information card for entry 8102541
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| Coordinates | 8102541.cif |
|---|
| Common name | Crystal structure of [μ-13,27-ditertbutyl-3,6,9,17,20,23-hexaazatricyclo [23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[κ5N3,N6,N9,O29,O30 :κ5N17,N20,N23,O29,O30]bis(thiocyanato-κN)nickel(II) |
|---|---|
| Chemical name | Crystal structure of [μ-13,27-ditertbutyl-3,6,9,17,20,23-hexaazatricyclo [23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[κ5N3,N6,N9,O29,O30 :κ5N17,N20,N23,O29,O30]bis(thiocyanato-κN)nickel(II) |
| Formula | C34.5 H54 N8 Ni2 O2.5 S2 |
| Calculated formula | C34.5 H54 N8 Ni2 O2.5 S2 |
| Title of publication | Crystal structure of [m-13,27-di-tert-butyl-3,6,9,17,20,23-hexaazatricyclo[23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato-[k5N3,N6,N9,O29,O30:k5N17,N20,N23,O29,O30]bis(thiocyanato-kN)nickel(II) — methanol (1:0.5), Ni2(C32H52N6O2)(NCS)2 · 0.5CH3OH |
| Authors of publication | Ying-Yin Jiang; Dao-Cheng Xia; Jian-Fang Ma |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 693 |
| a | 8.514 ± 0.001 Å |
| b | 10.412 ± 0.0011 Å |
| c | 12.571 ± 0.0014 Å |
| α | 77.422 ± 0.009° |
| β | 79.47 ± 0.009° |
| γ | 81.725 ± 0.009° |
| Cell volume | 1063 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1634 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102541.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102541.cif |
| 13280 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102541 via cif-deposit CGI script. |
8102541.cif |
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