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Information card for entry 4318968
Preview
| Coordinates | 4318968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Zr(dpma)2.C6H6 |
|---|---|
| Formula | C28 H32 N6 Zr |
| Calculated formula | C28 H32 N6 Zr |
| SMILES | [Zr]1234(n5cccc5C[N]2(Cc2n1ccc2)C)n1cccc1C[N]4(Cc1n3ccc1)C.c1ccccc1 |
| Title of publication | Group-4 η1-Pyrrolyl Complexes Incorporating N,N-Di(pyrrolyl-α-methyl)-N-methylamine |
| Authors of publication | Yahong Li; Angie Turnas; James T. Ciszewski; Aaron L. Odom |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 6298 - 6306 |
| a | 8.7315 ± 0.0012 Å |
| b | 15.993 ± 0.002 Å |
| c | 18.719 ± 0.003 Å |
| α | 90° |
| β | 96.471 ± 0.002° |
| γ | 90° |
| Cell volume | 2597.3 ± 0.6 Å3 |
| Cell temperature | 417 ± 2 K |
| Ambient diffraction temperature | 417 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179269 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/89. |
4318968.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318968.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318968.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4318968.cif |
| 15696 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318968 via cif-deposit CGI script. |
4318968.cif |
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