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Information card for entry 7010599
Preview
| Coordinates | 7010599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Di-μ-methoxo-μ-acetate-bis[(2-hydroxybenzyl)(2-(imidazol-2-yl)ethyl) amine]diiron(III) perchlorate |
|---|---|
| Formula | C28 H37 Cl Fe2 N6 O10 |
| Calculated formula | C28 H37 Cl Fe2 N6 O10 |
| Title of publication | A new FeIII(µ-OCH3)2(µ-OAc)FeIII complex containing phenolate and imidazole ligands as a structural model for the active site of non-heme diiron enzymes† |
| Authors of publication | Scarpellini, Marciela; Neves, Ademir; Bortoluzzi, Adailton João; Vencato, Ivo; Drago, Valderes; Ortiz, Wilson Aires; Zucco, César |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 18 |
| Pages of publication | 2616 |
| a | 12.54 ± 0.002 Å |
| b | 12.624 ± 0.002 Å |
| c | 41.336 ± 0.008 Å |
| α | 90° |
| β | 90.69 ± 0.03° |
| γ | 90° |
| Cell volume | 6543.2 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1386 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179809 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/05. |
7010599.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7010599.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010599.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010599.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' ) & |
7010599.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010599.cif |
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