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Information card for entry 4107512
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| Coordinates | 4107512.cif |
|---|---|
| Structure factors | 4107512.hkl |
| Original paper (by DOI) | HTML |
| Common name | [Fe(TPP)(2-MeHIm)] |
|---|---|
| Formula | C100 H74 Fe2 N14 |
| Calculated formula | C100 H74 Fe2 N14 |
| Title of publication | Hydrogen Bonding Effects on the Electronic Configuration of Five-Coordinate High-Spin Iron(II) Porphyrinates |
| Authors of publication | Chuanjiang Hu; Bruce C. Noll; Paula M. B. Piccoli; Arthur J. Schultz; Charles E. Schulz; W. Robert Scheidt |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 3127 - 3136 |
| a | 13.176 ± 0.007 Å |
| b | 17.57 ± 0.007 Å |
| c | 19.056 ± 0.013 Å |
| α | 111.95 ± 0.04° |
| β | 100.34 ± 0.05° |
| γ | 95.84 ± 0.04° |
| Cell volume | 3956 ± 4 Å3 |
| Cell temperature | 20 ± 1 K |
| Ambient diffraction temperature | 20 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.185 |
| Residual factor for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections | 1.37 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.37 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181928 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/10. |
4107512.cif 4107512.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4107512.cif 4107512.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4107512.cif 4107512.hkl |
| 178821 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107512.cif 4107512.hkl |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107512.cif 4107512.hkl |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4107512.cif 4107512.hkl |
| 56237 | 2012-05-09 | smi/4 Adding miscelaneous SMILES in subdir 4 |
4107512.cif 4107512.hkl |
| 55198 | 2012-05-04 | cif/ hkl/ Adding structures of 4107512 via cif-deposit CGI script. |
4107512.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.