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Information card for entry 4104669
Preview
| Coordinates | 4104669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37.75 H71 N6 O11.25 Sm |
|---|---|
| Calculated formula | C37.731 H71 N6 O11.269 Sm |
| Title of publication | Detection of Bacterial Spores with Lanthanide-Macrocycle Binary Complexes |
| Authors of publication | Morgan L. Cable; James P. Kirby; Dana J. Levine; Micah J. Manary; Harry B. Gray; Adrian Ponce |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 9562 - 9570 |
| a | 13.0658 ± 0.0004 Å |
| b | 13.4504 ± 0.0004 Å |
| c | 26.1778 ± 0.0007 Å |
| α | 90° |
| β | 90.324 ± 0.001° |
| γ | 90° |
| Cell volume | 4600.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4104669.cif |
| 178792 | 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 4/10/46. |
4104669.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104669.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104669.cif |
| 29695 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104669 via cif-deposit CGI script. |
4104669.cif |
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Users of the data should acknowledge the original authors of the
structural data.