Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4101757
Preview
Coordinates | 4101757.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C116 H202 B2 Fe2 O6 P6 |
---|---|
Calculated formula | C116 H202 B2 Fe2 O6 P6 |
SMILES | [B]12(c3ccccc3)C[P]([Fe]3([O]=C4C(=[O][Fe]56(O4)([P](C[B](c4ccccc4)(C[P]5(CC4CCCCC4)CC4CCCCC4)C[P]6(CC4CCCCC4)CC4CCCCC4)(CC4CCCCC4)CC4CCCCC4)C#[O])O3)([P](C1)(CC1CCCCC1)CC1CCCCC1)([P](C2)(CC1CCCCC1)CC1CCCCC1)C#[O])(CC1CCCCC1)CC1CCCCC1.CCCCC.CCCCC |
Title of publication | Fe(I)-mediated reductive cleavage and coupling of CO(2): an Fe(II)(mu-O, mu-CO)Fe(II) core. |
Authors of publication | Lu, Connie C.; Saouma, Caroline T.; Day, Michael W.; Peters, Jonas C. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Journal issue | 1 |
Pages of publication | 4 - 5 |
a | 13.6402 ± 0.0008 Å |
b | 14.6845 ± 0.0009 Å |
c | 16.7752 ± 0.001 Å |
α | 71.35 ± 0.003° |
β | 89.149 ± 0.003° |
γ | 62.553 ± 0.003° |
Cell volume | 2789.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.1128 |
Residual factor for significantly intense reflections | 0.0546 |
Weighted residual factors for significantly intense reflections | 0.0886 |
Weighted residual factors for all reflections included in the refinement | 0.097 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.244 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
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. |
4101757.cif |
178763 | 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 4/10/17. |
4101757.cif |
120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101757.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101757.cif |
22680 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101751, 4101752, 4101753, 4101754, 4101755, 4101756, 4101757 via cif-deposit CGI script. |
4101757.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.