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Information card for entry 4512218
Preview
Coordinates | 4512218.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H58 Cu6 N14 O16 |
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Calculated formula | C50 H44 Cu6 N14 O16 |
Title of publication | Designing Functional Metal‒Organic Frameworks by Imparting a Hexanuclear Copper-Based Secondary Building Unit Specific Properties: Structural Correlation With Magnetic and Photocatalytic Activity |
Authors of publication | Bala, Sukhen; Bhattacharya, Sudeshna; Goswami, Arijit; Adhikary, Amit; Konar, Sanjit; Mondal, Raju |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 12 |
Pages of publication | 6391 |
a | 10.1258 ± 0.0011 Å |
b | 23.35 ± 0.003 Å |
c | 12.4335 ± 0.0014 Å |
α | 90° |
β | 109.325 ± 0.004° |
γ | 90° |
Cell volume | 2774.1 ± 0.6 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1897 |
Residual factor for significantly intense reflections | 0.0746 |
Weighted residual factors for significantly intense reflections | 0.1702 |
Weighted residual factors for all reflections included in the refinement | 0.223 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179669 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22. |
4512218.cif |
131347 | 2015-02-07 | cif/ Updating files of 4512216, 4512217, 4512218 Original log message: Adding full bibliography for 4512216--4512218.cif. |
4512218.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4512218.cif |
126003 | 2014-10-30 | cif/ Adding structures of 4512218 via cif-deposit CGI script. |
4512218.cif |
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