SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH
In the refinement of the crystal structure of [Cd(C12H10N4)(C15H9O2)2(CH3OH)].0.5H2O.CH3OH, the lattice water molecule was not located by difference Fourier synthesis but was instead deduced by using SQUEEZE owing to severe disorder of the water molecule in the otherwise ordered crystal structure. ...
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| Format: | Article |
| Language: | English |
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Society of Chemists and Technologists of Macedonia
2015-05-01
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| Series: | Macedonian Journal of Chemistry and Chemical Engineering |
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| Online Access: | https://mjcce.org.mk/index.php/MJCCE/article/view/628 |
| _version_ | 1818944169128755200 |
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| author | Seik Weng Ng |
| author_facet | Seik Weng Ng |
| author_sort | Seik Weng Ng |
| collection | DOAJ |
| description | In the refinement of the crystal structure of [Cd(C12H10N4)(C15H9O2)2(CH3OH)].0.5H2O.CH3OH, the lattice water molecule was not located by difference Fourier synthesis but was instead deduced by using SQUEEZE owing to severe disorder of the water molecule in the otherwise ordered crystal structure. Similarly deduced were the two symmetry-independent methanol molecules in [Cd(C12H10N4)1.5(C15H9O2)2].CH3OH. The first coordination polymer adopts a chain motif and the second a layer motif; for both, the N-heterocycle functions as a bridge to connect adjacent metal atoms. The solvent molecules are presumed to reside in voids, which are themselves connected into channels. The crystallographic program Crystal Explorer was used in the illustration of the channels. Crystal data C44H37N4O6.5Cd: FW = 838.18, monoclinic, P21/n, a = 16.7871(4) Å, b = 26.5431(5) Å, c = 18.7034(5) Å, b = 111.915(3)°, V = 7731.7(3) Å3. Crystal data for C49H38N6O5.5Cd: FW = 911.25, monoclinic, P21/c, a = 11.0586(3) Å, b = 23.5007(6) Å, c = 17.3454(5) Å, b = 105.626(3)°, V = 4341.2(2) Å3. |
| first_indexed | 2024-12-20T07:38:57Z |
| format | Article |
| id | doaj.art-908eb69025194c3086ffcede3630f29a |
| institution | Directory Open Access Journal |
| issn | 1857-5552 1857-5625 |
| language | English |
| last_indexed | 2024-12-20T07:38:57Z |
| publishDate | 2015-05-01 |
| publisher | Society of Chemists and Technologists of Macedonia |
| record_format | Article |
| series | Macedonian Journal of Chemistry and Chemical Engineering |
| spelling | doaj.art-908eb69025194c3086ffcede3630f29a2022-12-21T19:48:10ZengSociety of Chemists and Technologists of MacedoniaMacedonian Journal of Chemistry and Chemical Engineering1857-55521857-56252015-05-01341576110.20450/mjcce.2015.628253SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OHSeik Weng Ng0Department of Chemistry University of Malaya 50603 Kuala Lumpur and Chemistry Department, King Abdulaziz University, Jeddah, Saudi ArabiaIn the refinement of the crystal structure of [Cd(C12H10N4)(C15H9O2)2(CH3OH)].0.5H2O.CH3OH, the lattice water molecule was not located by difference Fourier synthesis but was instead deduced by using SQUEEZE owing to severe disorder of the water molecule in the otherwise ordered crystal structure. Similarly deduced were the two symmetry-independent methanol molecules in [Cd(C12H10N4)1.5(C15H9O2)2].CH3OH. The first coordination polymer adopts a chain motif and the second a layer motif; for both, the N-heterocycle functions as a bridge to connect adjacent metal atoms. The solvent molecules are presumed to reside in voids, which are themselves connected into channels. The crystallographic program Crystal Explorer was used in the illustration of the channels. Crystal data C44H37N4O6.5Cd: FW = 838.18, monoclinic, P21/n, a = 16.7871(4) Å, b = 26.5431(5) Å, c = 18.7034(5) Å, b = 111.915(3)°, V = 7731.7(3) Å3. Crystal data for C49H38N6O5.5Cd: FW = 911.25, monoclinic, P21/c, a = 11.0586(3) Å, b = 23.5007(6) Å, c = 17.3454(5) Å, b = 105.626(3)°, V = 4341.2(2) Å3.https://mjcce.org.mk/index.php/MJCCE/article/view/628solvent molecules, voids, squeeze, crystal explorer |
| spellingShingle | Seik Weng Ng SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH Macedonian Journal of Chemistry and Chemical Engineering solvent molecules, voids, squeeze, crystal explorer |
| title | SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH |
| title_full | SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH |
| title_fullStr | SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH |
| title_full_unstemmed | SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH |
| title_short | SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH |
| title_sort | squeeze for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of cd c12h10n4 c15h9o2 2 ch3oh ·0 5h2o·ch3oh and cd c12h10n4 1 5 c15h9o2 2 ·ch3oh |
| topic | solvent molecules, voids, squeeze, crystal explorer |
| url | https://mjcce.org.mk/index.php/MJCCE/article/view/628 |
| work_keys_str_mv | AT seikwengng squeezefortreatingseverelydisorderedsolventmoleculesintherefinementoftheotherwiseorderedcrystalstructuresofcdc12h10n4c15h9o22ch3oh05h2och3ohandcdc12h10n415c15h9o22ch3oh |