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| cod [2026/06/24 10:30] – Michael Böhme | cod [2026/08/03 14:45] (current) – [Example Structures] Michael Böhme |
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| shapeXT provides seamless, direct access to the [[http://www.crystallography.net/|Crystallography Open Database (COD)]]. With over 400,000 open-access crystal structures available, you can instantly fetch and visualize molecules, extended solids, and frameworks without having to manually download files from your web browser. | shapeXT provides seamless, direct access to the [[http://www.crystallography.net/|Crystallography Open Database (COD)]]. With over 400,000 open-access crystal structures available, you can instantly fetch and visualize molecules, extended solids, and frameworks without having to manually download files from your web browser. |
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| ===== How to Import a Structure ===== | ===== How to Import a Structure ===== |
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| | {{ :cod_import.png?400 |}} \\ |
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| - In the top menu bar, navigate to **File -> Import -> Import Structure from COD...** | - In the top menu bar, navigate to **File -> Import -> Import Structure from COD...** |
| - A dialog box will appear. Enter the 7-digit **COD ID** of the desired structure. | - A dialog box will appear. Enter the 7-digit **COD ID** (''1000000''--''9999999'') of the desired structure. |
| - Click **Import** (or press Enter). | - Click **Import Structure** (or press Enter). |
| - shapeXT will automatically fetch the data from the database and render the structure in your viewport immediately. | - shapeXT will automatically fetch the data from the database and render the structure immediately. |
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| | <WRAP center round tip 60%> |
| | If you do not know the ID of a specific compound, you can use the search mask on the official [[http://www.crystallography.net/cod/search.html|COD website]] to find it, and then plug the resulting 7-digit ID directly into shapeXT. |
| | </WRAP> |
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| //**Tip:** If you do not know the ID of a specific compound, you can use the search mask on the official [[http://www.crystallography.net/cod/search.html|COD website]] to find it, and then plug the resulting 7-digit ID directly into shapeXT.// | \\ |
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| ===== Example Structures ===== | ===== Example Structures ===== |
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| ^ COD ID ^ Category ^ Compound ^ Short Description ^ | ^ COD ID ^ Category ^ Compound ^ Short Description ^ |
| | 1000041 | **Common / Teaching** | Halite (NaCl) | The classic face-centered cubic ionic lattice. | | | ''1000041'' | Teaching | Halite (NaCl) | The classic face-centered cubic ionic lattice. | |
| | 1011023 | **Common / Teaching** | Water Ice Ih (H<sub>2</sub>O) | Ordinary hexagonal water ice. | | | ''1011023'' | Teaching | Water Ice Ih (H<sub>2</sub>O) | Ordinary hexagonal water ice. | |
| | 2006362 | **Common / Teaching** | alpha-Sulfur (S<sub>8</sub>) | The stable orthorhombic form of sulfur at room temperature, featuring visually distinct crown-shaped cyclic molecules. | | | ''9011362'' | Teaching | α-Sulfur (S<sub>8</sub>) | The stable orthorhombic form of sulfur at room temperature, featuring visually distinct crown-shaped cyclic molecules. | |
| | 9007531 | **Solid State** | Rutile (TiO<sub>2</sub>) | The most common natural form of titanium dioxide. | | | ''3500015'' | Teaching | Sucrose (C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>) | Standard table sugar. | |
| | 1001452 | **Solid State** | YBCO (YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>) | A famous high-temperature cuprate superconductor. | | | ''2300259'' | Teaching | Gypsum (CaSO<sub>4</sub> · 2 H<sub>2</sub>O) | Ordinary gypsum. | |
| | 1507895 | **Organometallic** | Ferrocene (Fe(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>) | A prototypical sandwich compound. | | | ''5910168'' | Teaching | Copper Sulfate (CuSO<sub>4</sub>) | Anhydrous form of copper(II) sulfate. | |
| | 4112548 | **MOFs** | MOF-5 (IRMOF-1) | A highly porous zinc-terephthalate framework. | | | ''9007531'' | Solid State | Rutile (TiO<sub>2</sub>) | The common natural form of titanium dioxide. | |
| | 2300380 | **MOFs** | HKUST-1 | A copper-based MOF featuring secondary building units (paddlewheel nodes). | | | ''1001452'' | Solid State | YBCO (YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub>) | A common high-temperature cuprate superconductor. | |
| | 4504094 | **Biomimetic** | Zinc Porphyrin | A metalloporphyrin framework. | | | ''2101932'' | Organometallic | Ferrocene (Fe(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>) | A prototypical sandwich compound. | |
| | 1547325 | **Medicinal / Inorganic** | Cisplatin ([PtCl<sub>2</sub>(NH<sub>3</sub>)<sub>2</sub>]) | An anti-cancer metallodrug. | | | ''4112548'' | MOFs | MOF-5 (IRMOF-1) | A highly porous zinc-terephthalate framework. | |
| | 4100931 | **Magnetochemistry** | Prussian Blue | A classic mixed-valence Fe(II)/Fe(III) coordination polymer framework. | | | ''2300380'' | MOFs | HKUST-1 | A copper-based MOF featuring secondary building units (paddlewheel nodes). | |
| | 1007043 | **Photochemistry** | Silver Phosphate (Ag<sub>3</sub>PO<sub>4</sub>) | A robust visible-light-driven photocatalyst widely studied for solar water oxidation and organic pollutant degradation. | | | ''4504094'' | Biomimetic | Zinc Porphyrin | A metalloporphyrin framework. | |
| | 1537521 | **Organic Chemistry** | Sucrose (C<sub>12</sub>H<sub>22</sub>O<sub>11</sub>) | Standard table sugar. | | | ''1007043'' | Photochemistry | Silver Phosphate (Ag<sub>3</sub>PO<sub>4</sub>) | A robust visible-light-driven photocatalyst widely studied for solar water oxidation and organic pollutant degradation. | |
| | 7101903 | **Organic Chemistry** | Omeprazole | A complex pharmaceutical organic solid. | | | ''7101903'' | Organic Chemistry | Omeprazole | A complex pharmaceutical organic solid. | |