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8 Results Found
  • What is CSD-Xpedite?

    … CSD-Xpedite was launched in May 2013 to manage depositions and create entries for the Cambridge Structural Database (CSD). This new architecture enables …

  • What happens to any additional email addresses that I add during the deposition process?

    … All email addresses that are added during the deposition process are added to our secure internal system (CSD-Xpedite) and will be associated with the deposition records. All correspondence related to the deposition, including details of the deposition numbers assigned to the structures, will be sent to all associated email addresses. …

  • How are 2D chemical diagrams generated during the deposition process?

    … 2D chemical diagrams are automatically generated by our internal processing system (CSD-Xpedite) using the 3D coordinates in the deposited files. The system uses all the existing structures in the CSD to help in defining the most likely representation of the chemistry for the structure and an internal diagram generation program is used to produce the optimal layout for the chemical diagram. …

  • I have just deposited a structure, why isn’t it available in the ‘My Structures’ view?

    … After you deposit a structure through the deposition service the data is processed into our internal CSD-Xpedite system. During the process the data goes through a number of checks and this may take some time. Until the data has been added to our systems the details of the structure will not be displayed in your My Structures view. If you believe that a recently deposited structure is missing from your view then please email deposit@ccdc.cam.ac.uk …

  • Why is a 2D chemical diagram not created for one of my structures during the deposition process?

    … 2D diagrams are automatically created using our internal processing system (CSD-Xpedite). The systems use the existing data already in the CSD to help define the chemistry in the structure. If the structure is very complicated or contains unusual chemistry then our systems may struggle to define the chemistry in the structure. In these cases, our diagram generation code may timeout and a diagram will then not be displayed during the deposition process. For structures that fit the criteria for the CSD a chemical diagram for the structure will be created by our team of expert scientific editors during the validation process. …

  • How do I view anisotropic displacement parameters (ADPs) for CSD entries?

    … Anisotropic displacement parameters (ADPs – also called thermal ellipsoids) can be viewed directly from the Mercury visualiser window. The ADPs can be seen by either selecting the ‘Ellipsoid’ style from the display toolbar, or via Display > Styles > Ellipsoid from the top menu. Currently, ADPs are only available for the majority of recent CSD entries based on our internal CSD-Xpedite database format which was implemented in 2013 (https://www.ccdc.cam.ac.uk/support-and-resources/support/case/?caseid=702b1370-0302-4503-8daf-a94337e07978) - this covers over 800,000 CSD entries. A subset of CSD entries containing ADP information can be viewed from ConQuest as a subset via View Databases > Subsets in CSD version 5.43 (November 2021) > ADPs available subset from the top menu. As we continue to replace the underlying technologies in the CSD Portfolio ADPs will also become available for older CSD entries. …

  • Can I deposit large CIFs that include reflection data?

    … Yes, the CCDC is able to accept all CIF files. Some CIF files contain additional information that results in very large files sizes (for example CIFs generated using SHELXL-2013 include embedded .hkl and .res data). Our internal system that we use to create the CSD, CSD-Xpedite, has been designed to deal with these large depositions.   CIF files up to 50MB in size can be deposited directly with the CCDC via our online deposition service which is available at www.ccdc.cam.ac.uk/deposit. If the CIF you wish to upload exceeds 50MB then:   If there are multiple structures and data_ values please split these up into individual files so there is one structure per file Compress (zip up) the file prior to upload If your file is still larger than 50MB please deposit your data by following the instructions below: Click on the following link to open in a web browser: https://fileshare.ccdc.cam.ac.uk:5001/sharing/KBbkaNaOA Drag and drop files onto the folder icon or click "Choose files" and select the file you would like to upload. Enter your name & email address if prompted.  Click upload. Please also send an email to deposit@ccdc.cam.ac.uk to let us know your details and the name of the file you have added otherwise we will be unable to email you your deposition numbers. …

  • I know that a particular crystal structure has been published, why is it not included in the latest release of the database?

    … The CCDC continues to build strong links with publishers and CSD-Xpedite, our new internal architecture for CCDC data, has helped to accelerate the process …