44 Checkcif PPTs View free & download

Data Exchange, Quality Assurance and Integrated Data Publication (CIF and checkCIF) PowerPoint PPT Presentation

Data Exchange, Quality Assurance and Integrated Data Publication (CIF and checkCIF) - IUCr submission for the ALPSP Award for Publishing Innovation 2006 ... assigned chirality. Severe problem. In this example, some mandatory ...

IUCr submission for the ALPSP Award for Publishing Innovation 2006 ... assigned chirality. Severe problem. In this example, some mandatory ...

| PowerPoint PPT presentation | free to download

Structure Validation in Chemical Crystallography with CheckCIF/PLATON PowerPoint PPT Presentation

Structure Validation in Chemical Crystallography with CheckCIF/PLATON - Structure Validation in Chemical Crystallography with CheckCIF/PLATON Ton Spek, National Single Crystal Service Facility, Utrecht University The Netherlands

Structure Validation in Chemical Crystallography with CheckCIF/PLATON Ton Spek, National Single Crystal Service Facility, Utrecht University The Netherlands

| PowerPoint PPT presentation | free to download

Data Exchange, Quality Assurance and Integrated Data Publication (CIF and checkCIF) - More integration between data and literature Interoperability with domains beyond crystallography Data Exchange, Quality Assurance and Integrated Data Publication ...

More integration between data and literature Interoperability with domains beyond crystallography Data Exchange, Quality Assurance and Integrated Data Publication ...

| PowerPoint PPT presentation | free to view

PLATON TUTORIAL PowerPoint PPT Presentation

PLATON TUTORIAL - PLATON TUTORIAL A.L.Spek, ... What is PLATON A Multipurpose Crystallographic Tool Compatible with and Complementary to P.D. SHELX & Bruker-AXS SHELXTL Public ...

PLATON TUTORIAL A.L.Spek, ... What is PLATON A Multipurpose Crystallographic Tool Compatible with and Complementary to P.D. SHELX & Bruker-AXS SHELXTL Public ...

| PowerPoint PPT presentation | free to download

The PLATON Toolbox History and Applications PowerPoint PPT Presentation

The PLATON Toolbox History and Applications - Later: Migration to the in-house (micro)VAX Platform. ... Interactive tool for least squares plane and angle between planes calculations. Interactive molfit options.

Later: Migration to the in-house (micro)VAX Platform. ... Interactive tool for least squares plane and angle between planes calculations. Interactive molfit options.

| PowerPoint PPT presentation | free to download

An Update on Current and New Structure Analysis Tools in PLATON PowerPoint PPT Presentation

An Update on Current and New Structure Analysis Tools in PLATON - An Update on Current and New Structure Analysis Tools in PLATON Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands.

An Update on Current and New Structure Analysis Tools in PLATON Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands.

| PowerPoint PPT presentation | free to download

PLATON%20TUTORIAL PowerPoint PPT Presentation

PLATON%20TUTORIAL - PLATON TUTORIAL A.L.Spek, National Single Crystal Service Facility, Utrecht, The Netherlands. Who Are We ? We, a small group of 3 to 4 people run a National Single ...

PLATON TUTORIAL A.L.Spek, National Single Crystal Service Facility, Utrecht, The Netherlands. Who Are We ? We, a small group of 3 to 4 people run a National Single ...

| PowerPoint PPT presentation | free to download

An Update on Current and New Structure Analysis Tools in PLATON - An Update on Current and New Structure Analysis Tools in PLATON Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands.

An Update on Current and New Structure Analysis Tools in PLATON Ton Spek, Bijvoet Center for Biomolecular Research, Utrecht University, The Netherlands.

| PowerPoint PPT presentation | free to download

PLATON TUTORIAL - Molecular Graphics (PLUTON, ORTEP,Fourier) Absorption Correction Tools(MULABS,TOMPA) ... Automatic PLUTON style PLOT. Simulated Powder Pattern. H-Bond Table ...

Molecular Graphics (PLUTON, ORTEP,Fourier) Absorption Correction Tools(MULABS,TOMPA) ... Automatic PLUTON style PLOT. Simulated Powder Pattern. H-Bond Table ...

| PowerPoint PPT presentation | free to view

Enabling the reusability of scientific data: Experiences with designing an open access infrastructure for sharing datasets PowerPoint PPT Presentation

Enabling the reusability of scientific data: Experiences with designing an open access infrastructure for sharing datasets - Enabling the reusability of scientific data: Experiences with designing an open access infrastructure for sharing datasets Simon J. Coles EPSRC National ...

Enabling the reusability of scientific data: Experiences with designing an open access infrastructure for sharing datasets Simon J. Coles EPSRC National ...

| PowerPoint PPT presentation | free to view

Crystal Structure Validation: The IUCr tool to distinguish GOOD and trustable single crystal structures from BAD and UGLY reports PowerPoint PPT Presentation

Crystal Structure Validation: The IUCr tool to distinguish GOOD and trustable single crystal structures from BAD and UGLY reports - Title: Automatic Detection of Poor or Incorrect Single Crystal Structures Author: a.l.spek Last modified by: Anthony Spek Created Date: 7/29/2002 8:16:05 PM

Title: Automatic Detection of Poor or Incorrect Single Crystal Structures Author: a.l.spek Last modified by: Anthony Spek Created Date: 7/29/2002 8:16:05 PM

| PowerPoint PPT presentation | free to download

PLATON, A Multipurpose Crystallographic Tool PowerPoint PPT Presentation

PLATON, A Multipurpose Crystallographic Tool - Title: PLATON TUTORIAL Author: spek Last modified by: spek Created Date: 5/15/2003 3:07:55 PM Document presentation format: On-screen Show Company

Title: PLATON TUTORIAL Author: spek Last modified by: spek Created Date: 5/15/2003 3:07:55 PM Document presentation format: On-screen Show Company

| PowerPoint PPT presentation | free to download

Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UGLY reports PowerPoint PPT Presentation

Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UGLY reports - Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UGLY reports A.L.Spek Utrecht University The Netherlands

Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UGLY reports A.L.Spek Utrecht University The Netherlands

| PowerPoint PPT presentation | free to download

The MISSYM Family: Software for the detection of Missed or Pseudo Symmetry PowerPoint PPT Presentation

The MISSYM Family: Software for the detection of Missed or Pseudo Symmetry - The MISSYM Family: Software for the detection of Missed or Pseudo Symmetry A.L.Spek Utrecht University The Netherlands OVERVIEW Correct space group assignment to a ...

The MISSYM Family: Software for the detection of Missed or Pseudo Symmetry A.L.Spek Utrecht University The Netherlands OVERVIEW Correct space group assignment to a ...

| PowerPoint PPT presentation | free to download

PLATON and STRUCTURE VALIDATION PowerPoint PPT Presentation

PLATON and STRUCTURE VALIDATION - Calculation of Kitaigorodskii Packing Index ... Note:SHELXL lacks option for fixed contribution to Structure Factor Calculation. ... Calculate difference map (FFT) ...

Calculation of Kitaigorodskii Packing Index ... Note:SHELXL lacks option for fixed contribution to Structure Factor Calculation. ... Calculate difference map (FFT) ...

| PowerPoint PPT presentation | free to view

PLATON, A Multipurpose Crystallographic Tool - Semi Public domain' (I.e. free-of-charge for academics, but with a License Fee ... DEFINE SOLVENT ACCESSIBLE VOID. STEP # 3 EXTEND INNER VOLUME WITH POINTS WITHIN ...

Semi Public domain' (I.e. free-of-charge for academics, but with a License Fee ... DEFINE SOLVENT ACCESSIBLE VOID. STEP # 3 EXTEND INNER VOLUME WITH POINTS WITHIN ...

| PowerPoint PPT presentation | free to view

Bloomsbury%20Conference,%20London PowerPoint PPT Presentation

Bloomsbury%20Conference,%20London - Bloomsbury Conference, London

Bloomsbury Conference, London

| PowerPoint PPT presentation | free to download

From Papertape Input to PowerPoint PPT Presentation

From Papertape Input to - From Papertape Input to Forensic Crystallography A History of the Program PLATON Ton Spek, Bijvoet Center Utrecht University The Netherlands

From Papertape Input to Forensic Crystallography A History of the Program PLATON Ton Spek, Bijvoet Center Utrecht University The Netherlands

| PowerPoint PPT presentation | free to download

Structure Validation in Chemical Crystallography with CheckCIFPLATON - ... Standard Computer Readable Format for ... required to be available in the computer readable CIF format. ... Computer and Human Readable Ascii encoded file ...

... Standard Computer Readable Format for ... required to be available in the computer readable CIF format. ... Computer and Human Readable Ascii encoded file ...

| PowerPoint PPT presentation | free to view

The SystemS Approach to Automated Structure Determination: Problems and Solutions PowerPoint PPT Presentation

The SystemS Approach to Automated Structure Determination: Problems and Solutions - Yes, in many cases given good quality low temperature reflection data and ... atom structures with no disorder and with no unknown solvent of crystallization. ...

Yes, in many cases given good quality low temperature reflection data and ... atom structures with no disorder and with no unknown solvent of crystallization. ...

| PowerPoint PPT presentation | free to view

PLATON, New Options PowerPoint PPT Presentation

PLATON, New Options - PLATON, New Options Ton Spek, National Single Crystal Structure Facility, Utrecht, The Netherlands. Delft, Sept. 18, 2006. Overview of this Presentation PLATON ...

PLATON, New Options Ton Spek, National Single Crystal Structure Facility, Utrecht, The Netherlands. Delft, Sept. 18, 2006. Overview of this Presentation PLATON ...

| PowerPoint PPT presentation | free to download

Automatic Detection of Poor or Incorrect Single Crystal Structures PowerPoint PPT Presentation

Automatic Detection of Poor or Incorrect Single Crystal Structures - Solvent Accessible Voids in the Structure. Unusual Displacement Parameters ... Surface a problem that only an experienced Crystallographer might be able to Address ...

Solvent Accessible Voids in the Structure. Unusual Displacement Parameters ... Surface a problem that only an experienced Crystallographer might be able to Address ...

| PowerPoint PPT presentation | free to download

Single Crystal Structure Determination of Organic and Organometallic Compounds PowerPoint PPT Presentation

Single Crystal Structure Determination of Organic and Organometallic Compounds - Single Crystal Structure Determination of Organic and Organometallic Compounds A.L. (Ton) Spek National Single Crystal Service Facility Utrecht University

Single Crystal Structure Determination of Organic and Organometallic Compounds A.L. (Ton) Spek National Single Crystal Service Facility Utrecht University

| PowerPoint PPT presentation | free to download

Crystal Structure Validation with PLATON PowerPoint PPT Presentation

Crystal Structure Validation with PLATON - Some Examples of Recently Published Structures with a Problem that Apparently ... did not access) the primary data other than the ORTEP illustration in the paper. ...

Some Examples of Recently Published Structures with a Problem that Apparently ... did not access) the primary data other than the ORTEP illustration in the paper. ...

| PowerPoint PPT presentation | free to view

Structure Validation in Chemical Crystallography Principles and Application PowerPoint PPT Presentation

Structure Validation in Chemical Crystallography Principles and Application - An analyses of the nearly 500000 structures in the CSD ... Pentamethylcyclopentadienyl Anion (Cp*-) PENTAMETHYLCYCLOPENTADIENYL CATION. ASSIGNED BOND-TYPES ...

An analyses of the nearly 500000 structures in the CSD ... Pentamethylcyclopentadienyl Anion (Cp*-) PENTAMETHYLCYCLOPENTADIENYL CATION. ASSIGNED BOND-TYPES ...

| PowerPoint PPT presentation | free to view

Validation and checking of crystal structures PowerPoint PPT Presentation

Validation and checking of crystal structures - Validation and checking of crystal structures Alexander J. Blake, University of Nottingham, UK and Anthony Linden, University of Zurich, Switzerland

Validation and checking of crystal structures Alexander J. Blake, University of Nottingham, UK and Anthony Linden, University of Zurich, Switzerland

| PowerPoint PPT presentation | free to download

Structure Comparison, Analysis and Validation PowerPoint PPT Presentation

Structure Comparison, Analysis and Validation - Detection of residues and derivation of the Moiety formula, Z and Z' ... The O-H moiety is generally, with very few exceptions, part of a D-H..A system. ...

Detection of residues and derivation of the Moiety formula, Z and Z' ... The O-H moiety is generally, with very few exceptions, part of a D-H..A system. ...

| PowerPoint PPT presentation | free to view

The PLATON Toolbox PowerPoint PPT Presentation

The PLATON Toolbox - Calculation of Kitaigorodskii Packing Index ... Note:SHELXL lacks option for fixed contribution to Structure Factor Calculation. ... Calculate difference map (FFT) ...

Calculation of Kitaigorodskii Packing Index ... Note:SHELXL lacks option for fixed contribution to Structure Factor Calculation. ... Calculate difference map (FFT) ...

| PowerPoint PPT presentation | free to view

Software Tools for the Analysis of Z 1 Structures PowerPoint PPT Presentation

Software Tools for the Analysis of Z 1 Structures - Entries with Z' 1 = 23711 (10%) # Entries with Z' = 2 = 20779 ... QUATERNION FIT. Cg1 0.946 0.234 0.592. Cg2 0.441 0.253 0.581. Observations ...

Entries with Z' 1 = 23711 (10%) # Entries with Z' = 2 = 20779 ... QUATERNION FIT. Cg1 0.946 0.234 0.592. Cg2 0.441 0.253 0.581. Observations ...

| PowerPoint PPT presentation | free to download

Programming the Science of Crystallography PowerPoint PPT Presentation

Programming the Science of Crystallography - Title: Programming the Science of Crystallography Author: spek Last modified by: Anthony Spek Created Date: 8/8/2005 3:08:56 PM Document presentation format

Title: Programming the Science of Crystallography Author: spek Last modified by: Anthony Spek Created Date: 8/8/2005 3:08:56 PM Document presentation format

| PowerPoint PPT presentation | free to download

Validation and checking of crystal structures - Alert A Atom C58A ADP max/min Ratio 18.00. ALERT LEVELS. B Significant action needed? ... A/B/C indicate the seriousness of the problem. Not all combinations ...

Alert A Atom C58A ADP max/min Ratio 18.00. ALERT LEVELS. B Significant action needed? ... A/B/C indicate the seriousness of the problem. Not all combinations ...

| PowerPoint PPT presentation | free to view

Improved Reporting of Crystal Structures: the Impact of Publishing Policy on Data Quality PowerPoint PPT Presentation

Improved Reporting of Crystal Structures: the Impact of Publishing Policy on Data Quality - Check internal consistency of data dependencies (CIF dictionary) ... applications in other scientific, medical, and indeed social sciences publishing. ...

Check internal consistency of data dependencies (CIF dictionary) ... applications in other scientific, medical, and indeed social sciences publishing. ...

| PowerPoint PPT presentation | free to view

The Crystallographic Information File CIF Description and Usage PowerPoint PPT Presentation

The Crystallographic Information File CIF Description and Usage - An Overview of the Status of Single Crystal X-Ray Structure Determination ... A pretty picture, but what about the numbers ... Parameter Model Refinement ...

An Overview of the Status of Single Crystal X-Ray Structure Determination ... A pretty picture, but what about the numbers ... Parameter Model Refinement ...

| PowerPoint PPT presentation | free to view

Structure Validation in Chemical Crystallography PowerPoint PPT Presentation

Structure Validation in Chemical Crystallography - Introduction to the Problems that are addressed by Structure Validation in ... did not access) the primary data other than the ORTEP illustration in the paper. ...

Introduction to the Problems that are addressed by Structure Validation in ... did not access) the primary data other than the ORTEP illustration in the paper. ...

| PowerPoint PPT presentation | free to view

Automatic Detection of Poor or Incorrect Single Crystal Structures - with limited crystallographic background. Using CCD detectors ... Crystal structures solved using Black-Box crystallographic firmware. Why Automated Validation? ...

with limited crystallographic background. Using CCD detectors ... Crystal structures solved using Black-Box crystallographic firmware. Why Automated Validation? ...

| PowerPoint PPT presentation | free to view

Bloomsbury Conference, London - Bloomsbury Conference, London

Bloomsbury Conference, London

| PowerPoint PPT presentation | free to download

Crystal Structure Validation: The IUCr tool to distinguish GOOD and trustable single crystal structu PowerPoint PPT Presentation

Crystal Structure Validation: The IUCr tool to distinguish GOOD and trustable single crystal structu - International Union of Crystallography ... (confirmed by X-ray crystallography ! ... Dorothy Hodgkins claim that X-ray crystallography can deliver new science is ...

International Union of Crystallography ... (confirmed by X-ray crystallography ! ... Dorothy Hodgkins claim that X-ray crystallography can deliver new science is ...

| PowerPoint PPT presentation | free to view

The PLATONTwinRotMat Tool for Twinning Detection PowerPoint PPT Presentation

The PLATONTwinRotMat Tool for Twinning Detection - Partially overlapped reciprocal lattices ... See overlap in reciprocal space. Refinement Results. Based on HKLF5 file with two matrices ...

Partially overlapped reciprocal lattices ... See overlap in reciprocal space. Refinement Results. Based on HKLF5 file with two matrices ...

| PowerPoint PPT presentation | free to view

Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UG PowerPoint PPT Presentation

Structure Validation: How to distinguish GOOD and reliable single crystal structures from BAD and UG - Yes, in most cases, in particular in the hands of ... Pentamethylcyclopentadienyl Anion (Cp*-) PENTAMETHYLCYCLOPENTADIENYL CATION. ASSIGNED BOND-TYPES ...

Yes, in most cases, in particular in the hands of ... Pentamethylcyclopentadienyl Anion (Cp*-) PENTAMETHYLCYCLOPENTADIENYL CATION. ASSIGNED BOND-TYPES ...

| PowerPoint PPT presentation | free to view

Programming the Science of Crystallography - CENTRE AT LEAST 1.2 ANGSTROM AWAY. DEFINE SOLVENT ACCESSIBLE VOID ... 1.2 ANGSTROM FROM ITS OUTER BOUNDS. Voids: Algorithm. Expand the unitcell contents to P1 ...

CENTRE AT LEAST 1.2 ANGSTROM AWAY. DEFINE SOLVENT ACCESSIBLE VOID ... 1.2 ANGSTROM FROM ITS OUTER BOUNDS. Voids: Algorithm. Expand the unitcell contents to P1 ...

| PowerPoint PPT presentation | free to download

PLATON, A set of Tools for the Interpretation of Structural Results PowerPoint PPT Presentation

PLATON, A set of Tools for the Interpretation of Structural Results - SQUEEZE Handling of Disordered Solvents in Least Squares Refinement ... (Based on the analysis of poorly fitting reflections of the type F(obs) F(calc) ...

SQUEEZE Handling of Disordered Solvents in Least Squares Refinement ... (Based on the analysis of poorly fitting reflections of the type F(obs) F(calc) ...

| PowerPoint PPT presentation | free to view

Crystallography: Where to go when all else fails. (We can’t help Bragging) PowerPoint PPT Presentation

Crystallography: Where to go when all else fails. (We can’t help Bragging) - Crystallography: Where to go when all else fails. (We can t help Bragging) Dr. Amy A. Sarjeant X-Ray Crystallographer, IMSERC Northwestern University

Crystallography: Where to go when all else fails. (We can t help Bragging) Dr. Amy A. Sarjeant X-Ray Crystallographer, IMSERC Northwestern University

| PowerPoint PPT presentation | free to view

Challenges and issues relating to the use of Representation Information in the digital curation of C PowerPoint PPT Presentation

Challenges and issues relating to the use of Representation Information in the digital curation of C - This work is licensed under the Creative Commons Attribution-NonCommercial ... Sheer amount of information to be structured and documented ...

This work is licensed under the Creative Commons Attribution-NonCommercial ... Sheer amount of information to be structured and documented ...

| PowerPoint PPT presentation | free to view

The MISSYM Family: Software for the detection of Missed or Pseudo Symmetry - Reflection data are needed for follow-up analysis by least-squares refinement. ... Allows for a number of non-fitting atoms. Handles sub-cells. ( structure prediction) ...

Reflection data are needed for follow-up analysis by least-squares refinement. ... Allows for a number of non-fitting atoms. Handles sub-cells. ( structure prediction) ...

| PowerPoint PPT presentation | free to view

Checkcif PowerPoint PPT Presentations