Project M
Published October 22, 2025 | Version v1
Dataset Open

578646-mythen_summed.xye

Creators

  • 1. Diamond Light Source
  • 2. Rosalind Franklin Institute
  • 3. Wellcome Trust
  • 4. European Synchrotron Radiation Facility

Files

Files (738.1 kB)

Name Size Download all
md5:4dead43e9ecd08d10347902267073b7e
738.1 kB Download

Additional details

Domain Specific Metadata

 
Property Value
Number of elements 3
Elements C
Ca
O
Elements ratios 0.2
0.2
0.6
Instrument synchrotron Diamond Light Source (https://www.diamond.ac.uk/Home.html)
Instrument beamline I11 (https://www.diamond.ac.uk/Instruments/Crystallography/I11/layout.html)
Instrument calibrant Si640c (https://tsapps.nist.gov/srmext/certificates/archives/640c.pdf)
Instrument wavelength 0.82571125
Instrument detector Mythen II Position Sensitive Detector
Instrument zero error 0.0032767863
Instrument zero error - further information Calibration of Si640c (https://tsapps.nist.gov/srmext/certificates/archives/640c.pdf) dataset: 578401-mythen_summedSILICON640C.xye (https://zenodo.org/records/7871450/files/578401-mythen_summedSILICON640C.xye)
Instrument axial divergence 3.26757331
Additive - label Thr
Additive - concentration 1.25
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:16857
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:15705
https://www.ebi.ac.uk/chebi/CHEBI:83813
https://www.ebi.ac.uk/chebi/CHEBI:22658
https://www.ebi.ac.uk/chebi/CHEBI:26986
Additive - ChEBI molecule class names L-α-amino acid
proteinogenic amino acid
aspartate family amino acid
threonine
Additive - name L-threonine
Additive - IUPAC name L-threonine
Additive - formula C4H9NO3
Additive - mass 119.12
Additive - canonical SMILES CC@@H (O)C@H (N)C(=O)O
Additive - standard InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
Additive - standard InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N
Calcite phase present True
Calcite unit-cell length a 4.99443
Calcite unit-cell length b 4.99443
Calcite unit-cell length c 17.08409
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 15.76026
Vaterite phase present True
Vaterite unit-cell length a 4.12795
Vaterite unit-cell length b 4.12795
Vaterite unit-cell length c 8.47257
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 84.23974
Structure ID 578646-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 5.56067
Goodness of Fit 6.73413
Maximum Intensity 262678.74473700003
Additive - pKa (COOH group) 2.2
Additive - pKb (NH2 group) 8.96
Additive - pI 5.6
Degree of Crystallinity 53.95939