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

578555-mythen_summed.xye

Creators

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

Files

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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 Cys
Additive - concentration 1.5
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:17561
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:26650
https://www.ebi.ac.uk/chebi/CHEBI:15356
Additive - ChEBI molecule class names L-α-amino acid
proteinogenic amino acid
serine family amino acid
cysteine
Additive - name L-cysteine
Additive - IUPAC name L-cysteine
Additive - formula C3H7NO2S
Additive - mass 121.161
Additive - canonical SMILES NC@@H (CS)C(=O)O
Additive - standard InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Additive - standard InChIKey XUJNEKJLAYXESH-REOHCLBHSA-N
Calcite phase present True
Calcite unit-cell length a 4.99401
Calcite unit-cell length b 4.99401
Calcite unit-cell length c 17.08724
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 83.31473
Vaterite phase present True
Vaterite unit-cell length a 4.12724
Vaterite unit-cell length b 4.12724
Vaterite unit-cell length c 8.47359
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 16.68527
Structure ID 578555-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 5.2827
Goodness of Fit 6.40041
Maximum Intensity 1388335.2196240001
Additive - pKa (COOH group) 1.91
Additive - pKb (NH2 group) 10.28
Additive - pKc (other group) 8.14
Additive - pI 5.07
Degree of Crystallinity 57.47582