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

578891-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 Gly
Additive - concentration 2.0
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:15428
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:33704
https://www.ebi.ac.uk/chebi/CHEBI:83813
https://www.ebi.ac.uk/chebi/CHEBI:26650
Additive - ChEBI molecule class names α-amino acid
proteinogenic amino acid
serine family amino acid
Additive - name glycine
Additive - IUPAC name aminoacetic acid
Additive - formula C2H5NO2
Additive - mass 75.067
Additive - canonical SMILES NCC(=O)O
Additive - standard InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
Additive - standard InChIKey DHMQDGOQFOQNFH-UHFFFAOYSA-N
Calcite phase present True
Calcite unit-cell length a 4.99467
Calcite unit-cell length b 4.99467
Calcite unit-cell length c 17.08834
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 11.11875
Vaterite phase present True
Vaterite unit-cell length a 4.1295
Vaterite unit-cell length b 4.1295
Vaterite unit-cell length c 8.47271
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 88.88125
Structure ID 578891-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 6.28839
Goodness of Fit 7.07271
Maximum Intensity 93853.48
Additive - pKa (COOH group) 2.34
Additive - pKb (NH2 group) 9.58
Additive - pI 5.97
Degree of Crystallinity 61.72296