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

578676-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 Ile
Additive - concentration 0.0
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:17191
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:24898
Additive - ChEBI molecule class names L-α-amino acid
proteinogenic amino acid
aspartate family amino acid
isoleucine
Additive - name L-isoleucine
Additive - IUPAC name L-isoleucine
Additive - formula C6H13NO2
Additive - mass 131.175
Additive - canonical SMILES CCC@H (C)C@H (N)C(=O)O
Additive - standard InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Additive - standard InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N
Calcite phase present True
Calcite unit-cell length a 4.99692
Calcite unit-cell length b 4.99692
Calcite unit-cell length c 17.05645
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 81.03106
Vaterite phase present True
Vaterite unit-cell length a 4.12732
Vaterite unit-cell length b 4.12732
Vaterite unit-cell length c 8.47342
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 18.96894
Structure ID 578676-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 5.22459
Goodness of Fit 6.1814
Maximum Intensity 1347955.3620640002
Additive - pKa (COOH group) 2.26
Additive - pKb (NH2 group) 9.6
Additive - pI 6.02
Degree of Crystallinity 59.97557