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

579119-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 MalAci
Additive - concentration 1.25
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:30794
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:28383
Additive - ChEBI molecule class names α,ω-dicarboxylic acid
Additive - name malonic acid
Additive - IUPAC name propanedioic acid
Additive - formula C3H4O4
Additive - mass 104.061
Additive - canonical SMILES O=C(O)CC(=O)O
Additive - standard InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Additive - standard InChIKey OFOBLEOULBTSOW-UHFFFAOYSA-N
Calcite phase present True
Calcite unit-cell length a 4.99289
Calcite unit-cell length b 4.99289
Calcite unit-cell length c 17.07458
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 65.76674
Vaterite phase present True
Vaterite unit-cell length a 4.12715
Vaterite unit-cell length b 4.12715
Vaterite unit-cell length c 8.47283
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 34.23326
Structure ID 579119-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 5.35942
Goodness of Fit 6.34891
Maximum Intensity 1157211.39
Additive - pKa (COOH group) 2.85
Additive - pKb (NH2 group) 5.7
Degree of Crystallinity 55.45997