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

578918-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 SucAci
Additive - concentration 0.0
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:15741
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:66873
https://www.ebi.ac.uk/chebi/CHEBI:28383
Additive - ChEBI molecule class names C4-dicarboxylic acid
α,ω-dicarboxylic acid
Additive - name succinic acid
Additive - IUPAC name butanedioic acid
Additive - formula C4H6O4
Additive - mass 118.088
Additive - canonical SMILES O=C(O)CCC(=O)O
Additive - standard InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Additive - standard InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-N
Calcite phase present True
Calcite unit-cell length a 4.99072
Calcite unit-cell length b 4.99072
Calcite unit-cell length c 17.06604
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 96.38485
Vaterite phase present True
Vaterite unit-cell length a 4.12719
Vaterite unit-cell length b 4.12719
Vaterite unit-cell length c 8.47159
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 3.61515
Structure ID 578918-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 8.60727
Goodness of Fit 10.44972
Maximum Intensity 2427085.62
Additive - pKa (COOH group) 4.21
Additive - pKb (NH2 group) 5.64
Degree of Crystallinity 63.28414