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

578929-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 GltAci
Additive - concentration 0.25
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:17859
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:28383
https://www.ebi.ac.uk/chebi/CHEBI:189840
Additive - ChEBI molecule class names α,ω-dicarboxylic acid
dicarboxylic fatty acid
Additive - name glutaric acid
Additive - IUPAC name pentanedioic acid
Additive - formula C5H8O4
Additive - mass 132.115
Additive - canonical SMILES O=C(O)CCCC(=O)O
Additive - standard InChI InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Additive - standard InChIKey JFCQEDHGNNZCLN-UHFFFAOYSA-N
Calcite phase present True
Calcite unit-cell length a 4.99282
Calcite unit-cell length b 4.99282
Calcite unit-cell length c 17.06723
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 100.0
Vaterite phase present False
Vaterite weight percentage 0.0
Structure ID 578929-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 7.02194
Goodness of Fit 8.19348
Maximum Intensity 1556752.8442829999
Additive - pKa (COOH group) 2.13
Additive - pKb (NH2 group) 4.31
Additive - pKc (other group) 9.67
Degree of Crystallinity 60.23026