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

578952-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 Asp
Additive - concentration 0.3
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:17053
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:83813
https://www.ebi.ac.uk/chebi/CHEBI:22658
https://www.ebi.ac.uk/chebi/CHEBI:22660
https://www.ebi.ac.uk/chebi/CHEBI:15705
Additive - ChEBI molecule class names proteinogenic amino acid
aspartate family amino acid
aspartic acid
L-α-amino acid
Additive - name L-aspartic acid
Additive - IUPAC name (2S)-2-aminobutanedioic acid
Additive - formula C4H7NO4
Additive - mass 133.103
Additive - canonical SMILES NC@@H (CC(=O)O)C(=O)O
Additive - standard InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Additive - standard InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-N
Calcite phase present True
Calcite unit-cell length a 4.9933
Calcite unit-cell length b 4.9933
Calcite unit-cell length c 17.08781
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 23.02821
Vaterite phase present True
Vaterite unit-cell length a 4.12661
Vaterite unit-cell length b 4.12661
Vaterite unit-cell length c 8.47744
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 76.97179
Structure ID 578952-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 6.39795
Goodness of Fit 7.53828
Maximum Intensity 260373.87722599998
Additive - pKa (COOH group) 1.95
Additive - pKb (NH2 group) 9.66
Additive - pKc (other group) 3.71
Additive - pI 2.77
Degree of Crystallinity 59.5124