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

578972-mythen_summed.xye

Creators

  • 1. Diamond Light Source
  • 2. Rosalind Franklin Institute
  • 3. Wellcome Trust
  • 4. European Synchrotron Radiation Facility

Files

Files (735.3 kB)

Name Size Download all
md5:121403b1209a9f6bdf208f9b8825becd
735.3 kB Download

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 Arg
Additive - concentration 1.25
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:16467
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:24318
https://www.ebi.ac.uk/chebi/CHEBI:29016
Additive - ChEBI molecule class names L-α-amino acid
proteinogenic amino acid
glutamine family amino acid
arginine
Additive - name L-arginine
Additive - IUPAC name L-arginine
Additive - formula C6H14N4O2
Additive - mass 174.204
Additive - canonical SMILES N=C(N)NCCCC@H (N)C(=O)O
Additive - standard InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
Additive - standard InChIKey ODKSFYDXXFIFQN-BYPYZUCNSA-N
Calcite phase present True
Calcite unit-cell length a 4.99927
Calcite unit-cell length b 4.99927
Calcite unit-cell length c 17.0512
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 74.32553
Vaterite phase present True
Vaterite unit-cell length a 4.1242
Vaterite unit-cell length b 4.1242
Vaterite unit-cell length c 8.47864
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 25.67447
Structure ID 578972-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 4.86949
Goodness of Fit 5.83115
Maximum Intensity 1176669.61
Additive - pKa (COOH group) 2.03
Additive - pKb (NH2 group) 9.0
Additive - pKc (other group) 12.1
Additive - pI 10.76
Degree of Crystallinity 59.16563