Published October 22, 2025
| Version v1
Dataset
Open
578514-mythen_summed.xye
Creators
-
Murray, Claire
(Project manager)1
-
Bird, Tobias
(Other)1
- Holland, Laura2
- O'Brien, Rebecca3
-
Richards, Alice1
- Baker, Annabelle R.1
-
Basham, Mark1
- Bond, David1
-
Connor, Leigh D.1
-
Day, Sarah J.1
-
Filik, Jacob1
- Fisher, Stuart4
- Holloway, Peter1
- Levik, Karl1
- Mercado, Ronaldo1
- Potter, Jonathon1
- Tang, Chiu C.1
-
Thompson, Stephen P.1
-
Parker, Julia E.1
- 1. Diamond Light Source
- 2. Rosalind Franklin Institute
- 3. Wellcome Trust
- 4. European Synchrotron Radiation Facility
Files
Files
(737.5 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:1369abaf39d41abc2c9a214eb02c6f27
|
737.5 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 | Phe |
| Additive - concentration | 0.25 |
| Additive - ChEBI URL | https://www.ebi.ac.uk/chebi/CHEBI:17295 |
| Additive - ChEBI molecule class URLs |
https://www.ebi.ac.uk/chebi/CHEBI:28044
https://www.ebi.ac.uk/chebi/CHEBI:73690 https://www.ebi.ac.uk/chebi/CHEBI:15705 https://www.ebi.ac.uk/chebi/CHEBI:83813 |
| Additive - ChEBI molecule class names |
phenylalanine
erythrose 4-phosphate/phosphoenolpyruvate family amino acid L-α-amino acid proteinogenic amino acid |
| Additive - name | L-phenylalanine |
| Additive - IUPAC name | (2S)-2-amino-3-phenylpropanoic acid |
| Additive - formula | C9H11NO2 |
| Additive - mass | 165.192 |
| Additive - canonical SMILES | NC@@H (Cc1ccccc1)C(=O)O |
| Additive - standard InChI | InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 |
| Additive - standard InChIKey | COLNVLDHVKWLRT-QMMMGPOBSA-N |
| Calcite phase present | True |
| Calcite unit-cell length a | 4.99265 |
| Calcite unit-cell length b | 4.99265 |
| Calcite unit-cell length c | 17.06667 |
| Calcite unit-cell angle alpha | 90.0 |
| Calcite unit-cell angle beta | 90.0 |
| Calcite unit-cell angle gamma | 120.0 |
| Calcite weight percentage | 31.627 |
| Vaterite phase present | True |
| Vaterite unit-cell length a | 4.127 |
| Vaterite unit-cell length b | 4.127 |
| Vaterite unit-cell length c | 8.47097 |
| Vaterite unit-cell angle alpha | 90.0 |
| Vaterite unit-cell angle beta | 90.0 |
| Vaterite unit-cell angle gamma | 120.0 |
| Vaterite weight percentage | 68.373 |
| Structure ID | 578514-mythen_summed |
| Descriptive chemical formula | CaCO3 |
| Reduced chemical formula | CCaO3 |
| Hill chemical formula | CCaO3 |
| Anonymous chemical formula | A3BC |
| Weighted pattern R-factor (R_wp) | 5.39972 |
| Goodness of Fit | 6.5104 |
| Maximum Intensity | 637623.88 |
| Additive - pKa (COOH group) | 2.18 |
| Additive - pKb (NH2 group) | 9.09 |
| Additive - pI | 5.48 |
| Degree of Crystallinity | 55.93626 |