Published October 22, 2025
| Version v1
Dataset
Open
578680-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
(735.1 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:b42cb6dd414f38c90a661088857e762c
|
735.1 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 | Ile |
| Additive - concentration | 1.0 |
| Additive - ChEBI URL | https://www.ebi.ac.uk/chebi/CHEBI:17191 |
| 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:22658 https://www.ebi.ac.uk/chebi/CHEBI:24898 |
| Additive - ChEBI molecule class names |
L-α-amino acid
proteinogenic amino acid aspartate family amino acid isoleucine |
| Additive - name | L-isoleucine |
| Additive - IUPAC name | L-isoleucine |
| Additive - formula | C6H13NO2 |
| Additive - mass | 131.175 |
| Additive - canonical SMILES | CCC@H (C)C@H (N)C(=O)O |
| Additive - standard InChI | InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 |
| Additive - standard InChIKey | AGPKZVBTJJNPAG-WHFBIAKZSA-N |
| Calcite phase present | True |
| Calcite unit-cell length a | 4.99596 |
| Calcite unit-cell length b | 4.99596 |
| Calcite unit-cell length c | 17.06272 |
| Calcite unit-cell angle alpha | 90.0 |
| Calcite unit-cell angle beta | 90.0 |
| Calcite unit-cell angle gamma | 120.0 |
| Calcite weight percentage | 92.37501 |
| Vaterite phase present | True |
| Vaterite unit-cell length a | 4.12835 |
| Vaterite unit-cell length b | 4.12835 |
| Vaterite unit-cell length c | 8.47096 |
| Vaterite unit-cell angle alpha | 90.0 |
| Vaterite unit-cell angle beta | 90.0 |
| Vaterite unit-cell angle gamma | 120.0 |
| Vaterite weight percentage | 7.62499 |
| Structure ID | 578680-mythen_summed |
| Descriptive chemical formula | CaCO3 |
| Reduced chemical formula | CCaO3 |
| Hill chemical formula | CCaO3 |
| Anonymous chemical formula | A3BC |
| Weighted pattern R-factor (R_wp) | 6.05702 |
| Goodness of Fit | 7.306 |
| Maximum Intensity | 1791867.14 |
| Additive - pKa (COOH group) | 2.26 |
| Additive - pKb (NH2 group) | 9.6 |
| Additive - pI | 6.02 |
| Degree of Crystallinity | 60.6609 |