Published October 22, 2025
| Version v1
Dataset
Open
579154-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
(738.7 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:f65adb1418aba9cf6545b57a396d40f3
|
738.7 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 | His |
| Additive - concentration | 1.75 |
| Additive - ChEBI URL | https://www.ebi.ac.uk/chebi/CHEBI:15971 |
| 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:27570 |
| Additive - ChEBI molecule class names |
L-α-amino acid
proteinogenic amino acid histidine |
| Additive - name | L-histidine |
| Additive - IUPAC name | (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid |
| Additive - formula | C6H9N3O2 |
| Additive - mass | 155.157 |
| Additive - canonical SMILES | NC@@H (Cc1cncn1)C(=O)O |
| Additive - standard InChI | InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 |
| Additive - standard InChIKey | HNDVDQJCIGZPNO-YFKPBYRVSA-N |
| Calcite phase present | True |
| Calcite unit-cell length a | 4.9949 |
| Calcite unit-cell length b | 4.9949 |
| Calcite unit-cell length c | 17.0813 |
| Calcite unit-cell angle alpha | 90.0 |
| Calcite unit-cell angle beta | 90.0 |
| Calcite unit-cell angle gamma | 120.0 |
| Calcite weight percentage | 30.40452 |
| Vaterite phase present | True |
| Vaterite unit-cell length a | 4.12818 |
| Vaterite unit-cell length b | 4.12818 |
| Vaterite unit-cell length c | 8.47099 |
| Vaterite unit-cell angle alpha | 90.0 |
| Vaterite unit-cell angle beta | 90.0 |
| Vaterite unit-cell angle gamma | 120.0 |
| Vaterite weight percentage | 69.59548 |
| Structure ID | 579154-mythen_summed |
| Descriptive chemical formula | CaCO3 |
| Reduced chemical formula | CCaO3 |
| Hill chemical formula | CCaO3 |
| Anonymous chemical formula | A3BC |
| Weighted pattern R-factor (R_wp) | 5.65359 |
| Goodness of Fit | 6.89963 |
| Maximum Intensity | 570446.78 |
| Additive - pKa (COOH group) | 1.7 |
| Additive - pKb (NH2 group) | 9.09 |
| Additive - pKc (other group) | 6.04 |
| Additive - pI | 7.59 |
| Degree of Crystallinity | 54.51678 |