Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In this first of a series of publications, the X-ray scattering factors for neutral atoms are revisited. Using the recently developed DBSR_HF program [Zatsarinny & Froese Fischer (2016). Comput. Phys. Comm. 202, 287–303] the fully relativistic Dirac–Hartree–Fock ground-state wavefunctions for all atoms with Z = 2–118 (He–Og) have been calculated using the extended average level scheme and including both the Breit interaction correction to the electronic motion due to magnetic and retardation effects, and the Fermi distribution function for the description of the nuclear charge density. The comparison of our wavefunctions with those obtained in several previous studies in terms of the total and orbital (spinor) electronic energies, and a number of local and integrated total and orbital properties, confirmed the quality of the generated wavefunctions. The employed dense radial grid combined with the DBSR_HF's B-spline representation of the relativistic one-electron orbitals allowed for a precise integration of the X-ray scattering factors using a newly developed Fortran program SF. Following the established procedure [Maslen et al. (2006). International Tables for Crystallography, Vol. C, Section 6.1.1, pp. 554–589], the resulting X-ray scattering factors have been interpolated in the 0 ≤ sin θ/λ ≤ 2 Å−1 and 2 ≤ sin θ/λ ≤ 6 Å−1 ranges using the recommended analytical functions with both the four- (which is a current convention) and five-term expansions. An exhaustive comparison of the newly generated X-ray scattering factors with the International Union of Crystallography recommended values and those from a number of previous studies showed an overall good agreement and allowed identification of a number of typos and inconsistencies in the recommended quantities. A detailed analysis of the results suggests that the newly derived values may represent an excellent compromise among all the previous studies. The determined conventional interpolating functions for the two sin θ/λ intervals show, on average, the same accuracy as the recommended parametrizations. However, an extension of each expansion by only a single term provides a significant improvement in the accuracy of the interpolated values for an overwhelming majority of the atoms. As such, an updated set of the fully relativistic X-ray scattering factors and the interpolating functions for neutral atoms with Z = 2–118 can be easily incorporated into the existing X-ray diffraction software with only minor modifications. The outcomes of the undertaken research should be of interest to members of the crystallographic community who push the boundaries of the accuracy and precision of X-ray diffraction studies.

Supporting information

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053273322010944/ae5122sup1.pdf
Figure S1

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053273322010944/ae5122sup2.pdf
Table S1

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053273322010944/ae5122sup3.pdf
Table S2

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup4.txt
Table S3

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup5.txt
Table S4

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup6.txt
Table S5

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup7.txt
Table S6

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup8.txt
Table S7

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup9.txt
Table S8

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053273322010944/ae5122sup10.pdf
Table S9

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup11.txt
Table S10

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup12.txt
Table S11

xlsx

Microsoft Excel (XLSX) file https://doi.org/10.1107/S2053273322010944/ae5122sup13.xlsx
Table S12

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup14.txt
Table S13

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup15.txt
Table S14

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup16.txt
Table S15

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup17.txt
Table S16

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup18.txt
Table S17

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup19.txt
Table S18

txt

Text file https://doi.org/10.1107/S2053273322010944/ae5122sup20.txt
Table S19


Subscribe to Acta Crystallographica Section A: Foundations and Advances

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. A
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds