{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T15:40:15Z","timestamp":1785426015737,"version":"3.56.0"},"reference-count":48,"publisher":"International Union of Crystallography (IUCr)","issue":"3","license":[{"start":{"date-parts":[[2026,4,24]],"date-time":"2026-04-24T00:00:00Z","timestamp":1776988800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2026,4,24]],"date-time":"2026-04-24T00:00:00Z","timestamp":1776988800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr A Found Adv","Acta Crystallogr A","Acta Crystallogr A Found Crystallogr","Acta Cryst A","Acta Cryst A Found Adv","Acta Cryst Sect A","Acta Cryst Sect A Found Adv","Acta Crystallogr Sect A","Acta Crystallogr Sect A Found Adv","Acta Crystallogr Sect A Found Crystallogr"],"accepted":{"date-parts":[[2026,4,7]]},"published-print":{"date-parts":[[2026,5,1]]},"abstract":"<jats:p>\n                    Relativistic X-ray scattering factors are reported for a broad and systematically defined set of chemically relevant atomic anions, including mono- and multivalent species, for elements with atomic numbers\n                    <jats:italic>Z<\/jats:italic>\n                    = 1\u201385 [Greenwood &amp; Earnshaw (1997).\n                    <jats:italic>Chemistry of the Elements<\/jats:italic>\n                    ]. Dirac\u2013Hartree\u2013Fock wavefunctions were generated using the\n                    <jats:italic>DFRATOM<\/jats:italic>\n                    code [Matsuoka &amp; Watanabe (2001).\n                    <jats:italic>Comput. Phys. Commun.<\/jats:italic>\n                    <jats:bold>139<\/jats:bold>\n                    , 218\u2013234], with soft radial confinement applied where necessary to stabilize diffuse anionic states. The influence of this confinement on the resulting X-ray scattering factors is explicitly and systematically analyzed to ensure that the reported data reflect physically meaningful electronic structure trends rather than artifacts of the stabilization procedure. The quality of the resulting wavefunctions was assessed using previously reported high-quality benchmark energies [Visscher &amp; Dyall (1997).\n                    <jats:italic>At. Data. Nucl. Tables<\/jats:italic>\n                    <jats:bold>67<\/jats:bold>\n                    , 207\u2013224], radial metrics, and direct comparison of X-ray scattering factors with established reference data for neutral atoms and several monovalent anions [Rez\n                    <jats:italic>et al.<\/jats:italic>\n                    (1994).\n                    <jats:italic>Acta Cryst<\/jats:italic>\n                    . A\n                    <jats:bold>50<\/jats:bold>\n                    , 481\u2013497; Su &amp; Coppens (1997).\n                    <jats:italic>Acta Cryst.<\/jats:italic>\n                    A\n                    <jats:bold>53<\/jats:bold>\n                    , 749\u2013762; Macchi &amp; Coppens (2001).\n                    <jats:italic>Acta Cryst.<\/jats:italic>\n                    A\n                    <jats:bold>57<\/jats:bold>\n                    , 656\u2013662]. To ensure physically meaningful results, an X-ray scattering based perturbation metric was introduced to quantify the impact of confinement on the calculated X-ray scattering factors, together with additional high-sin\u2009\u03b8\/\u03bb consistency checks. The resulting X-ray scattering factors were computed and tabulated in a format consistent with that used in the\n                    <jats:italic>International Tables for Crystallography<\/jats:italic>\n                    [Maslen\n                    <jats:italic>et al.<\/jats:italic>\n                    (2006). Vol. C, Section 6.1.1, pp. 554\u2013589], facilitating direct crystallographic use. Analysis of representative main-group, transition-metal and heavy\n                    <jats:italic>p<\/jats:italic>\n                    -block elements demonstrates that electron attachment leads to a systematic enhancement of the X-ray scattering factors at small momentum transfer, governed primarily by the expansion of the valence electron density, while the high-sin\u2009\u03b8\/\u03bb region remains dominated by largely invariant core electron contributions. The data presented here provide the first broad, internally consistent reference set of fully relativistic X-ray scattering factors spanning a wide range of multivalent atomic anions of chemical and crystallographic interest, and represent a natural extension of the studies by Olukayode\n                    <jats:italic>et al.<\/jats:italic>\n                    [\n                    <jats:italic>Acta Cryst.<\/jats:italic>\n                    (2023), A\n                    <jats:bold>79<\/jats:bold>\n                    , 59\u201379;\n                    <jats:italic>Acta Cryst.<\/jats:italic>\n                    (2023), A\n                    <jats:bold>79<\/jats:bold>\n                    , 229\u2013245].\n                  <\/jats:p>","DOI":"10.1107\/s2053273326003554","type":"journal-article","created":{"date-parts":[[2026,4,16]],"date-time":"2026-04-16T13:05:00Z","timestamp":1776344700000},"page":"200-217","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["Relativistic Dirac\u2013Hartree\u2013Fock X-ray scattering factors. III. Chemically relevant atomic anions for\n                    <i>Z<\/i>\n                    \u2005=\u20051\u201385"],"prefix":"10.1107","volume":"82","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-7722-0187","authenticated-orcid":true,"given":"Hampton","family":"Copeland","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02n1hzn07","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9729-6810","authenticated-orcid":true,"given":"Yoshihiro","family":"Watanabe","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00p4k0j84","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry, Faculty of Science"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anatoliy","family":"Volkov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02n1hzn07","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry and Computational Science Program"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2026,4,24]]},"reference":[{"key":"ae5178_bb1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/j.physrep.2004.01.001","volume":"394","author":"Andersen","year":"2004","journal-title":"Phys. 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