From f318af1ed2d9d2fa1ccf60a8e4f0f23d249eba0c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 18 May 2026 21:44:45 +0800 Subject: [PATCH 1/9] update name and orcid (cherry picked from commit c96d8de3b197b171ffca7db4cf5b4ba0abb20ecd) --- cif_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index 3a02ba2..2d2fba0 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -29003,7 +29003,7 @@ save_ jxh@ansto.gov.au 6 'Vaitkus, Antanas' 0000-0002-5944-1391 antanas.vaitkus@bti.vu.lt - 7 'Rowles, Matthew' . + 7 'Rowles, Matthew R.' 0000-0002-7448-6774 . 8 'Bollinger, John C.' . . From 693f0ce619b2c6ef94a0c074904d47888c32a05c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 7 Jun 2026 20:16:37 +0800 Subject: [PATCH 2/9] add _enumeration_set.detail values to _space_group.bravais_type _enumeration_set.state for _space_group.bravais_type didn't have any description. Added _enumeration_set.detail values to _space_group.bravais_type as described in https://journals.iucr.org/a/issues/1985/03/00/a24271/a24271.pdf (de Wolff et al. (1985)) Removed _description_example.case and .detail as it was just explaining one of the enumeration states. Didn't update dates, as I didn't change any of the definitions. (cherry picked from commit 9a2bccb317589f7b228b32fb80e496c87e1ac0fc) --- cif_core.dic | 32 +++++++++++++++----------------- 1 file changed, 15 insertions(+), 17 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 2d2fba0..7050289 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11947,23 +11947,21 @@ save_space_group.bravais_type loop_ _enumeration_set.state - aP - mP - mS - oP - oS - oI - oF - tP - tI - hP - hR - cP - cI - cF - - _description_example.case aP - _description_example.detail 'Triclinic (anorthic) primitive lattice.' + _enumeration_set.detail + aP 'Triclinic primitive' + mP 'Monoclinice primitive' + mS 'Monoclinic centred' + oP 'Orthorhombic primitive' + oS 'Orthorhombic single-face centred' + oI 'Orthorhombic body-centred' + oF 'Orthorhombic all faces centred' + tP 'Tetragonal primitive' + tI 'Tetragonal body-centred' + hP 'Hexagonal primitive' + hR 'Rhombohedral' + cP 'Cubic primitive' + cI 'Cubic body-centred' + cF 'Cubic face-centred' save_ From e3e0eee5e17a20ef9296d8007818ef56580f4de7 Mon Sep 17 00:00:00 2001 From: Antanas Vaitkus Date: Mon, 8 Jun 2026 00:01:05 +0300 Subject: [PATCH 3/9] Fix typo (cherry picked from commit c0fd88666bc4e1674d678400db7721a950477390) --- cif_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index 7050289..e5f057a 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11949,7 +11949,7 @@ save_space_group.bravais_type _enumeration_set.state _enumeration_set.detail aP 'Triclinic primitive' - mP 'Monoclinice primitive' + mP 'Monoclinic primitive' mS 'Monoclinic centred' oP 'Orthorhombic primitive' oS 'Orthorhombic single-face centred' From 4faa842b1b18d7bb2702cd6c5df0c8524f547870 Mon Sep 17 00:00:00 2001 From: Antanas Vaitkus Date: Mon, 8 Jun 2026 00:07:20 +0300 Subject: [PATCH 4/9] Fix layout (cherry picked from commit 8e7c7c0689204e1d26c112cc915f880769f52ecd) --- cif_core.dic | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index e5f057a..9de68fe 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11948,20 +11948,20 @@ save_space_group.bravais_type loop_ _enumeration_set.state _enumeration_set.detail - aP 'Triclinic primitive' - mP 'Monoclinic primitive' - mS 'Monoclinic centred' - oP 'Orthorhombic primitive' - oS 'Orthorhombic single-face centred' - oI 'Orthorhombic body-centred' - oF 'Orthorhombic all faces centred' - tP 'Tetragonal primitive' - tI 'Tetragonal body-centred' - hP 'Hexagonal primitive' - hR 'Rhombohedral' - cP 'Cubic primitive' - cI 'Cubic body-centred' - cF 'Cubic face-centred' + aP 'Triclinic primitive' + mP 'Monoclinic primitive' + mS 'Monoclinic centred' + oP 'Orthorhombic primitive' + oS 'Orthorhombic single-face centred' + oI 'Orthorhombic body-centred' + oF 'Orthorhombic all faces centred' + tP 'Tetragonal primitive' + tI 'Tetragonal body-centred' + hP 'Hexagonal primitive' + hR 'Rhombohedral' + cP 'Cubic primitive' + cI 'Cubic body-centred' + cF 'Cubic face-centred' save_ From ecb3bd811105c09d4e288c9b31dd659e33a78ef2 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Wed, 10 Jun 2026 12:18:20 +0300 Subject: [PATCH 5/9] Change all instances of 'CrossRef' to 'Crossref' This seems to be the intended capitalisation at least since 2015 (see https://www.crossref.org/blog/the-logo-has-landed/). (cherry picked from commit 83bca7bde9f0033a992b07fb726bb2fb2acbefc8) --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 9de68fe..6fbcc34 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -16591,12 +16591,12 @@ save_audit_support.funding_organization_doi The Digital Object Identifier (DOI) associated with the Organization providing funding support for the data collected and analysed in the data block. In - accordance with CrossRef guidelines, the full URI of + accordance with Crossref guidelines, the full URI of the resolved page describing the funding organization should be given (i.e. including the https://doi.org/ DOI resolver prefix). Note that it may be necessary to URL-encode certain special characters in the DOI suffix - for the URI to resolve correctly through CrossRef + for the URI to resolve correctly through Crossref (e.g. the number sign '#' must be encoded as '%23'). ; _name.category_id audit_support From 6d09403d7d7a24cd03cbf479d4dc899e8d379d2a Mon Sep 17 00:00:00 2001 From: vaitkus Date: Wed, 10 Jun 2026 12:09:54 +0300 Subject: [PATCH 6/9] Change the usage _audit_support.funding_organization_doi The updated definition explicitly states that this data item should record pure DOIs without the resolver part. (cherry picked from commit 5615c1f644382fb087f60cc1f39dc9a158610db0) --- cif_core.dic | 30 ++++++++++++++++-------------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 6fbcc34..f5a4bfd 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10,8 +10,13 @@ data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance +<<<<<<< HEAD _dictionary.version 3.3.0 _dictionary.date 2026-06-25 +======= + _dictionary.version 3.4.0 + _dictionary.date 2026-06-10 +>>>>>>> 5615c1f (Change the usage _audit_support.funding_organization_doi) _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -16448,19 +16453,19 @@ save_AUDIT_SUPPORT _audit_support.award_recipient 1 'Engineering and Physical Sciences Research Council' - 'https://doi.org/10.13039/501100000266' + 10.13039/501100000266 studentship 'EP-M506515-1' 'E. T. Broadhurst' 2 'Swedish Funding Council' ? grant '2017-05333' 'M. Lightowler' 3 'Wellcome Trust' - 'https://doi.org/10.13039/100004440' + 10.13039/100004440 grant 'WT087658' 'University of Edinburgh EM facility' 4 'Scottish Universities Life Sciences Alliance (SULSA)' ? other ? 'University of Edinburgh EM facility' 5 'Harvard Medical School' - 'https://doi.org/10.13039/100006691' + 10.13039/100006691 ? ? ? ; _description_example.detail @@ -16585,27 +16590,24 @@ save_ save_audit_support.funding_organization_doi _definition.id '_audit_support.funding_organization_DOI' - _definition.update 2025-12-10 + _definition.update 2026-06-10 _description.text ; The Digital Object Identifier (DOI) associated with the Organization providing funding support for - the data collected and analysed in the data block. In - accordance with Crossref guidelines, the full URI of - the resolved page describing the funding organization - should be given (i.e. including the https://doi.org/ - DOI resolver prefix). Note that it may be necessary to - URL-encode certain special characters in the DOI suffix - for the URI to resolve correctly through Crossref - (e.g. the number sign '#' must be encoded as '%23'). + the data collected and analysed in the data block. + + The display form of the DOI may differ from the + DOI itself; see, for example, the Crossref guidelines + (https://www.crossref.org/display-guidelines/). ; _name.category_id audit_support _name.object_id funding_organization_DOI _type.purpose Encode _type.source Recorded _type.container Single - _type.contents Word - _description_example.case https://doi.org/10.13039/100000064 + _type.contents Text + _description_example.case 10.13039/100000064 save_ From 214579f43241801170dcc32524df78439804c297 Mon Sep 17 00:00:00 2001 From: "Daniel N. Rainer" <50210055+danielnrainer@users.noreply.github.com> Date: Fri, 19 Jun 2026 01:25:06 +0100 Subject: [PATCH 7/9] Improve contact author description (issue #609) (#615) - clearer distinction between the two types of contact author - `_audit_contact_author`, responsible for the dataset, i.e. the CIF file/dataset and its contents - `_publ_contact_author`, responsible for the publication, for example the manuscript the CIF file is associated with - added missing data names `_audit_contact_author.id_ORCID` and `_audit_contact_author.id_iucr` - changed instances of "data block" to "dataset" for audit_contact_author - updated description for category `_publ_author` and data name `_publ_author.phone` * Addressing review comments and failed checks * fixed typo * Fix typo * Fix another typo * Fix typo --------- Co-authored-by: James Hester Co-authored-by: Antanas Vaitkus (cherry picked from commit ef92c3209338df61312a5631b0c9fa2b745c198d) --- cif_core.dic | 178 +++++++++++++++++++++++++++++++++++++-------------- 1 file changed, 131 insertions(+), 47 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index f5a4bfd..ce094d1 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -15,8 +15,12 @@ data_CIF_CORE _dictionary.date 2026-06-25 ======= _dictionary.version 3.4.0 +<<<<<<< HEAD _dictionary.date 2026-06-10 >>>>>>> 5615c1f (Change the usage _audit_support.funding_organization_doi) +======= + _dictionary.date 2026-06-17 +>>>>>>> ef92c32 (Improve contact author description (issue #609) (#615)) _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -16180,7 +16184,14 @@ save_AUDIT_CONTACT_AUTHOR _definition.update 2021-06-29 _description.text ; - The category of data items used for contact author(s) details. + The category of data items used for details of the author(s) of the + dataset to whom correspondence about crystallographic details + should be addressed. + This audit contact author list may include authors from + the PUBL_CONTACT_AUTHOR category, i.e. author(s) submitting + and responsible for the manuscript associated with the dataset. + Authors associated with individual data blocks within + this dataset can be declared using the AUDIT_AUTHOR category. ; _name.category_id AUDIT _name.object_id AUDIT_CONTACT_AUTHOR @@ -16195,8 +16206,8 @@ save_audit_contact_author.address _definition.update 2019-01-09 _description.text ; - The mailing address of the author of the data block to whom - correspondence should be addressed. + The mailing address of the author of the dataset to whom + correspondence about crystallographic details should be addressed. ; _name.category_id audit_contact_author _name.object_id address @@ -16222,12 +16233,14 @@ save_audit_contact_author.email _definition.update 2012-11-29 _description.text ; - The electronic mail address of the author of the data block - to whom correspondence should be addressed, in a form - recognizable to international networks. The format of e-mail - addresses is given in Section 3.4, Address Specification, of - Internet Message Format, RFC 2822, P. Resnick (Editor), - Network Standards Group, April 2001. + The electronic mail (e-mail) address of the author of the dataset + to whom correspondence about crystallographic details should be + addressed. + The email address should be given in a form recognizable to + international networks. The format of e-mail addresses is given + in Section 3.4, Address Specification, of Internet Message + Format, RFC 2822, P. Resnick (Editor), Network Standards Group, + April 2001. ; _name.category_id audit_contact_author _name.object_id email @@ -16250,12 +16263,13 @@ save_audit_contact_author.fax _definition.update 2012-11-29 _description.text ; - Facsimile telephone number of the author submitting the manuscript - and data block. - The recommended style is the international dialing prefix, followed - by the area code in parentheses, followed by the local number with - no spaces. The earlier convention of including the international - dialing prefix in parentheses is no longer recommended. + Facsimile telephone number of the author of the dataset to whom + correspondence about crystallographic details should be addressed. + The recommended style is the international dialing prefix, + followed by the area code in parentheses, followed by the local + number with no spaces. The earlier convention of including the + international dialing prefix in parentheses is no longer + recommended. ; _name.category_id audit_contact_author _name.object_id fax @@ -16277,7 +16291,8 @@ save_audit_contact_author.id _definition.update 2025-07-31 _description.text ; - Arbitrary identifier for this author. + Arbitrary identifier for the author of the dataset to whom + correspondence about crystallographic details should be addressed. ; _name.category_id audit_contact_author _name.object_id id @@ -16308,6 +16323,52 @@ save_audit_contact_author.id save_ +save_audit_contact_author.id_iucr + + _definition.id '_audit_contact_author.id_IUCr' + _alias.definition_id '_audit_contact_author_id_IUCr' + _definition.update 2026-06-17 + _description.text +; + Identifier in the IUCr contact database of the author of the + dataset to whom correspondence about crystallographic details + should be addressed. + This is the person contacted by the journal editorial staff. + This identifier may be available from the World Directory of + Crystallographers (https://wdc.iucr.org/). +; + _name.category_id audit_contact_author + _name.object_id id_IUCr + _type.purpose Encode + _type.source Recorded + _type.container Single + _type.contents Word + +save_ + +save_audit_contact_author.id_orcid + + _definition.id '_audit_contact_author.id_ORCID' + _alias.definition_id '_audit_contact_author_id_ORCID' + _definition.update 2026-06-17 + _description.text +; + Identifier in the ORCID registry of the author of the dataset + to whom correspondence about crystallographic details should be + addressed. + ORCID is an open, non-profit, community-driven service to provide + a registry of unique researcher identifiers (https://orcid.org/). +; + _name.category_id audit_contact_author + _name.object_id id_ORCID + _type.purpose Encode + _type.source Recorded + _type.container Single + _type.contents Code + _description_example.case 0000-0002-3272-3161 + +save_ + save_audit_contact_author.name _definition.id '_audit_contact_author.name' @@ -16320,11 +16381,12 @@ save_audit_contact_author.name _definition.update 2023-01-10 _description.text ; - The name of the author of the data block to whom correspondence - should be addressed. The family name(s), followed by a comma and - including any dynastic components, precedes the first name(s) or - initial(s). For authors with only one name, provide the full name - without abbreviation. + The name of the author of the dataset to whom correspondence + about crystallographic details should be addressed. + The family name(s), followed by a comma and including any + dynastic components, precedes the first name(s) or initial(s). + For authors with only one name, provide the full name without + abbreviation. ; _name.category_id audit_contact_author _name.object_id name @@ -16349,7 +16411,8 @@ save_audit_contact_author.phone _definition.update 2012-11-29 _description.text ; - Telephone number of author submitting the manuscript and data block. + Telephone number of the author of the dataset to whom + correspondence about crystallographic details should be addressed. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with @@ -19419,7 +19482,8 @@ save_PUBL_AUTHOR _definition.update 2021-06-29 _description.text ; - Category of data items recording the author information. + Category of data items recording information of an author of the + publication (for example the manuscript). ; _name.category_id PUBL _name.object_id PUBL_AUTHOR @@ -19619,8 +19683,7 @@ save_publ_author.phone _definition.update 2014-06-12 _description.text ; - Telephone number of the author submitting the manuscript and - data block. + Telephone number of a manuscript author. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the @@ -19795,7 +19858,12 @@ save_PUBL_CONTACT_AUTHOR _definition.update 2021-06-29 _description.text ; - Category of items describing contact author(s) details. + The category of data items used for details of the contact author(s) + of the associated manuscript, to whom general correspondence should + be addressed. + This is the person contacted by the journal editorial staff. + This may or may not be the same person as _audit_contact_author, + which is the person responsible for the dataset. ; _name.category_id PUBL _name.object_id PUBL_CONTACT_AUTHOR @@ -19815,9 +19883,9 @@ save_publ_contact_author.address _definition.update 2012-11-29 _description.text ; - The address of the author submitting the manuscript and - data block. This is the person contacted by the journal - editorial staff. + The address of the contact author of the associated manuscript to + whom general correspondence should be addressed. + This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id address @@ -19890,10 +19958,15 @@ save_publ_contact_author.email _definition.update 2014-06-12 _description.text ; - E-mail address in a form recognizable to international networks. - The format of e-mail addresses is given in Section 3.4, Address - Specification, of Internet Message Format, RFC 2822, P. Resnick - (Editor), Network Standards Group, April 2001. + The electronic mail (e-mail) address of the contact author of the + associated manuscript to whom general correspondence should be + addressed. + This is the person contacted by the journal editorial staff. + The e-mail address should be given in a form recognizable to + international networks. The format of e-mail addresses is given + in Section 3.4, Address Specification, of Internet Message + Format, RFC 2822, P. Resnick (Editor), Network Standards Group, + April 2001. ; _name.category_id publ_contact_author _name.object_id email @@ -19921,8 +19994,10 @@ save_publ_contact_author.fax _definition.update 2012-11-29 _description.text ; - Facsimile telephone number of the author submitting the manuscript - and data block. + Facsimile telephone number of the contact author(s) of the contact + author of the associated manuscript to whom general correspondence + should be addressed. + This is the person contacted by the journal editorial staff. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international @@ -19943,7 +20018,9 @@ save_publ_contact_author.id _definition.update 2025-07-31 _description.text ; - Arbitrary identifier for this author. + Arbitrary identifier for the contact author of the associated + manuscript to whom general correspondence should be addressed. + This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id id @@ -19981,9 +20058,12 @@ save_publ_contact_author.id_iucr _definition.update 2023-02-02 _description.text ; - Identifier in the IUCr contact database of the author submitting - the manuscript and data block. This identifier may be available - from the World Directory of Crystallographers (https://wdc.iucr.org/). + Identifier in the IUCr contact database of the contact author of + the associated manuscript to whom general correspondence should be + addressed. + This is the person contacted by the journal editorial staff. + This identifier may be available from the World Directory of + Crystallographers (https://wdc.iucr.org/). ; _name.category_id publ_contact_author _name.object_id id_IUCr @@ -20001,10 +20081,12 @@ save_publ_contact_author.id_orcid _definition.update 2023-02-02 _description.text ; - Identifier in the ORCID Registry of the author submitting - the manuscript and data block. ORCID is an open, non-profit, - community-driven service to provide a registry of unique - researcher identifiers (https://orcid.org/). + Identifier in the ORCID Registry of the contact author of the + associated manuscript to whom general correspondence should be + addressed. + This is the person contacted by the journal editorial staff. + ORCID is an open, non-profit, community-driven service to provide + a registry of unique researcher identifiers (https://orcid.org/). ; _name.category_id publ_contact_author _name.object_id id_ORCID @@ -20028,9 +20110,9 @@ save_publ_contact_author.name _definition.update 2012-11-29 _description.text ; - The name of the author(s) submitting the manuscript and - data block. This is the person contacted by the journal - editorial staff. + The name of the contact author of the associated manuscript to + whom general correspondence should be addressed. + This is the person contacted by the journal editorial staff. ; _name.category_id publ_contact_author _name.object_id name @@ -20054,7 +20136,9 @@ save_publ_contact_author.phone _definition.update 2012-11-29 _description.text ; - Telephone number of author submitting the manuscript and data block. + Telephone number of the contact author of the associated + manuscript to whom general correspondence should be addressed. + This is the person contacted by the journal editorial staff. The recommended style is the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with From 934d9eed4364ac8a4c1522e4a6ad07c7f9030f25 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Mon, 22 Jun 2026 15:09:16 +0300 Subject: [PATCH 8/9] Change enumeration value from 'rot_anode' to 'rot-anode' (cherry picked from commit 070775484f9ae511d6ef0481ee296131fcc206c1) --- cif_core.dic | 13 ++----------- 1 file changed, 2 insertions(+), 11 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index ce094d1..da69057 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10,17 +10,8 @@ data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance -<<<<<<< HEAD _dictionary.version 3.3.0 _dictionary.date 2026-06-25 -======= - _dictionary.version 3.4.0 -<<<<<<< HEAD - _dictionary.date 2026-06-10 ->>>>>>> 5615c1f (Change the usage _audit_support.funding_organization_doi) -======= - _dictionary.date 2026-06-17 ->>>>>>> ef92c32 (Improve contact author description (issue #609) (#615)) _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -5967,7 +5958,7 @@ save_ save_diffrn_source.device _definition.id '_diffrn_source.device' - _definition.update 2018-02-26 + _definition.update 2026-06-22 _description.text ; Enumerated code for the device providing the source of radiation. @@ -5986,7 +5977,7 @@ save_diffrn_source.device nuclear 'Nuclear reactor.' spallation 'Spallation source.' elect-micro 'Electron microscope.' - rot_anode 'Rotating-anode X-ray tube.' + rot-anode 'Rotating-anode X-ray tube.' synch 'Synchrotron.' save_ From 58010b05bedd9beed1ba283b8f35fb780b8f1756 Mon Sep 17 00:00:00 2001 From: "Daniel N. Rainer" <50210055+danielnrainer@users.noreply.github.com> Date: Mon, 29 Jun 2026 06:02:22 +0100 Subject: [PATCH 9/9] Improve _refine_ls.abs_structure_z-score description (#619) - explicitly mention _refine_ls.abs_structure_details to provide details on how the z-score value was calculated - add links to references Co-authored-by: James Hester (cherry picked from commit e276ebfc4ce8b8ebc567b37496d3b4fa4e9f9731) --- cif_core.dic | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index da69057..86544f5 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -27092,10 +27092,16 @@ save_refine_ls.abs_structure_z-score determination as described by Klar et al. (2023), based on the method of Le Page et al. (1990). For centrosymmetric structures, the only permitted value, if the data item is present, is - 'inapplicable', represented by '.' . + 'inapplicable', represented by '.' . Details on how the here + reported z-score value was calculated (for example if it is + a noise-adjusted value or raw value) should be provided in + _refine_ls.abs_structure_details. + Ref: Klar, P. B. et al. (2023). Nature Chem. 15, 848-855. + https://www.doi.org/10.1038/s41557-023-01186-1 Le Page, Y., Gabe, E. J. & Gainsford, G. J. (1990). J. Appl. Cryst. 23, 406-411. + https://doi.org/10.1107/S0021889890005775 ; _name.category_id refine_ls _name.object_id abs_structure_z_score