From e80b7c109027da3c44a2a0c4e8fd457617d9174a Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 00:11:35 +0800 Subject: [PATCH 1/5] update radius_bond MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit lookup is now element_symbol See: Chemistry . 2009;15(1):186-97. doi: 10.1002/chem.200800987. Molecular single-bond covalent radii for elements 1-118 Pekka Pyykkö 1, Michiko Atsumi Affiliations Expand PMID: 19058281 DOI: 10.1002/chem.200800987 --- templ_enum.cif | 66 ++++++++++++++++++-------------------------------- 1 file changed, 24 insertions(+), 42 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 1c9be3e..cd35c9c 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1104,48 +1104,30 @@ save_radius_bond loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.37 [ D ] 0.37 [ H1- ] 0.37 [ He ] 0.40 [ Li ] 1.23 - [ Li1+ ] 1.23 [ Be ] 0.89 [ Be2+ ] 0.89 [ B ] 0.80 [ C ] 0.77 - [ N ] 0.74 [ O ] 0.74 [ O1- ] 0.74 [ F ] 0.72 [ F1- ] 0.72 - [ Ne ] 0.72 [ Na ] 1.57 [ Na1+ ] 1.57 [ Mg ] 1.36 [ Mg2+ ] 1.36 - [ Al ] 1.25 [ Al3+ ] 1.25 [ Si ] 1.17 [ Si4+ ] 1.17 [ P ] 1.10 - [ S ] 1.04 [ Cl ] 0.99 [ Cl1- ] 0.99 [ Ar ] 1.00 [ K ] 2.03 - [ K1+ ] 2.03 [ Ca ] 1.74 [ Ca2+ ] 1.74 [ Sc ] 1.44 [ Sc3+ ] 1.44 - [ Ti ] 1.35 [ Ti2+ ] 1.35 [ Ti3+ ] 1.35 [ Ti4+ ] 1.35 [ V ] 1.22 - [ V2+ ] 1.22 [ V3+ ] 1.22 [ V5+ ] 1.22 [ Cr ] 1.17 [ Cr2+ ] 1.17 - [ Cr3+ ] 1.17 [ Mn ] 1.17 [ Mn2+ ] 1.17 [ Mn3+ ] 1.17 [ Mn4+ ] 1.17 - [ Fe ] 1.17 [ Fe2+ ] 1.17 [ Fe3+ ] 1.17 [ Co ] 1.16 [ Co2+ ] 1.16 - [ Co3+ ] 1.16 [ Ni ] 1.15 [ Ni2+ ] 1.15 [ Ni3+ ] 1.15 [ Cu ] 1.17 - [ Cu1+ ] 1.17 [ Cu2+ ] 1.17 [ Zn ] 1.25 [ Zn2+ ] 1.25 [ Ga ] 1.25 - [ Ga3+ ] 1.25 [ Ge ] 1.22 [ Ge4+ ] 1.22 [ As ] 1.21 [ Se ] 1.17 - [ Br ] 1.14 [ Br1- ] 1.14 [ Kr ] 1.14 [ Rb ] 2.16 [ Rb1+ ] 2.16 - [ Sr ] 1.91 [ Sr2+ ] 1.91 [ Y ] 1.62 [ Y3+ ] 1.62 [ Zr ] 1.45 - [ Zr4+ ] 1.45 [ Nb ] 1.34 [ Nb3+ ] 1.34 [ Nb5+ ] 1.34 [ Mo ] 1.29 - [ Mo3+ ] 1.29 [ Mo5+ ] 1.29 [ Mo6+ ] 1.29 [ Tc ] 1.27 [ Ru ] 1.24 - [ Ru3+ ] 1.24 [ Ru4+ ] 1.24 [ Rh ] 1.25 [ Rh3+ ] 1.25 [ Rh4+ ] 1.25 - [ Pd ] 1.28 [ Pd2+ ] 1.28 [ Pd4+ ] 1.28 [ Ag ] 1.34 [ Ag1+ ] 1.34 - [ Ag2+ ] 1.34 [ Cd ] 1.41 [ Cd2+ ] 1.41 [ In ] 1.50 [ In3+ ] 1.50 - [ Sn ] 1.41 [ Sn2+ ] 1.41 [ Sn4+ ] 1.41 [ Sb ] 1.41 [ Sb3+ ] 1.41 - [ Sb5+ ] 1.41 [ Te ] 1.37 [ I ] 1.33 [ I1- ] 1.33 [ Xe ] 1.33 - [ Cs ] 2.35 [ Cs1+ ] 2.35 [ Ba ] 1.98 [ Ba2+ ] 1.98 [ La ] 1.69 - [ La3+ ] 1.69 [ Ce ] 1.65 [ Ce3+ ] 1.65 [ Ce4+ ] 1.65 [ Pr ] 1.65 - [ Pr3+ ] 1.65 [ Pr4+ ] 1.65 [ Nd ] 1.64 [ Nd3+ ] 1.64 [ Pm ] 1.63 - [ Sm ] 1.66 [ Sm3+ ] 1.66 [ Eu ] 1.85 [ Eu2+ ] 1.85 [ Eu3+ ] 1.85 - [ Gd ] 1.61 [ Gd3+ ] 1.61 [ Tb ] 1.59 [ Tb3+ ] 1.59 [ Dy ] 1.59 - [ Dy3+ ] 1.59 [ Ho ] 1.58 [ Ho3+ ] 1.58 [ Er ] 1.57 [ Er3+ ] 1.57 - [ Tm ] 1.56 [ Tm3+ ] 1.56 [ Yb ] 1.70 [ Yb2+ ] 1.70 [ Yb3+ ] 1.70 - [ Lu ] 1.56 [ Lu3+ ] 1.56 [ Hf ] 1.44 [ Hf4+ ] 1.44 [ Ta ] 1.34 - [ Ta5+ ] 1.34 [ W ] 1.30 [ W6+ ] 1.30 [ Re ] 1.28 [ Os ] 1.26 - [ Os4+ ] 1.26 [ Ir ] 1.26 [ Ir3+ ] 1.26 [ Ir4+ ] 1.26 [ Pt ] 1.29 - [ Pt2+ ] 1.29 [ Pt4+ ] 1.29 [ Au ] 1.34 [ Au1+ ] 1.34 [ Au3+ ] 1.34 - [ Hg ] 1.44 [ Hg1+ ] 1.44 [ Hg2+ ] 1.44 [ Tl ] 1.55 [ Tl1+ ] 1.55 - [ Tl3+ ] 1.55 [ Pb ] 1.54 [ Pb2+ ] 1.54 [ Pb4+ ] 1.54 [ Bi ] 1.52 - [ Bi3+ ] 1.52 [ Bi5+ ] 1.52 [ Po ] 1.53 [ At ] 1.53 [ Rn ] 1.53 - [ Fr ] 1.53 [ Ra ] 1.53 [ Ra2+ ] 1.53 [ Ac ] 1.53 [ Ac3+ ] 1.53 - [ Th ] 1.65 [ Th4+ ] 1.65 [ Pa ] 1.53 [ U ] 1.42 [ U3+ ] 1.42 - [ U4+ ] 1.42 [ U6+ ] 1.42 [ Np ] 1.42 [ Np3+ ] 1.42 [ Np4+ ] 1.42 - [ Np6+ ] 1.42 [ Pu ] 1.42 [ Pu3+ ] 1.42 [ Pu4+ ] 1.42 [ Pu6+ ] 1.42 - [ Am ] 1.42 [ Cm ] 1.42 [ Bk ] 1.42 [ Cf ] 1.42 + [ H ] 0.32 [ D ] 0.32 [ He ] 0.46 [ Li ] 1.33 [ Be ] 1.02 + [ B ] 0.85 [ C ] 0.75 [ N ] 0.71 [ O ] 0.63 [ F ] 0.64 + [ Ne ] 0.67 [ Na ] 1.55 [ Mg ] 1.39 [ Al ] 1.26 [ Si ] 1.16 + [ P ] 1.11 [ S ] 1.03 [ Cl ] 0.99 [ Ar ] 0.96 [ K ] 1.96 + [ Ca ] 1.71 [ Sc ] 1.48 [ Ti ] 1.36 [ v ] 1.34 [ Cr ] 1.22 + [ Mn ] 1.19 [ Fe ] 1.16 [ Co ] 1.11 [ Ni ] 1.10 [ Cu ] 1.12 + [ Zn ] 1.18 [ Ga ] 1.24 [ Ge ] 1.21 [ As ] 1.21 [ Se ] 1.16 + [ Br ] 1.14 [ Kr ] 1.17 [ Rb ] 2.10 [ Sr ] 1.85 [ Y ] 1.63 + [ Zr ] 1.54 [ Nb ] 1.47 [ Mo ] 1.38 [ Tc ] 1.28 [ Ru ] 1.25 + [ Rh ] 1.25 [ Pd ] 1.20 [ Ag ] 1.28 [ Cd ] 1.36 [ In ] 1.42 + [ Sn ] 1.40 [ Sb ] 1.40 [ Te ] 1.36 [ I ] 1.33 [ Xe ] 1.31 + [ Cs ] 2.32 [ Ba ] 1.96 [ La ] 1.80 [ Ce ] 1.63 [ Pr ] 1.76 + [ Nd ] 1.74 [ Pm ] 1.73 [ Sm ] 1.72 [ Eu ] 1.68 [ Gd ] 1.69 + [ Tb ] 1.68 [ Dy ] 1.67 [ Ho ] 1.66 [ Er ] 1.65 [ Tm ] 1.64 + [ Yb ] 1.70 [ Lu ] 1.62 [ Hf ] 1.52 [ Ta ] 1.46 [ W ] 1.37 + [ Re ] 1.31 [ Os ] 1.29 [ Ir ] 1.22 [ Pt ] 1.23 [ Au ] 1.24 + [ Hg ] 1.33 [ Tl ] 1.44 [ Pb ] 1.44 [ Bi ] 1.51 [ Po ] 1.45 + [ At ] 1.47 [ Rn ] 1.42 [ Fr ] 2.23 [ Ra ] 2.01 [ Ac ] 1.86 + [ Th ] 1.75 [ Pa ] 1.69 [ U ] 1.70 [ Np ] 1.71 [ Pu ] 1.72 + [ Am ] 1.66 [ Cm ] 1.66 [ Bk ] 1.68 [ Cf ] 1.68 [ Es ] 1.65 + [ Fm ] 1.67 [ Md ] 1.73 [ No ] 1.76 [ Lr ] 1.61 [ Rf ] 1.57 + [ Db ] 1.49 [ Sg ] 1.43 [ Bh ] 1.41 [ Hs ] 1.34 [ Mt ] 1.29 + [ Ds ] 1.28 [ Rg ] 1.21 [ Cn ] 1.22 [ Nh ] 1.36 [ Fl ] 1.43 + [ Mc ] 1.62 [ Lv ] 1.75 [ Ts ] 1.65 [ Og ] 1.57 save_ From 07034dd0df437fc9384583316e9678ab6b29938d Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 15:52:00 +0800 Subject: [PATCH 2/5] fix case --- templ_enum.cif | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/templ_enum.cif b/templ_enum.cif index cd35c9c..7d2c2b9 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1108,7 +1108,7 @@ save_radius_bond [ B ] 0.85 [ C ] 0.75 [ N ] 0.71 [ O ] 0.63 [ F ] 0.64 [ Ne ] 0.67 [ Na ] 1.55 [ Mg ] 1.39 [ Al ] 1.26 [ Si ] 1.16 [ P ] 1.11 [ S ] 1.03 [ Cl ] 0.99 [ Ar ] 0.96 [ K ] 1.96 - [ Ca ] 1.71 [ Sc ] 1.48 [ Ti ] 1.36 [ v ] 1.34 [ Cr ] 1.22 + [ Ca ] 1.71 [ Sc ] 1.48 [ Ti ] 1.36 [ V ] 1.34 [ Cr ] 1.22 [ Mn ] 1.19 [ Fe ] 1.16 [ Co ] 1.11 [ Ni ] 1.10 [ Cu ] 1.12 [ Zn ] 1.18 [ Ga ] 1.24 [ Ge ] 1.21 [ As ] 1.21 [ Se ] 1.16 [ Br ] 1.14 [ Kr ] 1.17 [ Rb ] 2.10 [ Sr ] 1.85 [ Y ] 1.63 From 6a9c2ccd7d0b6bfb2d37da2f9849eb760b053a4c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 20:30:57 +0800 Subject: [PATCH 3/5] add _enumeration_source.reference --- templ_enum.cif | 55 ++++++++++++++++++++++++++++---------------------- 1 file changed, 31 insertions(+), 24 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 7d2c2b9..0568f5f 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1101,33 +1101,40 @@ save_radius_bond _units.code angstroms + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'Pekka Pyykkö and Michiko Atsumi (2009). Chemistry - A European Journal, 15: 186-197. https://doi.org/10.1002/chem.200800987' + + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.32 [ D ] 0.32 [ He ] 0.46 [ Li ] 1.33 [ Be ] 1.02 - [ B ] 0.85 [ C ] 0.75 [ N ] 0.71 [ O ] 0.63 [ F ] 0.64 - [ Ne ] 0.67 [ Na ] 1.55 [ Mg ] 1.39 [ Al ] 1.26 [ Si ] 1.16 - [ P ] 1.11 [ S ] 1.03 [ Cl ] 0.99 [ Ar ] 0.96 [ K ] 1.96 - [ Ca ] 1.71 [ Sc ] 1.48 [ Ti ] 1.36 [ V ] 1.34 [ Cr ] 1.22 - [ Mn ] 1.19 [ Fe ] 1.16 [ Co ] 1.11 [ Ni ] 1.10 [ Cu ] 1.12 - [ Zn ] 1.18 [ Ga ] 1.24 [ Ge ] 1.21 [ As ] 1.21 [ Se ] 1.16 - [ Br ] 1.14 [ Kr ] 1.17 [ Rb ] 2.10 [ Sr ] 1.85 [ Y ] 1.63 - [ Zr ] 1.54 [ Nb ] 1.47 [ Mo ] 1.38 [ Tc ] 1.28 [ Ru ] 1.25 - [ Rh ] 1.25 [ Pd ] 1.20 [ Ag ] 1.28 [ Cd ] 1.36 [ In ] 1.42 - [ Sn ] 1.40 [ Sb ] 1.40 [ Te ] 1.36 [ I ] 1.33 [ Xe ] 1.31 - [ Cs ] 2.32 [ Ba ] 1.96 [ La ] 1.80 [ Ce ] 1.63 [ Pr ] 1.76 - [ Nd ] 1.74 [ Pm ] 1.73 [ Sm ] 1.72 [ Eu ] 1.68 [ Gd ] 1.69 - [ Tb ] 1.68 [ Dy ] 1.67 [ Ho ] 1.66 [ Er ] 1.65 [ Tm ] 1.64 - [ Yb ] 1.70 [ Lu ] 1.62 [ Hf ] 1.52 [ Ta ] 1.46 [ W ] 1.37 - [ Re ] 1.31 [ Os ] 1.29 [ Ir ] 1.22 [ Pt ] 1.23 [ Au ] 1.24 - [ Hg ] 1.33 [ Tl ] 1.44 [ Pb ] 1.44 [ Bi ] 1.51 [ Po ] 1.45 - [ At ] 1.47 [ Rn ] 1.42 [ Fr ] 2.23 [ Ra ] 2.01 [ Ac ] 1.86 - [ Th ] 1.75 [ Pa ] 1.69 [ U ] 1.70 [ Np ] 1.71 [ Pu ] 1.72 - [ Am ] 1.66 [ Cm ] 1.66 [ Bk ] 1.68 [ Cf ] 1.68 [ Es ] 1.65 - [ Fm ] 1.67 [ Md ] 1.73 [ No ] 1.76 [ Lr ] 1.61 [ Rf ] 1.57 - [ Db ] 1.49 [ Sg ] 1.43 [ Bh ] 1.41 [ Hs ] 1.34 [ Mt ] 1.29 - [ Ds ] 1.28 [ Rg ] 1.21 [ Cn ] 1.22 [ Nh ] 1.36 [ Fl ] 1.43 - [ Mc ] 1.62 [ Lv ] 1.75 [ Ts ] 1.65 [ Og ] 1.57 + _enumeration_defaults.source_id + [ H ] 0.32 a [ D ] 0.32 a [ He ] 0.46 a [ Li ] 1.33 a [ Be ] 1.02 a + [ B ] 0.85 a [ C ] 0.75 a [ N ] 0.71 a [ O ] 0.63 a [ F ] 0.64 a + [ Ne ] 0.67 a [ Na ] 1.55 a [ Mg ] 1.39 a [ Al ] 1.26 a [ Si ] 1.16 a + [ P ] 1.11 a [ S ] 1.03 a [ Cl ] 0.99 a [ Ar ] 0.96 a [ K ] 1.96 a + [ Ca ] 1.71 a [ Sc ] 1.48 a [ Ti ] 1.36 a [ V ] 1.34 a [ Cr ] 1.22 a + [ Mn ] 1.19 a [ Fe ] 1.16 a [ Co ] 1.11 a [ Ni ] 1.10 a [ Cu ] 1.12 a + [ Zn ] 1.18 a [ Ga ] 1.24 a [ Ge ] 1.21 a [ As ] 1.21 a [ Se ] 1.16 a + [ Br ] 1.14 a [ Kr ] 1.17 a [ Rb ] 2.10 a [ Sr ] 1.85 a [ Y ] 1.63 a + [ Zr ] 1.54 a [ Nb ] 1.47 a [ Mo ] 1.38 a [ Tc ] 1.28 a [ Ru ] 1.25 a + [ Rh ] 1.25 a [ Pd ] 1.20 a [ Ag ] 1.28 a [ Cd ] 1.36 a [ In ] 1.42 a + [ Sn ] 1.40 a [ Sb ] 1.40 a [ Te ] 1.36 a [ I ] 1.33 a [ Xe ] 1.31 a + [ Cs ] 2.32 a [ Ba ] 1.96 a [ La ] 1.80 a [ Ce ] 1.63 a [ Pr ] 1.76 a + [ Nd ] 1.74 a [ Pm ] 1.73 a [ Sm ] 1.72 a [ Eu ] 1.68 a [ Gd ] 1.69 a + [ Tb ] 1.68 a [ Dy ] 1.67 a [ Ho ] 1.66 a [ Er ] 1.65 a [ Tm ] 1.64 a + [ Yb ] 1.70 a [ Lu ] 1.62 a [ Hf ] 1.52 a [ Ta ] 1.46 a [ W ] 1.37 a + [ Re ] 1.31 a [ Os ] 1.29 a [ Ir ] 1.22 a [ Pt ] 1.23 a [ Au ] 1.24 a + [ Hg ] 1.33 a [ Tl ] 1.44 a [ Pb ] 1.44 a [ Bi ] 1.51 a [ Po ] 1.45 a + [ At ] 1.47 a [ Rn ] 1.42 a [ Fr ] 2.23 a [ Ra ] 2.01 a [ Ac ] 1.86 a + [ Th ] 1.75 a [ Pa ] 1.69 a [ U ] 1.70 a [ Np ] 1.71 a [ Pu ] 1.72 a + [ Am ] 1.66 a [ Cm ] 1.66 a [ Bk ] 1.68 a [ Cf ] 1.68 a [ Es ] 1.65 a + [ Fm ] 1.67 a [ Md ] 1.73 a [ No ] 1.76 a [ Lr ] 1.61 a [ Rf ] 1.57 a + [ Db ] 1.49 a [ Sg ] 1.43 a [ Bh ] 1.41 a [ Hs ] 1.34 a [ Mt ] 1.29 a + [ Ds ] 1.28 a [ Rg ] 1.21 a [ Cn ] 1.22 a [ Nh ] 1.36 a [ Fl ] 1.43 a + [ Mc ] 1.62 a [ Lv ] 1.75 a [ Ts ] 1.65 a [ Og ] 1.57 a save_ From da4f241f0f2ad04f8cde25c06ec8b846abed5393 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 21:48:23 +0800 Subject: [PATCH 4/5] retain original radii. for backward compatibility --- templ_enum.cif | 53 ++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 51 insertions(+), 2 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 0568f5f..375a0ea 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1096,9 +1096,59 @@ save_atomic_mass [ Am ] 243. [ Cm ] 247. [ Bk ] 247. [ Cf ] 249. save_ - save_radius_bond + _units.code angstroms + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.37 [ D ] 0.37 [ H1- ] 0.37 [ He ] 0.40 [ Li ] 1.23 + [ Li1+ ] 1.23 [ Be ] 0.89 [ Be2+ ] 0.89 [ B ] 0.80 [ C ] 0.77 + [ N ] 0.74 [ O ] 0.74 [ O1- ] 0.74 [ F ] 0.72 [ F1- ] 0.72 + [ Ne ] 0.72 [ Na ] 1.57 [ Na1+ ] 1.57 [ Mg ] 1.36 [ Mg2+ ] 1.36 + [ Al ] 1.25 [ Al3+ ] 1.25 [ Si ] 1.17 [ Si4+ ] 1.17 [ P ] 1.10 + [ S ] 1.04 [ Cl ] 0.99 [ Cl1- ] 0.99 [ Ar ] 1.00 [ K ] 2.03 + [ K1+ ] 2.03 [ Ca ] 1.74 [ Ca2+ ] 1.74 [ Sc ] 1.44 [ Sc3+ ] 1.44 + [ Ti ] 1.35 [ Ti2+ ] 1.35 [ Ti3+ ] 1.35 [ Ti4+ ] 1.35 [ V ] 1.22 + [ V2+ ] 1.22 [ V3+ ] 1.22 [ V5+ ] 1.22 [ Cr ] 1.17 [ Cr2+ ] 1.17 + [ Cr3+ ] 1.17 [ Mn ] 1.17 [ Mn2+ ] 1.17 [ Mn3+ ] 1.17 [ Mn4+ ] 1.17 + [ Fe ] 1.17 [ Fe2+ ] 1.17 [ Fe3+ ] 1.17 [ Co ] 1.16 [ Co2+ ] 1.16 + [ Co3+ ] 1.16 [ Ni ] 1.15 [ Ni2+ ] 1.15 [ Ni3+ ] 1.15 [ Cu ] 1.17 + [ Cu1+ ] 1.17 [ Cu2+ ] 1.17 [ Zn ] 1.25 [ Zn2+ ] 1.25 [ Ga ] 1.25 + [ Ga3+ ] 1.25 [ Ge ] 1.22 [ Ge4+ ] 1.22 [ As ] 1.21 [ Se ] 1.17 + [ Br ] 1.14 [ Br1- ] 1.14 [ Kr ] 1.14 [ Rb ] 2.16 [ Rb1+ ] 2.16 + [ Sr ] 1.91 [ Sr2+ ] 1.91 [ Y ] 1.62 [ Y3+ ] 1.62 [ Zr ] 1.45 + [ Zr4+ ] 1.45 [ Nb ] 1.34 [ Nb3+ ] 1.34 [ Nb5+ ] 1.34 [ Mo ] 1.29 + [ Mo3+ ] 1.29 [ Mo5+ ] 1.29 [ Mo6+ ] 1.29 [ Tc ] 1.27 [ Ru ] 1.24 + [ Ru3+ ] 1.24 [ Ru4+ ] 1.24 [ Rh ] 1.25 [ Rh3+ ] 1.25 [ Rh4+ ] 1.25 + [ Pd ] 1.28 [ Pd2+ ] 1.28 [ Pd4+ ] 1.28 [ Ag ] 1.34 [ Ag1+ ] 1.34 + [ Ag2+ ] 1.34 [ Cd ] 1.41 [ Cd2+ ] 1.41 [ In ] 1.50 [ In3+ ] 1.50 + [ Sn ] 1.41 [ Sn2+ ] 1.41 [ Sn4+ ] 1.41 [ Sb ] 1.41 [ Sb3+ ] 1.41 + [ Sb5+ ] 1.41 [ Te ] 1.37 [ I ] 1.33 [ I1- ] 1.33 [ Xe ] 1.33 + [ Cs ] 2.35 [ Cs1+ ] 2.35 [ Ba ] 1.98 [ Ba2+ ] 1.98 [ La ] 1.69 + [ La3+ ] 1.69 [ Ce ] 1.65 [ Ce3+ ] 1.65 [ Ce4+ ] 1.65 [ Pr ] 1.65 + [ Pr3+ ] 1.65 [ Pr4+ ] 1.65 [ Nd ] 1.64 [ Nd3+ ] 1.64 [ Pm ] 1.63 + [ Sm ] 1.66 [ Sm3+ ] 1.66 [ Eu ] 1.85 [ Eu2+ ] 1.85 [ Eu3+ ] 1.85 + [ Gd ] 1.61 [ Gd3+ ] 1.61 [ Tb ] 1.59 [ Tb3+ ] 1.59 [ Dy ] 1.59 + [ Dy3+ ] 1.59 [ Ho ] 1.58 [ Ho3+ ] 1.58 [ Er ] 1.57 [ Er3+ ] 1.57 + [ Tm ] 1.56 [ Tm3+ ] 1.56 [ Yb ] 1.70 [ Yb2+ ] 1.70 [ Yb3+ ] 1.70 + [ Lu ] 1.56 [ Lu3+ ] 1.56 [ Hf ] 1.44 [ Hf4+ ] 1.44 [ Ta ] 1.34 + [ Ta5+ ] 1.34 [ W ] 1.30 [ W6+ ] 1.30 [ Re ] 1.28 [ Os ] 1.26 + [ Os4+ ] 1.26 [ Ir ] 1.26 [ Ir3+ ] 1.26 [ Ir4+ ] 1.26 [ Pt ] 1.29 + [ Pt2+ ] 1.29 [ Pt4+ ] 1.29 [ Au ] 1.34 [ Au1+ ] 1.34 [ Au3+ ] 1.34 + [ Hg ] 1.44 [ Hg1+ ] 1.44 [ Hg2+ ] 1.44 [ Tl ] 1.55 [ Tl1+ ] 1.55 + [ Tl3+ ] 1.55 [ Pb ] 1.54 [ Pb2+ ] 1.54 [ Pb4+ ] 1.54 [ Bi ] 1.52 + [ Bi3+ ] 1.52 [ Bi5+ ] 1.52 [ Po ] 1.53 [ At ] 1.53 [ Rn ] 1.53 + [ Fr ] 1.53 [ Ra ] 1.53 [ Ra2+ ] 1.53 [ Ac ] 1.53 [ Ac3+ ] 1.53 + [ Th ] 1.65 [ Th4+ ] 1.65 [ Pa ] 1.53 [ U ] 1.42 [ U3+ ] 1.42 + [ U4+ ] 1.42 [ U6+ ] 1.42 [ Np ] 1.42 [ Np3+ ] 1.42 [ Np4+ ] 1.42 + [ Np6+ ] 1.42 [ Pu ] 1.42 [ Pu3+ ] 1.42 [ Pu4+ ] 1.42 [ Pu6+ ] 1.42 + [ Am ] 1.42 [ Cm ] 1.42 [ Bk ] 1.42 [ Cf ] 1.42 + save_ + +save_element_symbol_to_covalent_radius + _units.code angstroms loop_ @@ -1137,7 +1187,6 @@ save_radius_bond [ Mc ] 1.62 a [ Lv ] 1.75 a [ Ts ] 1.65 a [ Og ] 1.57 a save_ - save_length_neutron _units.code femtometres From b9e9642376623830fd58867bbeaa0a519f3d0936 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 22:32:16 +0800 Subject: [PATCH 5/5] added _enumeration_source.reference --- templ_enum.cif | 95 +++++++++++++++++++++++++++----------------------- 1 file changed, 52 insertions(+), 43 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 375a0ea..4dfc671 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1100,51 +1100,61 @@ save_radius_bond _units.code angstroms + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'Pauling, L. (1960) The Nature of the Chemical Bond. 3rd ed. Cornell University Press, New York. Table 7.2, p. 224.' + b 'Pauling, L. (1960) The Nature of the Chemical Bond. 3rd ed. Cornell University Press, New York. Table 7.4, p. 226.' + c 'Pauling, L. (1960) The Nature of the Chemical Bond. 3rd ed. Cornell University Press, New York. Table 7.5, p. 228.' + d 'Pauling, L. (1960) The Nature of the Chemical Bond. 3rd ed. Cornell University Press, New York. Table 7.18, p. 256.' + e 'Pauling, L. (1960) The Nature of the Chemical Bond. 3rd ed. Cornell University Press, New York. Table 11.1, p. 703.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.37 [ D ] 0.37 [ H1- ] 0.37 [ He ] 0.40 [ Li ] 1.23 - [ Li1+ ] 1.23 [ Be ] 0.89 [ Be2+ ] 0.89 [ B ] 0.80 [ C ] 0.77 - [ N ] 0.74 [ O ] 0.74 [ O1- ] 0.74 [ F ] 0.72 [ F1- ] 0.72 - [ Ne ] 0.72 [ Na ] 1.57 [ Na1+ ] 1.57 [ Mg ] 1.36 [ Mg2+ ] 1.36 - [ Al ] 1.25 [ Al3+ ] 1.25 [ Si ] 1.17 [ Si4+ ] 1.17 [ P ] 1.10 - [ S ] 1.04 [ Cl ] 0.99 [ Cl1- ] 0.99 [ Ar ] 1.00 [ K ] 2.03 - [ K1+ ] 2.03 [ Ca ] 1.74 [ Ca2+ ] 1.74 [ Sc ] 1.44 [ Sc3+ ] 1.44 - [ Ti ] 1.35 [ Ti2+ ] 1.35 [ Ti3+ ] 1.35 [ Ti4+ ] 1.35 [ V ] 1.22 - [ V2+ ] 1.22 [ V3+ ] 1.22 [ V5+ ] 1.22 [ Cr ] 1.17 [ Cr2+ ] 1.17 - [ Cr3+ ] 1.17 [ Mn ] 1.17 [ Mn2+ ] 1.17 [ Mn3+ ] 1.17 [ Mn4+ ] 1.17 - [ Fe ] 1.17 [ Fe2+ ] 1.17 [ Fe3+ ] 1.17 [ Co ] 1.16 [ Co2+ ] 1.16 - [ Co3+ ] 1.16 [ Ni ] 1.15 [ Ni2+ ] 1.15 [ Ni3+ ] 1.15 [ Cu ] 1.17 - [ Cu1+ ] 1.17 [ Cu2+ ] 1.17 [ Zn ] 1.25 [ Zn2+ ] 1.25 [ Ga ] 1.25 - [ Ga3+ ] 1.25 [ Ge ] 1.22 [ Ge4+ ] 1.22 [ As ] 1.21 [ Se ] 1.17 - [ Br ] 1.14 [ Br1- ] 1.14 [ Kr ] 1.14 [ Rb ] 2.16 [ Rb1+ ] 2.16 - [ Sr ] 1.91 [ Sr2+ ] 1.91 [ Y ] 1.62 [ Y3+ ] 1.62 [ Zr ] 1.45 - [ Zr4+ ] 1.45 [ Nb ] 1.34 [ Nb3+ ] 1.34 [ Nb5+ ] 1.34 [ Mo ] 1.29 - [ Mo3+ ] 1.29 [ Mo5+ ] 1.29 [ Mo6+ ] 1.29 [ Tc ] 1.27 [ Ru ] 1.24 - [ Ru3+ ] 1.24 [ Ru4+ ] 1.24 [ Rh ] 1.25 [ Rh3+ ] 1.25 [ Rh4+ ] 1.25 - [ Pd ] 1.28 [ Pd2+ ] 1.28 [ Pd4+ ] 1.28 [ Ag ] 1.34 [ Ag1+ ] 1.34 - [ Ag2+ ] 1.34 [ Cd ] 1.41 [ Cd2+ ] 1.41 [ In ] 1.50 [ In3+ ] 1.50 - [ Sn ] 1.41 [ Sn2+ ] 1.41 [ Sn4+ ] 1.41 [ Sb ] 1.41 [ Sb3+ ] 1.41 - [ Sb5+ ] 1.41 [ Te ] 1.37 [ I ] 1.33 [ I1- ] 1.33 [ Xe ] 1.33 - [ Cs ] 2.35 [ Cs1+ ] 2.35 [ Ba ] 1.98 [ Ba2+ ] 1.98 [ La ] 1.69 - [ La3+ ] 1.69 [ Ce ] 1.65 [ Ce3+ ] 1.65 [ Ce4+ ] 1.65 [ Pr ] 1.65 - [ Pr3+ ] 1.65 [ Pr4+ ] 1.65 [ Nd ] 1.64 [ Nd3+ ] 1.64 [ Pm ] 1.63 - [ Sm ] 1.66 [ Sm3+ ] 1.66 [ Eu ] 1.85 [ Eu2+ ] 1.85 [ Eu3+ ] 1.85 - [ Gd ] 1.61 [ Gd3+ ] 1.61 [ Tb ] 1.59 [ Tb3+ ] 1.59 [ Dy ] 1.59 - [ Dy3+ ] 1.59 [ Ho ] 1.58 [ Ho3+ ] 1.58 [ Er ] 1.57 [ Er3+ ] 1.57 - [ Tm ] 1.56 [ Tm3+ ] 1.56 [ Yb ] 1.70 [ Yb2+ ] 1.70 [ Yb3+ ] 1.70 - [ Lu ] 1.56 [ Lu3+ ] 1.56 [ Hf ] 1.44 [ Hf4+ ] 1.44 [ Ta ] 1.34 - [ Ta5+ ] 1.34 [ W ] 1.30 [ W6+ ] 1.30 [ Re ] 1.28 [ Os ] 1.26 - [ Os4+ ] 1.26 [ Ir ] 1.26 [ Ir3+ ] 1.26 [ Ir4+ ] 1.26 [ Pt ] 1.29 - [ Pt2+ ] 1.29 [ Pt4+ ] 1.29 [ Au ] 1.34 [ Au1+ ] 1.34 [ Au3+ ] 1.34 - [ Hg ] 1.44 [ Hg1+ ] 1.44 [ Hg2+ ] 1.44 [ Tl ] 1.55 [ Tl1+ ] 1.55 - [ Tl3+ ] 1.55 [ Pb ] 1.54 [ Pb2+ ] 1.54 [ Pb4+ ] 1.54 [ Bi ] 1.52 - [ Bi3+ ] 1.52 [ Bi5+ ] 1.52 [ Po ] 1.53 [ At ] 1.53 [ Rn ] 1.53 - [ Fr ] 1.53 [ Ra ] 1.53 [ Ra2+ ] 1.53 [ Ac ] 1.53 [ Ac3+ ] 1.53 - [ Th ] 1.65 [ Th4+ ] 1.65 [ Pa ] 1.53 [ U ] 1.42 [ U3+ ] 1.42 - [ U4+ ] 1.42 [ U6+ ] 1.42 [ Np ] 1.42 [ Np3+ ] 1.42 [ Np4+ ] 1.42 - [ Np6+ ] 1.42 [ Pu ] 1.42 [ Pu3+ ] 1.42 [ Pu4+ ] 1.42 [ Pu6+ ] 1.42 - [ Am ] 1.42 [ Cm ] 1.42 [ Bk ] 1.42 [ Cf ] 1.42 + _enumeration_defaults.source_id + [ H ] 0.37 b [ D ] 0.37 b [ H1- ] 0.37 b [ He ] 0.40 ? [ Li ] 1.23 d + [ Li1+ ] 1.23 d [ Be ] 0.89 d [ Be2+ ] 0.89 d [ B ] 0.80 e [ C ] 0.77 c + [ N ] 0.74 c [ O ] 0.74 c [ O1- ] 0.74 c [ F ] 0.72 c [ F1- ] 0.72 c + [ Ne ] 0.72 ? [ Na ] 1.57 d [ Na1+ ] 1.57 d [ Mg ] 1.36 d [ Mg2+ ] 1.36 d + [ Al ] 1.25 d [ Al3+ ] 1.25 d [ Si ] 1.17 d [ Si4+ ] 1.17 d [ P ] 1.10 a + [ S ] 1.04 a [ Cl ] 0.99 a [ Cl1- ] 0.99 a [ Ar ] 1.00 ? [ K ] 2.03 d + [ K1+ ] 2.03 d [ Ca ] 1.74 d [ Ca2+ ] 1.74 d [ Sc ] 1.44 d [ Sc3+ ] 1.44 d + [ Ti ] 1.35 d [ Ti2+ ] 1.35 d [ Ti3+ ] 1.35 d [ Ti4+ ] 1.35 d [ V ] 1.22 d + [ V2+ ] 1.22 d [ V3+ ] 1.22 d [ V5+ ] 1.22 d [ Cr ] 1.17 d [ Cr2+ ] 1.17 d + [ Cr3+ ] 1.17 d [ Mn ] 1.17 d [ Mn2+ ] 1.17 d [ Mn3+ ] 1.17 d [ Mn4+ ] 1.17 d + [ Fe ] 1.17 e [ Fe2+ ] 1.17 e [ Fe3+ ] 1.17 e [ Co ] 1.16 e [ Co2+ ] 1.16 e + [ Co3+ ] 1.16 e [ Ni ] 1.15 d [ Ni2+ ] 1.15 d [ Ni3+ ] 1.15 d [ Cu ] 1.17 d + [ Cu1+ ] 1.17 d [ Cu2+ ] 1.17 d [ Zn ] 1.25 d [ Zn2+ ] 1.25 d [ Ga ] 1.25 e + [ Ga3+ ] 1.25 e [ Ge ] 1.22 d [ Ge4+ ] 1.22 d [ As ] 1.21 e [ Se ] 1.17 e + [ Br ] 1.14 a [ Br1- ] 1.14 a [ Kr ] 1.14 ? [ Rb ] 2.16 d [ Rb1+ ] 2.16 d + [ Sr ] 1.91 d [ Sr2+ ] 1.91 d [ Y ] 1.62 d [ Y3+ ] 1.62 d [ Zr ] 1.45 d + [ Zr4+ ] 1.45 d [ Nb ] 1.34 d [ Nb3+ ] 1.34 d [ Nb5+ ] 1.34 d [ Mo ] 1.29 d + [ Mo3+ ] 1.29 d [ Mo5+ ] 1.29 d [ Mo6+ ] 1.29 d [ Tc ] 1.27 d [ Ru ] 1.24 d + [ Ru3+ ] 1.24 d [ Ru4+ ] 1.24 d [ Rh ] 1.25 d [ Rh3+ ] 1.25 d [ Rh4+ ] 1.25 d + [ Pd ] 1.28 d [ Pd2+ ] 1.28 d [ Pd4+ ] 1.28 d [ Ag ] 1.34 d [ Ag1+ ] 1.34 d + [ Ag2+ ] 1.34 d [ Cd ] 1.41 d [ Cd2+ ] 1.41 d [ In ] 1.50 d [ In3+ ] 1.50 d + [ Sn ] 1.41 d [ Sn2+ ] 1.41 d [ Sn4+ ] 1.41 d [ Sb ] 1.41 a [ Sb3+ ] 1.41 a + [ Sb5+ ] 1.41 a [ Te ] 1.37 e [ I ] 1.33 a [ I1- ] 1.33 a [ Xe ] 1.33 ? + [ Cs ] 2.35 d [ Cs1+ ] 2.35 d [ Ba ] 1.98 d [ Ba2+ ] 1.98 d [ La ] 1.69 d + [ La3+ ] 1.69 d [ Ce ] 1.65 e [ Ce3+ ] 1.65 e [ Ce4+ ] 1.65 e [ Pr ] 1.65 e + [ Pr3+ ] 1.65 e [ Pr4+ ] 1.65 e [ Nd ] 1.64 e [ Nd3+ ] 1.64 e [ Pm ] 1.63 e + [ Sm ] 1.66 e [ Sm3+ ] 1.66 e [ Eu ] 1.85 e [ Eu2+ ] 1.85 e [ Eu3+ ] 1.85 e + [ Gd ] 1.61 e [ Gd3+ ] 1.61 e [ Tb ] 1.59 e [ Tb3+ ] 1.59 e [ Dy ] 1.59 e + [ Dy3+ ] 1.59 e [ Ho ] 1.58 e [ Ho3+ ] 1.58 e [ Er ] 1.57 e [ Er3+ ] 1.57 e + [ Tm ] 1.56 e [ Tm3+ ] 1.56 e [ Yb ] 1.70 e [ Yb2+ ] 1.70 e [ Yb3+ ] 1.70 e + [ Lu ] 1.56 e [ Lu3+ ] 1.56 e [ Hf ] 1.44 d [ Hf4+ ] 1.44 d [ Ta ] 1.34 d + [ Ta5+ ] 1.34 d [ W ] 1.30 d [ W6+ ] 1.30 d [ Re ] 1.28 d [ Os ] 1.26 d + [ Os4+ ] 1.26 d [ Ir ] 1.26 d [ Ir3+ ] 1.26 d [ Ir4+ ] 1.26 d [ Pt ] 1.29 d + [ Pt2+ ] 1.29 d [ Pt4+ ] 1.29 d [ Au ] 1.34 d [ Au1+ ] 1.34 d [ Au3+ ] 1.34 d + [ Hg ] 1.44 d [ Hg1+ ] 1.44 d [ Hg2+ ] 1.44 d [ Tl ] 1.55 d [ Tl1+ ] 1.55 d + [ Tl3+ ] 1.55 d [ Pb ] 1.54 d [ Pb2+ ] 1.54 d [ Pb4+ ] 1.54 d [ Bi ] 1.52 e + [ Bi3+ ] 1.52 e [ Bi5+ ] 1.52 e [ Po ] 1.53 ? [ At ] 1.53 ? [ Rn ] 1.53 ? + [ Fr ] 1.53 ? [ Ra ] 1.53 ? [ Ra2+ ] 1.53 ? [ Ac ] 1.53 ? [ Ac3+ ] 1.53 ? + [ Th ] 1.65 e [ Th4+ ] 1.65 e [ Pa ] 1.53 ? [ U ] 1.42 e [ U3+ ] 1.42 e + [ U4+ ] 1.42 e [ U6+ ] 1.42 e [ Np ] 1.42 ? [ Np3+ ] 1.42 ? [ Np4+ ] 1.42 ? + [ Np6+ ] 1.42 ? [ Pu ] 1.42 ? [ Pu3+ ] 1.42 ? [ Pu4+ ] 1.42 ? [ Pu6+ ] 1.42 ? + [ Am ] 1.42 ? [ Cm ] 1.42 ? [ Bk ] 1.42 ? [ Cf ] 1.42 ? save_ save_element_symbol_to_covalent_radius @@ -1156,7 +1166,6 @@ save_element_symbol_to_covalent_radius _enumeration_source.reference a 'Pekka Pyykkö and Michiko Atsumi (2009). Chemistry - A European Journal, 15: 186-197. https://doi.org/10.1002/chem.200800987' - loop_ _enumeration_defaults.index _enumeration_defaults.value