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update radius_bond #19

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e80b7c1
update radius_bond
rowlesmr Jul 17, 2026
07034dd
fix case
rowlesmr Jul 18, 2026
6a9c2cc
add _enumeration_source.reference
rowlesmr Jul 19, 2026
da4f241
retain original radii. for backward compatibility
rowlesmr Jul 19, 2026
b9e9642
added _enumeration_source.reference
rowlesmr Jul 19, 2026
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133 changes: 90 additions & 43 deletions templ_enum.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -1096,58 +1096,105 @@ save_atomic_mass
[ Am ] 243. [ Cm ] 247. [ Bk ] 247. [ Cf ] 249.
save_


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

_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
_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_

save_length_neutron

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