From 39deb81f3400272bd83ffa09781daf3b1e0c4dae Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 13:48:43 +0800 Subject: [PATCH 1/7] update atomic masses Also changed key to element symbol. Need to update core enumeration to match. They are the abridged values from https://doi.org/10.1515/pac-2019-0603 The masses for the radioactive elements are the masses of the isotope with the longest halflife as detailed https://iupac.qmul.ac.uk/AtWt/ The mass for deuterium was taken from https://www.ciaaw.org/atomic-masses.htm and given to the same decimal places as hydrogen. --- templ_enum.cif | 66 ++++++++++++++++++-------------------------------- 1 file changed, 24 insertions(+), 42 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 1c9be3e..53172af 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1052,48 +1052,30 @@ save_atomic_mass loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 1.008 [ D ] 2.008 [ H1- ] 1.008 [ He ] 4.003 [ Li ] 6.941 - [ Li1+ ] 6.941 [ Be ] 9.012 [ Be2+ ] 9.012 [ B ] 10.811 [ C ] 12.011 - [ N ] 14.007 [ O ] 15.999 [ O1- ] 15.999 [ F ] 18.998 [ F1- ] 18.998 - [ Ne ] 20.179 [ Na ] 22.990 [ Na1+ ] 22.990 [ Mg ] 24.305 [ Mg2+ ] 24.305 - [ Al ] 26.982 [ Al3+ ] 26.982 [ Si ] 28.086 [ Si4+ ] 28.086 [ P ] 30.974 - [ S ] 32.066 [ Cl ] 35.453 [ Cl1- ] 35.453 [ Ar ] 39.948 [ K ] 39.098 - [ K1+ ] 39.098 [ Ca ] 40.078 [ Ca2+ ] 40.078 [ Sc ] 44.956 [ Sc3+ ] 44.956 - [ Ti ] 47.88 [ Ti2+ ] 47.88 [ Ti3+ ] 47.88 [ Ti4+ ] 47.88 [ V ] 50.942 - [ V2+ ] 50.942 [ V3+ ] 50.942 [ V5+ ] 50.942 [ Cr ] 51.996 [ Cr2+ ] 51.996 - [ Cr3+ ] 51.996 [ Mn ] 54.938 [ Mn2+ ] 54.938 [ Mn3+ ] 54.938 [ Mn4+ ] 54.938 - [ Fe ] 55.847 [ Fe2+ ] 55.847 [ Fe3+ ] 55.847 [ Co ] 58.933 [ Co2+ ] 58.933 - [ Co3+ ] 58.933 [ Ni ] 58.69 [ Ni2+ ] 58.69 [ Ni3+ ] 58.69 [ Cu ] 63.546 - [ Cu1+ ] 63.546 [ Cu2+ ] 63.546 [ Zn ] 65.39 [ Zn2+ ] 65.39 [ Ga ] 69.723 - [ Ga3+ ] 69.723 [ Ge ] 72.59 [ Ge4+ ] 72.59 [ As ] 74.922 [ Se ] 78.96 - [ Br ] 79.904 [ Br1- ] 79.904 [ Kr ] 83.80 [ Rb ] 85.468 [ Rb1+ ] 85.468 - [ Sr ] 87.62 [ Sr2+ ] 87.62 [ Y ] 88.906 [ Y3+ ] 88.906 [ Zr ] 91.224 - [ Zr4+ ] 91.224 [ Nb ] 92.906 [ Nb3+ ] 92.906 [ Nb5+ ] 92.906 [ Mo ] 95.94 - [ Mo3+ ] 95.94 [ Mo5+ ] 95.94 [ Mo6+ ] 95.94 [ Tc ] 98.906 [ Ru ] 101.07 - [ Ru3+ ] 101.07 [ Ru4+ ] 101.07 [ Rh ] 102.906 [ Rh3+ ] 102.906 [ Rh4+ ] 102.906 - [ Pd ] 106.42 [ Pd2+ ] 106.42 [ Pd4+ ] 106.42 [ Ag ] 107.868 [ Ag1+ ] 107.868 - [ Ag2+ ] 107.868 [ Cd ] 112.41 [ Cd2+ ] 112.41 [ In ] 114.82 [ In3+ ] 114.82 - [ Sn ] 118.71 [ Sn2+ ] 118.71 [ Sn4+ ] 118.71 [ Sb ] 121.75 [ Sb3+ ] 121.75 - [ Sb5+ ] 121.75 [ Te ] 127.60 [ I ] 126.905 [ I1- ] 126.905 [ Xe ] 131.29 - [ Cs ] 132.905 [ Cs1+ ] 132.905 [ Ba ] 137.33 [ Ba2+ ] 137.33 [ La ] 138.906 - [ La3+ ] 138.906 [ Ce ] 140.12 [ Ce3+ ] 140.12 [ Ce4+ ] 140.12 [ Pr ] 140.908 - [ Pr3+ ] 140.908 [ Pr4+ ] 140.908 [ Nd ] 144.24 [ Nd3+ ] 144.24 [ Pm ] 147. - [ Sm ] 150.36 [ Sm3+ ] 150.36 [ Eu ] 151.96 [ Eu2+ ] 151.96 [ Eu3+ ] 151.96 - [ Gd ] 157.25 [ Gd3+ ] 157.25 [ Tb ] 158.926 [ Tb3+ ] 158.926 [ Dy ] 162.5 - [ Dy3+ ] 162.5 [ Ho ] 164.93 [ Ho3+ ] 164.93 [ Er ] 167.26 [ Er3+ ] 167.26 - [ Tm ] 168.934 [ Tm3+ ] 168.934 [ Yb ] 173.04 [ Yb2+ ] 173.04 [ Yb3+ ] 173.04 - [ Lu ] 174.967 [ Lu3+ ] 174.967 [ Hf ] 178.49 [ Hf4+ ] 178.49 [ Ta ] 180.948 - [ Ta5+ ] 180.948 [ W ] 183.85 [ W6+ ] 183.85 [ Re ] 186.207 [ Os ] 190.2 - [ Os4+ ] 190.2 [ Ir ] 192.22 [ Ir3+ ] 192.22 [ Ir4+ ] 192.22 [ Pt ] 195.08 - [ Pt2+ ] 195.08 [ Pt4+ ] 195.08 [ Au ] 196.966 [ Au1+ ] 196.966 [ Au3+ ] 196.966 - [ Hg ] 200.59 [ Hg1+ ] 200.59 [ Hg2+ ] 200.59 [ Tl ] 204.383 [ Tl1+ ] 204.383 - [ Tl3+ ] 204.383 [ Pb ] 207.2 [ Pb2+ ] 207.2 [ Pb4+ ] 207.2 [ Bi ] 208.980 - [ Bi3+ ] 208.980 [ Bi5+ ] 208.980 [ Po ] 209. [ At ] 210. [ Rn ] 222. - [ Fr ] 223. [ Ra ] 226.025 [ Ra2+ ] 226.025 [ Ac ] 227. [ Ac3+ ] 227. - [ Th ] 232.038 [ Th4+ ] 232.038 [ Pa ] 231.036 [ U ] 238.029 [ U3+ ] 238.029 - [ U4+ ] 238.029 [ U6+ ] 238.029 [ Np ] 237.048 [ Np3+ ] 237.048 [ Np4+ ] 237.048 - [ Np6+ ] 237.048 [ Pu ] 242. [ Pu3+ ] 242. [ Pu4+ ] 242. [ Pu6+ ] 242. - [ Am ] 243. [ Cm ] 247. [ Bk ] 247. [ Cf ] 249. + [ H ] 1.0080 [ D ] 2.0141 [ He ] 4.0026 [ Li ] 6.94 [ Be ] 9.0122 + [ B ] 10.81 [ C ] 12.011 [ N ] 14.007 [ O ] 15.999 [ F ] 18.998 + [ Ne ] 20.180 [ Na ] 22.990 [ Mg ] 24.305 [ Al ] 26.982 [ Si ] 28.085 + [ P ] 30.974 [ S ] 32.06 [ Cl ] 35.45 [ Ar ] 39.95 [ K ] 39.098 + [ Ca ] 40.078 [ Sc ] 44.956 [ Ti ] 47.867 [ V ] 50.942 [ Cr ] 51.996 + [ Mn ] 54.938 [ Fe ] 55.845 [ Co ] 58.933 [ Ni ] 58.693 [ Cu ] 63.546 + [ Zn ] 65.38 [ Ga ] 69.723 [ Ge ] 72.630 [ As ] 74.922 [ Se ] 78.971 + [ Br ] 79.904 [ Kr ] 83.798 [ Rb ] 85.468 [ Sr ] 87.62 [ Y ] 88.906 + [ Zr ] 91.224 [ Nb ] 92.906 [ Mo ] 95.95 [ Tc ] 97. [ Ru ] 101.07 + [ Rh ] 102.91 [ Pd ] 106.42 [ Ag ] 107.87 [ Cd ] 112.41 [ In ] 114.82 + [ Sn ] 118.71 [ Sb ] 121.76 [ Te ] 127.60 [ I ] 126.90 [ Xe ] 131.29 + [ Cs ] 132.91 [ Ba ] 137.33 [ La ] 138.91 [ Ce ] 140.12 [ Pr ] 140.91 + [ Nd ] 144.24 [ Pm ] 145 [ Sm ] 150.36 [ Eu ] 151.96 [ Gd ] 157.25 + [ Tb ] 158.93 [ Dy ] 162.50 [ Ho ] 164.93 [ Er ] 167.26 [ Tm ] 168.93 + [ Yb ] 173.05 [ Lu ] 174.97 [ Hf ] 178.49 [ Ta ] 180.95 [ W ] 183.84 + [ Re ] 186.21 [ Os ] 190.23 [ Ir ] 192.22 [ Pt ] 195.08 [ Au ] 196.97 + [ Hg ] 200.59 [ Tl ] 204.38 [ Pb ] 207.2 [ Bi ] 208.98 [ Po ] 209. + [ At ] 210. [ Rn ] 222. [ Fr ] 223. [ Ra ] 226. [ Ac ] 227. + [ Th ] 232.04 [ Pa ] 231.04 [ U ] 238.03 [ Np ] 237. [ Pu ] 244. + [ Am ] 243. [ Cm ] 247. [ Bk ] 247. [ Cf ] 251. [ Es ] 252. + [ Fm ] 257. [ Md ] 258. [ No ] 259. [ Lr ] 262. [ Rf ] 267. + [ Db ] 270. [ Sg ] 269. [ Bh ] 270. [ Hs ] 270. [ Mt ] 278. + [ Ds ] 281. [ Rg ] 281. [ Cn ] 285. [ Nh ] 286. [ Fl ] 289. + [ Mc ] 289. [ Lv ] 293. [ Ts ] 293. [ Og ] 294. save_ From d242287a36768d2928fd3b924fcca0011d413b0f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 15:40:47 +0800 Subject: [PATCH 2/7] fixed alignment --- templ_enum.cif | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/templ_enum.cif b/templ_enum.cif index 53172af..fb8ea40 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1052,7 +1052,7 @@ save_atomic_mass loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 1.0080 [ D ] 2.0141 [ He ] 4.0026 [ Li ] 6.94 [ Be ] 9.0122 + [ H ] 1.0080 [ D ] 2.0141 [ He ] 4.0026 [ Li ] 6.94 [ Be ] 9.0122 [ B ] 10.81 [ C ] 12.011 [ N ] 14.007 [ O ] 15.999 [ F ] 18.998 [ Ne ] 20.180 [ Na ] 22.990 [ Mg ] 24.305 [ Al ] 26.982 [ Si ] 28.085 [ P ] 30.974 [ S ] 32.06 [ Cl ] 35.45 [ Ar ] 39.95 [ K ] 39.098 From bc5845a6de22a1376c712b77b48191d11a481dcc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 20:26:22 +0800 Subject: [PATCH 3/7] add _enumeration_source.reference --- templ_enum.cif | 56 ++++++++++++++++++++++++++++---------------------- 1 file changed, 32 insertions(+), 24 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index fb8ea40..564da5e 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1049,33 +1049,41 @@ save_atomic_mass _units.code dalton + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'Standard atomic weights of the elements 2021 (IUPAC Technical Report) https://doi.org/10.1515/pac-2019-0603' + b 'Mass number of the longest-lived isotope of the element: https://iupac.qmul.ac.uk/AtWt/ 2026-07-19' + + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 1.0080 [ D ] 2.0141 [ He ] 4.0026 [ Li ] 6.94 [ Be ] 9.0122 - [ B ] 10.81 [ C ] 12.011 [ N ] 14.007 [ O ] 15.999 [ F ] 18.998 - [ Ne ] 20.180 [ Na ] 22.990 [ Mg ] 24.305 [ Al ] 26.982 [ Si ] 28.085 - [ P ] 30.974 [ S ] 32.06 [ Cl ] 35.45 [ Ar ] 39.95 [ K ] 39.098 - [ Ca ] 40.078 [ Sc ] 44.956 [ Ti ] 47.867 [ V ] 50.942 [ Cr ] 51.996 - [ Mn ] 54.938 [ Fe ] 55.845 [ Co ] 58.933 [ Ni ] 58.693 [ Cu ] 63.546 - [ Zn ] 65.38 [ Ga ] 69.723 [ Ge ] 72.630 [ As ] 74.922 [ Se ] 78.971 - [ Br ] 79.904 [ Kr ] 83.798 [ Rb ] 85.468 [ Sr ] 87.62 [ Y ] 88.906 - [ Zr ] 91.224 [ Nb ] 92.906 [ Mo ] 95.95 [ Tc ] 97. [ Ru ] 101.07 - [ Rh ] 102.91 [ Pd ] 106.42 [ Ag ] 107.87 [ Cd ] 112.41 [ In ] 114.82 - [ Sn ] 118.71 [ Sb ] 121.76 [ Te ] 127.60 [ I ] 126.90 [ Xe ] 131.29 - [ Cs ] 132.91 [ Ba ] 137.33 [ La ] 138.91 [ Ce ] 140.12 [ Pr ] 140.91 - [ Nd ] 144.24 [ Pm ] 145 [ Sm ] 150.36 [ Eu ] 151.96 [ Gd ] 157.25 - [ Tb ] 158.93 [ Dy ] 162.50 [ Ho ] 164.93 [ Er ] 167.26 [ Tm ] 168.93 - [ Yb ] 173.05 [ Lu ] 174.97 [ Hf ] 178.49 [ Ta ] 180.95 [ W ] 183.84 - [ Re ] 186.21 [ Os ] 190.23 [ Ir ] 192.22 [ Pt ] 195.08 [ Au ] 196.97 - [ Hg ] 200.59 [ Tl ] 204.38 [ Pb ] 207.2 [ Bi ] 208.98 [ Po ] 209. - [ At ] 210. [ Rn ] 222. [ Fr ] 223. [ Ra ] 226. [ Ac ] 227. - [ Th ] 232.04 [ Pa ] 231.04 [ U ] 238.03 [ Np ] 237. [ Pu ] 244. - [ Am ] 243. [ Cm ] 247. [ Bk ] 247. [ Cf ] 251. [ Es ] 252. - [ Fm ] 257. [ Md ] 258. [ No ] 259. [ Lr ] 262. [ Rf ] 267. - [ Db ] 270. [ Sg ] 269. [ Bh ] 270. [ Hs ] 270. [ Mt ] 278. - [ Ds ] 281. [ Rg ] 281. [ Cn ] 285. [ Nh ] 286. [ Fl ] 289. - [ Mc ] 289. [ Lv ] 293. [ Ts ] 293. [ Og ] 294. + _enumeration_defaults.source_id + [ H ] 1.0080 a [ D ] 2.0141 a [ He ] 4.0026 a [ Li ] 6.94 a [ Be ] 9.0122 a + [ B ] 10.81 a [ C ] 12.011 a [ N ] 14.007 a [ O ] 15.999 a [ F ] 18.998 a + [ Ne ] 20.180 a [ Na ] 22.990 a [ Mg ] 24.305 a [ Al ] 26.982 a [ Si ] 28.085 a + [ P ] 30.974 a [ S ] 32.06 a [ Cl ] 35.45 a [ Ar ] 39.95 a [ K ] 39.098 a + [ Ca ] 40.078 a [ Sc ] 44.956 a [ Ti ] 47.867 a [ V ] 50.942 a [ Cr ] 51.996 a + [ Mn ] 54.938 a [ Fe ] 55.845 a [ Co ] 58.933 a [ Ni ] 58.693 a [ Cu ] 63.546 a + [ Zn ] 65.38 a [ Ga ] 69.723 a [ Ge ] 72.630 a [ As ] 74.922 a [ Se ] 78.971 a + [ Br ] 79.904 a [ Kr ] 83.798 a [ Rb ] 85.468 a [ Sr ] 87.62 a [ Y ] 88.906 a + [ Zr ] 91.224 a [ Nb ] 92.906 a [ Mo ] 95.95 a [ Tc ] 97. b [ Ru ] 101.07 a + [ Rh ] 102.91 a [ Pd ] 106.42 a [ Ag ] 107.87 a [ Cd ] 112.41 a [ In ] 114.82 a + [ Sn ] 118.71 a [ Sb ] 121.76 a [ Te ] 127.60 a [ I ] 126.90 a [ Xe ] 131.29 a + [ Cs ] 132.91 a [ Ba ] 137.33 a [ La ] 138.91 a [ Ce ] 140.12 a [ Pr ] 140.91 a + [ Nd ] 144.24 a [ Pm ] 145. b [ Sm ] 150.36 a [ Eu ] 151.96 a [ Gd ] 157.25 a + [ Tb ] 158.93 a [ Dy ] 162.50 a [ Ho ] 164.93 a [ Er ] 167.26 a [ Tm ] 168.93 a + [ Yb ] 173.05 a [ Lu ] 174.97 a [ Hf ] 178.49 a [ Ta ] 180.95 a [ W ] 183.84 a + [ Re ] 186.21 a [ Os ] 190.23 a [ Ir ] 192.22 a [ Pt ] 195.08 a [ Au ] 196.97 a + [ Hg ] 200.59 a [ Tl ] 204.38 a [ Pb ] 207.2 a [ Bi ] 208.98 a [ Po ] 209. b + [ At ] 210. b [ Rn ] 222. b [ Fr ] 223. b [ Ra ] 226. b [ Ac ] 227. b + [ Th ] 232.04 a [ Pa ] 231.04 a [ U ] 238.03 a [ Np ] 237. b [ Pu ] 244. b + [ Am ] 243. b [ Cm ] 247. b [ Bk ] 247. b [ Cf ] 251. b [ Es ] 252. b + [ Fm ] 257. b [ Md ] 258. b [ No ] 259. b [ Lr ] 262. b [ Rf ] 267. b + [ Db ] 270. b [ Sg ] 269. b [ Bh ] 270. b [ Hs ] 270. b [ Mt ] 278. b + [ Ds ] 281. b [ Rg ] 281. b [ Cn ] 285. b [ Nh ] 286. b [ Fl ] 289. b + [ Mc ] 289. b [ Lv ] 293. b [ Ts ] 293. b [ Og ] 294. b save_ From 76686e933d4aba0eab9bbf83ad541b60437e6d30 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 20:46:22 +0800 Subject: [PATCH 4/7] reinsert original atomic mass and rename new for backwards compatibility --- templ_enum.cif | 52 ++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 52 insertions(+) diff --git a/templ_enum.cif b/templ_enum.cif index 564da5e..2abb9bb 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1047,6 +1047,58 @@ save_ion_to_element save_atomic_mass + _units.code dalton + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 1.008 [ D ] 2.008 [ H1- ] 1.008 [ He ] 4.003 [ Li ] 6.941 + [ Li1+ ] 6.941 [ Be ] 9.012 [ Be2+ ] 9.012 [ B ] 10.811 [ C ] 12.011 + [ N ] 14.007 [ O ] 15.999 [ O1- ] 15.999 [ F ] 18.998 [ F1- ] 18.998 + [ Ne ] 20.179 [ Na ] 22.990 [ Na1+ ] 22.990 [ Mg ] 24.305 [ Mg2+ ] 24.305 + [ Al ] 26.982 [ Al3+ ] 26.982 [ Si ] 28.086 [ Si4+ ] 28.086 [ P ] 30.974 + [ S ] 32.066 [ Cl ] 35.453 [ Cl1- ] 35.453 [ Ar ] 39.948 [ K ] 39.098 + [ K1+ ] 39.098 [ Ca ] 40.078 [ Ca2+ ] 40.078 [ Sc ] 44.956 [ Sc3+ ] 44.956 + [ Ti ] 47.88 [ Ti2+ ] 47.88 [ Ti3+ ] 47.88 [ Ti4+ ] 47.88 [ V ] 50.942 + [ V2+ ] 50.942 [ V3+ ] 50.942 [ V5+ ] 50.942 [ Cr ] 51.996 [ Cr2+ ] 51.996 + [ Cr3+ ] 51.996 [ Mn ] 54.938 [ Mn2+ ] 54.938 [ Mn3+ ] 54.938 [ Mn4+ ] 54.938 + [ Fe ] 55.847 [ Fe2+ ] 55.847 [ Fe3+ ] 55.847 [ Co ] 58.933 [ Co2+ ] 58.933 + [ Co3+ ] 58.933 [ Ni ] 58.69 [ Ni2+ ] 58.69 [ Ni3+ ] 58.69 [ Cu ] 63.546 + [ Cu1+ ] 63.546 [ Cu2+ ] 63.546 [ Zn ] 65.39 [ Zn2+ ] 65.39 [ Ga ] 69.723 + [ Ga3+ ] 69.723 [ Ge ] 72.59 [ Ge4+ ] 72.59 [ As ] 74.922 [ Se ] 78.96 + [ Br ] 79.904 [ Br1- ] 79.904 [ Kr ] 83.80 [ Rb ] 85.468 [ Rb1+ ] 85.468 + [ Sr ] 87.62 [ Sr2+ ] 87.62 [ Y ] 88.906 [ Y3+ ] 88.906 [ Zr ] 91.224 + [ Zr4+ ] 91.224 [ Nb ] 92.906 [ Nb3+ ] 92.906 [ Nb5+ ] 92.906 [ Mo ] 95.94 + [ Mo3+ ] 95.94 [ Mo5+ ] 95.94 [ Mo6+ ] 95.94 [ Tc ] 98.906 [ Ru ] 101.07 + [ Ru3+ ] 101.07 [ Ru4+ ] 101.07 [ Rh ] 102.906 [ Rh3+ ] 102.906 [ Rh4+ ] 102.906 + [ Pd ] 106.42 [ Pd2+ ] 106.42 [ Pd4+ ] 106.42 [ Ag ] 107.868 [ Ag1+ ] 107.868 + [ Ag2+ ] 107.868 [ Cd ] 112.41 [ Cd2+ ] 112.41 [ In ] 114.82 [ In3+ ] 114.82 + [ Sn ] 118.71 [ Sn2+ ] 118.71 [ Sn4+ ] 118.71 [ Sb ] 121.75 [ Sb3+ ] 121.75 + [ Sb5+ ] 121.75 [ Te ] 127.60 [ I ] 126.905 [ I1- ] 126.905 [ Xe ] 131.29 + [ Cs ] 132.905 [ Cs1+ ] 132.905 [ Ba ] 137.33 [ Ba2+ ] 137.33 [ La ] 138.906 + [ La3+ ] 138.906 [ Ce ] 140.12 [ Ce3+ ] 140.12 [ Ce4+ ] 140.12 [ Pr ] 140.908 + [ Pr3+ ] 140.908 [ Pr4+ ] 140.908 [ Nd ] 144.24 [ Nd3+ ] 144.24 [ Pm ] 147. + [ Sm ] 150.36 [ Sm3+ ] 150.36 [ Eu ] 151.96 [ Eu2+ ] 151.96 [ Eu3+ ] 151.96 + [ Gd ] 157.25 [ Gd3+ ] 157.25 [ Tb ] 158.926 [ Tb3+ ] 158.926 [ Dy ] 162.5 + [ Dy3+ ] 162.5 [ Ho ] 164.93 [ Ho3+ ] 164.93 [ Er ] 167.26 [ Er3+ ] 167.26 + [ Tm ] 168.934 [ Tm3+ ] 168.934 [ Yb ] 173.04 [ Yb2+ ] 173.04 [ Yb3+ ] 173.04 + [ Lu ] 174.967 [ Lu3+ ] 174.967 [ Hf ] 178.49 [ Hf4+ ] 178.49 [ Ta ] 180.948 + [ Ta5+ ] 180.948 [ W ] 183.85 [ W6+ ] 183.85 [ Re ] 186.207 [ Os ] 190.2 + [ Os4+ ] 190.2 [ Ir ] 192.22 [ Ir3+ ] 192.22 [ Ir4+ ] 192.22 [ Pt ] 195.08 + [ Pt2+ ] 195.08 [ Pt4+ ] 195.08 [ Au ] 196.966 [ Au1+ ] 196.966 [ Au3+ ] 196.966 + [ Hg ] 200.59 [ Hg1+ ] 200.59 [ Hg2+ ] 200.59 [ Tl ] 204.383 [ Tl1+ ] 204.383 + [ Tl3+ ] 204.383 [ Pb ] 207.2 [ Pb2+ ] 207.2 [ Pb4+ ] 207.2 [ Bi ] 208.980 + [ Bi3+ ] 208.980 [ Bi5+ ] 208.980 [ Po ] 209. [ At ] 210. [ Rn ] 222. + [ Fr ] 223. [ Ra ] 226.025 [ Ra2+ ] 226.025 [ Ac ] 227. [ Ac3+ ] 227. + [ Th ] 232.038 [ Th4+ ] 232.038 [ Pa ] 231.036 [ U ] 238.029 [ U3+ ] 238.029 + [ U4+ ] 238.029 [ U6+ ] 238.029 [ Np ] 237.048 [ Np3+ ] 237.048 [ Np4+ ] 237.048 + [ Np6+ ] 237.048 [ Pu ] 242. [ Pu3+ ] 242. [ Pu4+ ] 242. [ Pu6+ ] 242. + [ Am ] 243. [ Cm ] 247. [ Bk ] 247. [ Cf ] 249. + save_ + + +save_element_symbol_to_atomic_mass + _units.code dalton loop_ From 11833b52176817cd14a1157b9461ee5c72c983af Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 21:05:55 +0800 Subject: [PATCH 5/7] remove double line --- templ_enum.cif | 1 - 1 file changed, 1 deletion(-) diff --git a/templ_enum.cif b/templ_enum.cif index 2abb9bb..96c030c 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1107,7 +1107,6 @@ save_element_symbol_to_atomic_mass a 'Standard atomic weights of the elements 2021 (IUPAC Technical Report) https://doi.org/10.1515/pac-2019-0603' b 'Mass number of the longest-lived isotope of the element: https://iupac.qmul.ac.uk/AtWt/ 2026-07-19' - loop_ _enumeration_defaults.index _enumeration_defaults.value From 5c028ef5dd889c179ca879586de0cabd58535903 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 22:48:46 +0800 Subject: [PATCH 6/7] used atomic mass of 99-Tc --- templ_enum.cif | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/templ_enum.cif b/templ_enum.cif index 96c030c..729df07 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1106,6 +1106,7 @@ save_element_symbol_to_atomic_mass _enumeration_source.reference a 'Standard atomic weights of the elements 2021 (IUPAC Technical Report) https://doi.org/10.1515/pac-2019-0603' b 'Mass number of the longest-lived isotope of the element: https://iupac.qmul.ac.uk/AtWt/ 2026-07-19' + c 'Atomic mass of 99-Tc, most widely used isotope in chemistry: https://www.ciaaw.org/atomic-masses.htm & https://doi.org/10.1002/ejic.202400780' loop_ _enumeration_defaults.index @@ -1119,7 +1120,7 @@ save_element_symbol_to_atomic_mass [ Mn ] 54.938 a [ Fe ] 55.845 a [ Co ] 58.933 a [ Ni ] 58.693 a [ Cu ] 63.546 a [ Zn ] 65.38 a [ Ga ] 69.723 a [ Ge ] 72.630 a [ As ] 74.922 a [ Se ] 78.971 a [ Br ] 79.904 a [ Kr ] 83.798 a [ Rb ] 85.468 a [ Sr ] 87.62 a [ Y ] 88.906 a - [ Zr ] 91.224 a [ Nb ] 92.906 a [ Mo ] 95.95 a [ Tc ] 97. b [ Ru ] 101.07 a + [ Zr ] 91.224 a [ Nb ] 92.906 a [ Mo ] 95.95 a [ Tc ] 98.906 c [ Ru ] 101.07 a [ Rh ] 102.91 a [ Pd ] 106.42 a [ Ag ] 107.87 a [ Cd ] 112.41 a [ In ] 114.82 a [ Sn ] 118.71 a [ Sb ] 121.76 a [ Te ] 127.60 a [ I ] 126.90 a [ Xe ] 131.29 a [ Cs ] 132.91 a [ Ba ] 137.33 a [ La ] 138.91 a [ Ce ] 140.12 a [ Pr ] 140.91 a From e60ce55811389507ccc0758d1f468950f3bb1107 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 21 Jul 2026 19:47:12 +0800 Subject: [PATCH 7/7] clarified type of atomic weights --- templ_enum.cif | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/templ_enum.cif b/templ_enum.cif index 729df07..788db96 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1104,7 +1104,7 @@ save_element_symbol_to_atomic_mass loop_ _enumeration_source.id _enumeration_source.reference - a 'Standard atomic weights of the elements 2021 (IUPAC Technical Report) https://doi.org/10.1515/pac-2019-0603' + a 'Abridged standard atomic weights of the elements 2021 (IUPAC Technical Report) https://doi.org/10.1515/pac-2019-0603' b 'Mass number of the longest-lived isotope of the element: https://iupac.qmul.ac.uk/AtWt/ 2026-07-19' c 'Atomic mass of 99-Tc, most widely used isotope in chemistry: https://www.ciaaw.org/atomic-masses.htm & https://doi.org/10.1002/ejic.202400780'