cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qozskccxexnqrl-dazozzhlsa-n.1
title: C120H74N12Ni2
title: InChI=1S/C120H74N12.2Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;/h1-72,129,132H;;/q-4;2*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;

description: This dataset contains experimental data from a sample (InChI=1S/C120H74N12.2Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;/h1-72,129,132H;;/q-4;2*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qozskccxexnqrl-dazozzhlsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C120H74N12.2Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;/h1-72,129,132H;;/q-4;2*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 , ppm) δ = 8.96 (d, 3J = 4.9 Hz, 4H, Hpyrrole), 8.86 (d, 3J = 7.5 Hz, 2H, Haromatic), 8.52 (d, 3J = 4.8 Hz, 4H, Hpyrrole), 8.23 (d, 3J = 4.9 Hz, 4H, Hpyrrole), 8.18–8.14 (m, 8H, Hpyrrole), 8.12 (d, 3J = 7.5 Hz, 4H, Haromatic), 7.96 (t, 2H, Haromatic), 7.81 (d, 3J = 4.8 Hz, 4H, Hpyrrole), 7.74–7.66 (m, 2H, Haromatic), 7.63–7.55 (m, 10H, Haromatic), 7.53–7.39 (m, 18H, Haromatic), 7.40–7.30 (m, 6H, Haromatic), 6.93 (d, 3J = 7.2 Hz, 4H, Haromatic), –4.85 (bs, 2H, NH). Impurities: DCM [ppm] 5.30 (s), other impurities [ppm] 5.38–5.32 (m), 4.36–4.22 (m), 3.99–3.85, 3.77–3.64 (m), 2.10–1.95 (m). We estimate the contribution of the impurities to be &lt; 5% of the overall hydrogen content in the 1H NMR spectrum.
DOI: 10.14272/cobwacpmxfsuci-smdkebrusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C120H72N12.3Cu/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2958 (w), 2918 (m), 2850 (w), 1659 (w), 1630 (w), 1595 (w), 1459 (w), 1439 (w), 1377 (w), 1344 (w), 1259 (s), 1203 (w), 1177 (w), 1156 (w), 1089 (vs), 1077 (vs), 1018 (vs), 1003 (vs), 932 (m), 924 (m), 914 (m), 902 (m), 863 (m), 798 (vs), 747 (s), 731 (s), 715 (s), 701 (vs), 663 (s), 565 (m), 520 (s), 499 (s), 480 (s), 460 (s), 448 (s), 428 (s), 399 (vs), 391 (vs), 384 (s) cm–1.
DOI: 10.14272/cobwacpmxfsuci-smdkebrusa-n.1
title: C120H72Cu3N12
title: InChI=1S/C120H72N12.3Cu/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: This dataset contains experimental data from a sample (InChI=1S/C120H72N12.3Cu/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;). The datasets from the following experiments are available: mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/cobwacpmxfsuci-smdkebrusa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C120H72N12.3Cu/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: dataset for mass spectrometry (MS) HRMS (C120H72N12Cu3): calc 1869.3891, found 1869.3902.Peaks with higher mass do all have similar isotope pattern and can be assigned to small molecule adducts.
DOI: 10.14272/ytmdzvlvqkeenn-smdkebrusa-n.1
title: C120H72N12Ni3
title: InChI=1S/C120H72N12.3Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: This dataset contains experimental data from a sample (InChI=1S/C120H72N12.3Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/ytmdzvlvqkeenn-smdkebrusa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C120H72N12.3Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: dataset for mass spectrometry (MS) HRMS (C120H72N12Ni3): calc.: 1854.4063, found: 1854.4030. 1800.4927 (Ni2NH Trimer) also present due to good ionizability of the protonated [Ni2NH Trimer +H]+ - 1H NMR shows the ratio Ni3 Trimer/ Ni2NH Trimer (95/5).Peaks with higher mass do all have similar isotope pattern and can be assigned to small molecule adducts.
DOI: 10.14272/ytmdzvlvqkeenn-smdkebrusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C120H72N12.3Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2955 (m), 2919 (vs), 2850 (s), 1657 (w), 1632 (w), 1598 (w), 1490 (vw), 1459 (w), 1441 (w), 1411 (w), 1375 (w), 1367 (w), 1350 (m), 1313 (w), 1259 (s), 1203 (w), 1177 (w), 1156 (w), 1072 (s), 1004 (vs), 866 (w), 796 (vs), 751 (s), 711 (s), 701 (vs), 669 (w), 650 (w), 564 (w), 558 (w), 524 (w), 499 (w), 494 (w), 477 (w), 465 (w), 432 (w), 398 (w) cm–1.
DOI: 10.14272/ytmdzvlvqkeenn-smdkebrusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C120H72N12.3Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DCM-d2, ppm) δ = 8.85 (d, 3J = 5.0 Hz, 4H, Hpyrrole), 8.77 (dd, J = 7.7, 1.4 Hz, 2H, Hlinker-benzene), 8.40 (d, 3J = 4.9 Hz, 4H, Hpyrrole), 8.27 (d, 3J = 4.8 Hz, 4H, Hpyrrole), 8.23 (d, 3J = 4.8 Hz, 4H, Hpyrrole), 8.20 (d, 3J = 4.9 Hz, 4H, Hpyrrole), 8.10 (dd, J = 7.6, 1.6 Hz, 2H, Hlinker-benzene), 7.98 (dd, J = 7.7, 1.6 Hz, 2H, Hlinker-benzene), 7.94 (td, J = 7.7, 1.4 Hz, 2H, Hlinker-benzene), 7.62 (d, 3J = 4.9 Hz, 4H, Hpyrrole), 7.61–7.58 (m, 4H, Haromatic), 7.57–7.35 (m, 28H, Haromatic), 7.31–7.26 (m, 4H, Haromatic), 6.62–6.58 (m, 4H, Haromatic). Impurities: porphyrin impurity [ppm] 8.98 (d), 8.92 (d), 8.79 (d), 8.55–8.52 (m), 8.30 (d), 8.15–8.14 (m), 8.03 (d), 6.91–6.88 (m), DCM-d2 impurity: chloroform [ppm] 7.32, H2O [ppm] 1.53 (s), H grease [ppm] 1.36–1.17, 0.92–0.78, silicon grease [ppm] 0.08 (s). We estimate that unassigned H-atom contributions to the NMR spectrum were &lt;4% overall by hydrogen content.
DOI: 10.14272/ytmdzvlvqkeenn-smdkebrusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C120H72N12.3Ni/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;/h1-72H;;;/q-6;3*+2/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, DCM-d2, ppm) δ = 143.7 (Cq), 142.8 (Cq), 142.5 (Cq), 142.2 (Cq), 141.9 (Cq), 141.7 (Cq), 141.0 (Cq), 141.0 (Cq), 140.7 (Cq), 134.4 (+, CH), 134.2 (+, CH), 134.0 (+, CH), 133.9 (+, CH), 133.7 (+, CH), 132.8 (Cq), 132.0 (+, CH), 132.0 (+, CH), 131.7 (+, CH), 131.6 (+, CH), 130.4 (+, CH), 128.0 (+, CH), 127.6 (+, CH), 127.5 (+, CH), 127.5 (+, CH), 127.1 (+, CH), 126.8 (+, CH), 119.1 (Cq), 118.6 (Cq), 118.1 (Cq), 117.2 (Cq), 116.9 (Cq). Missing signals (89C) due to symmetry and signal overlap. Impurities: CDCl3 [ppm] 77.9, H grease [ppm] 30.3 silicon grease [ppm] 1.3, other impurities [ppm] 32.5, 30.6, 29.9, 27.6, 23.3, 14.5 ppm.
DOI: 10.14272/bzkszhysbvpmtq-paogyppfsa-k/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C120H72N12.3ClH.3Mn/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;;;;/h1-72H;3*1H;;;/q-6;;;;3*+3/p-3/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;;;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2953 (m), 2921 (vs), 2851 (vs), 1724 (w), 1649 (w), 1596 (w), 1541 (w), 1487 (w), 1460 (m), 1441 (m), 1401 (w), 1375 (m), 1341 (m), 1300 (w), 1261 (m), 1221 (w), 1203 (m), 1179 (m), 1156 (m), 1072 (s), 1030 (m), 1010 (vs), 982 (m), 966 (m), 887 (w), 875 (w), 850 (w), 799 (vs), 754 (s), 714 (s), 703 (vs), 664 (m), 649 (m), 619 (w), 606 (w), 591 (w), 577 (w), 560 (m), 538 (w), 521 (m), 499 (w), 493 (w), 479 (w), 466 (m), 453 (m), 428 (w), 419 (w), 408 (w), 397 (m), 384 (w) cm–1.
DOI: 10.14272/bzkszhysbvpmtq-paogyppfsa-k/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C120H72N12.3ClH.3Mn/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;;;;/h1-72H;3*1H;;;/q-6;;;;3*+3/p-3/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;;;;

description: dataset for mass spectrometry (MS) HRMS (C120H72N12Cl2Mn3): Calcd 1915.3521, Found: 1915.3547, 1950.3210 – 34.9694 (M – Cl-). Peaks with higher mass do all have similar isotope pattern and can be assigned to small molecule adducts.
DOI: 10.14272/bzkszhysbvpmtq-paogyppfsa-k.1
title: C120H72Cl3Mn3N12
title: InChI=1S/C120H72N12.3ClH.3Mn/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;;;;/h1-72H;3*1H;;;/q-6;;;;3*+3/p-3/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;;;;

description: This dataset contains experimental data from a sample (InChI=1S/C120H72N12.3ClH.3Mn/c1-9-29-73(30-10-1)109-85-49-53-89(121-85)111(75-33-13-3-14-34-75)93-57-65-101(125-93)117(102-66-58-94(126-102)112(76-35-15-4-16-36-76)90-54-50-86(109)122-90)81-45-25-27-47-83(81)119-105-69-61-97(129-105)115(79-41-21-7-22-42-79)99-63-71-107(131-99)120(108-72-64-100(132-108)116(80-43-23-8-24-44-80)98-62-70-106(119)130-98)84-48-28-26-46-82(84)118-103-67-59-95(127-103)113(77-37-17-5-18-38-77)91-55-51-87(123-91)110(74-31-11-2-12-32-74)88-52-56-92(124-88)114(78-39-19-6-20-40-78)96-60-68-104(118)128-96;;;;;;/h1-72H;3*1H;;;/q-6;;;;3*+3/p-3/b109-85-,109-86-,110-87-,110-88-,111-89-,111-93-,112-90-,112-94-,113-91-,113-95-,114-92-,114-96-,115-97-,115-99-,116-98-,116-100-,117-101-,117-102-,118-103-,118-104-,119-105-,119-106-,120-107-,120-108-;;;;;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/radswvotylgrbw-qurymoassa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C53H36N6.Ni/c1-4-14-34(15-5-1)49-41-24-26-43(56-41)50(35-16-6-2-7-17-35)45-28-30-47(58-45)53(38-21-11-10-20-37(38)52(39-22-12-32-54-39)40-23-13-33-55-40)48-31-29-46(59-48)51(36-18-8-3-9-19-36)44-27-25-42(49)57-44;/h1-33,52,54-55H;/q-2;+2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,53-47-,53-48-;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2952 (m), 2921 (vs), 2851 (vs), 1694 (w), 1596 (w), 1456 (m), 1439 (m), 1374 (w), 1350 (s), 1275 (w), 1203 (w), 1174 (w), 1071 (m), 1004 (vs), 795 (s), 751 (vs), 711 (vs), 700 (vs), 666 (s), 654 (m), 560 (m), 524 (m), 509 (m), 466 (m) cm–1.
DOI: 10.14272/radswvotylgrbw-qurymoassa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C53H36N6.Ni/c1-4-14-34(15-5-1)49-41-24-26-43(56-41)50(35-16-6-2-7-17-35)45-28-30-47(58-45)53(38-21-11-10-20-37(38)52(39-22-12-32-54-39)40-23-13-33-55-40)48-31-29-46(59-48)51(36-18-8-3-9-19-36)44-27-25-42(49)57-44;/h1-33,52,54-55H;/q-2;+2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,53-47-,53-48-;

description: dataset for mass spectrometry (MS) HRMS (C53H36N6NiH): calc.: 815.2433, found: 815.2328.Peaks with higher mass do all have similar isotope patterns and can be assigned to small molecule adducts e.g.(C53H35N6NiO) calc. 829.2226 found 829.2214 ([porphyrin-oxidized-dipyrromethane-OH-adduct]nickel(II)). [M-2 + H]+ can be assigned to the porphyrin-oxidized-dipyrromethane (C53H35N6Ni) calc. 813.2277 found 813.2266.
DOI: 10.14272/radswvotylgrbw-qurymoassa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C53H36N6.Ni/c1-4-14-34(15-5-1)49-41-24-26-43(56-41)50(35-16-6-2-7-17-35)45-28-30-47(58-45)53(38-21-11-10-20-37(38)52(39-22-12-32-54-39)40-23-13-33-55-40)48-31-29-46(59-48)51(36-18-8-3-9-19-36)44-27-25-42(49)57-44;/h1-33,52,54-55H;/q-2;+2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,53-47-,53-48-;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, toluene-d8) [ppm] δ = 144.9 (Cq), 143.7 (Cq), 143.6 (Cq), 141.8 (Cq), 141.7 (Cq), 140.0 (Cq), 134.0 (+, CH), 133.8 (+, CH), 132.5 (+, CH), 132.4 (+, CH), 132.3 (+, CH), 132.2 (+, CH), 132.2 (+, CH), 129.2 (+, CH), 129.0 (+, CH), 128.7 (+, CH), 128.2 (+, CH), 127.9 (+, CH), 127.1 (+, CH), 127.0 (+, CH), 125.6 (+, CH), 125.4 (+, CH), 119.8 (Cq), 119.7 (Cq), 117.5 (Cq), 116.4 (Cq), 108.7 (+, CH), 107.4 (+, CH), 41.7 (+, CH). Missing signals (24C) due to symmetry and signal overlap.Impurities: H grease [ppm] 30.3, other impurities [ppm] 32.8, 30.7, 30.6, 23.6, 14.8.
DOI: 10.14272/radswvotylgrbw-qurymoassa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C53H36N6.Ni/c1-4-14-34(15-5-1)49-41-24-26-43(56-41)50(35-16-6-2-7-17-35)45-28-30-47(58-45)53(38-21-11-10-20-37(38)52(39-22-12-32-54-39)40-23-13-33-55-40)48-31-29-46(59-48)51(36-18-8-3-9-19-36)44-27-25-42(49)57-44;/h1-33,52,54-55H;/q-2;+2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,53-47-,53-48-;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, toluene-d8) [ppm] 8.79–8.76 (m, 4H, Hpyrrole), 8.72 (d, 3J = 4.9 Hz, 2H, Hpyrrole), 8.60 (d, 3J = 4.9 Hz, 2H, Hpyrrole), 7.96–7.86 (m, 6H, Hpyrrole), 7.80 (dd, J = 7.5, 1.4 Hz, 1H, Haromatic), 7.61 (dd, J = 8.0, 1.3 Hz, 1H, Haromatic), 7.45–7.35 (m, 10H, Haromatic), 7.27 (td, J = 7.5, 1.4 Hz, 1H, Haromatic), 6.39 (bs, 2H, NHdipyrromethane), 6.02 (dd, , J = 6.4, 2.8 Hz, 2H, Hdipyrromethane), 5.92–5.90 (m, 2H, Hdipyrromethane), 5.85–5.82 (m, 2H, Hdipyrromethane), 4.87 (s, 1H, Hdipyrromethane).Impurities: H grease [ppm] 1.47–1.25 (m), 1.02–0.88 (m), H2O [ppm] 0.34 (s). silicon grease [ppm] 0.30 (s); other impurities [ppm] 9.53 (d, J = 0.8 Hz), 8.45 (d). We estimate that unassigned H-atom contributions to the NMR spectrum were &lt; 1% overall by hydrogen content.