cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fchgndmbshcuek-olrukzaisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C88H54N8.2Cu/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;

description: dataset for mass spectrometry (MS) HRMS (Cu2C88H54N8): calc.: 1350.3069, found: 1350.3105, 1348.3091 (with an intensity of 0.79).
DOI: 10.14272/ooxacmcohfjpiu-pwnoktkgsa-n
title: C88H54Fe2N8O
title: InChI=1S/C88H54N8.2Fe.O/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;/h1-54H;;;/q-4;2*+2;/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;

description: This dataset contains experimental data from a sample (InChI=1S/C88H54N8.2Fe.O/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;/h1-54H;;;/q-4;2*+2;/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/ooxacmcohfjpiu-pwnoktkgsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C88H54N8.2Fe.O/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;/h1-54H;;;/q-4;2*+2;/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;

description: dataset for mass spectrometry (MS) HRMS (Fe2OC88H54N8): calcd 1350.3120, found 1350.3056
DOI: 10.14272/ooxacmcohfjpiu-pwnoktkgsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C88H54N8.2Fe.O/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;/h1-54H;;;/q-4;2*+2;/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2952, 2922, 2851, 1708, 1598, 1458, 1442, 1377, 1337, 1072, 1003, 994, 871, 798, 752, 720, 701, 660, 514, 510, 463, 433 cm–1.
DOI: 10.14272/ynhsriywloefkn-ndibzsdssa-l
title: C88H54Cl2Mn2N8
title: InChI=1S/C88H54N8.2ClH.2Mn/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;;/h1-54H;2*1H;;/q-4;;;2*+3/p-2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;;

description: This dataset contains experimental data from a sample (InChI=1S/C88H54N8.2ClH.2Mn/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;;/h1-54H;2*1H;;/q-4;;;2*+3/p-2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/ynhsriywloefkn-ndibzsdssa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C88H54N8.2ClH.2Mn/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;;/h1-54H;2*1H;;/q-4;;;2*+3/p-2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;;

description: dataset for mass spectrometry (MS) HRMS (Mn2ClC88H54N8): calcd 1367.2915, found 1367.2961, 1402.2609 – 34.9694 (M – Cl-).
DOI: 10.14272/ynhsriywloefkn-ndibzsdssa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C88H54N8.2ClH.2Mn/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;;;/h1-54H;2*1H;;/q-4;;;2*+3/p-2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2952, 2919, 2851, 1458, 1441, 1377, 1340, 1256, 1094, 1074, 1041, 1013, 875, 800, 752, 718, 701, 683, 667, 663, 619, 581, 569, 560, 527, 453 cm–1.
DOI: 10.14272/dysyypjzfgjymy-oobamipxsa-j.1
title: C82H54Cl2Mn2N8O4
title: InChI=1S/C82H56N8O4.2ClH.2Mn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);2*1H;;/q-2;;;2*+3/p-4/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;;;

description: This dataset contains experimental data from a sample (InChI=1S/C82H56N8O4.2ClH.2Mn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);2*1H;;/q-2;;;2*+3/p-4/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/yijxpkhlvvhssi-olrukzaisa-n.1
title: C88H54N8Pd2
title: InChI=1S/C88H54N8.2Pd/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;

description: This dataset contains experimental data from a sample (InChI=1S/C88H54N8.2Pd/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yijxpkhlvvhssi-olrukzaisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C88H54N8.2Pd/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;

description: dataset for mass spectrometry (MS) HRMS (Ni2C88H54N8): calcd 1436.2574, found: 1436.2627, 1434.2624 (with an intensity of 0.89).
DOI: 10.14272/yijxpkhlvvhssi-olrukzaisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C88H54N8.2Pd/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, THF-d8, ppm) δ = 9.4 (d, 3J = 5.0 Hz, 1H, Hpyrrole), 8.96 (d, 3J = 5.1 Hz, 1H, Hpyrrole), 8.83 (d, 3J = 5.0 Hz, 1H, Hpyrrole), 8.81–8.77 (m, 1H, Hpyrrole), 8.75 (d, 3J = 4.8 Hz, 1H, Hpyrrole), 8.61 (t, 3J = 4.7 Hz, 2H, Hpyrrole), 8.60 (d, 3J = 4.9 Hz, 1H, Hpyrrole), 8.57 (dd, 3J = 7.3, 5.0 Hz, 2H, Haromatic), 8.54–8.50 (m, 2H), 8.46 (d, 3J = 4.8 Hz, 1H, Hpyrrole), 8.44–8.27 (m, 1H), 8.25 (d, 3J = 5.1 Hz, 1H, Hpyrrole), 8.23–8.20 (m, 1H), 8.11–8.03 (m, 2H), 8.03–7.92 (m, 4H), 7.91–7.85 (m, 1H), 7.84–7.79 (m, 5H), 7.78–7.69 (m, 10H), 7.68–7.63 (m, 1H), 7.63–7.49 (m, 6H), 7.49–7.41 (m, 2H), 7.41–7.32 (m, 1H), 7.32–7.25 (m, 1H), 7.25–7.01 (m, 2H), 6.59 (tt, J = 7.6, 1.2 Hz, 1H, Haromatic), 4.83–4.69 (m, 1H), 4.24–4.15 (m, 1H). Impurities: 10.84 (THF impurity), 5.33 (THF impurity), 3.25 (THF impurity), 2.45 (THF impurity), 1.93, 1.29 (H grease), 0.92–0.83 (H grease), 0.11 (silicon grease).
DOI: 10.14272/yijxpkhlvvhssi-olrukzaisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C88H54N8.2Pd/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, THF-d8, ppm) δ = 144.7 (Cq), 143.9 (Cq), 143.0 (Cq), 142.9 (Cq), 142.8 (Cq), 142.6 (Cq), 142.5 (Cq), 142.5 (Cq), 142.4 (Cq), 142.4 (Cq), 142.3 (Cq), 142.1 (Cq), 139.7 (Cq), 137.0 (Cq), 135.4 (+, CH), 135.1 (+, CH), 134.9 (+, CH), 133.0 (Cq), 132.9 (Cq), 131.7 (+, CH), 131.6 (+, CH), 131.4 (+, CH), 131.2 (+, CH), 131.2 (+, CH), 130.9 (+, CH), 130.7 (+, CH), 129.1 (+, CH), 128.8 (+, CH), 128.8 (+, CH), 128.7 (+, CH), 128.4 (+, CH), 128.2 (+, CH), 128.1 (+, CH), 127.8 (+, CH), 127.6 (+, CH), 127.5 (+, CH), 127.1 (+, CH), 126.1 (+, CH), 124.9 (+, CH), 123.3 (Cq), 122.7 (Cq), 122.5 (Cq), 122.3 (Cq), 121.9 (Cq), 121.0 (Cq). Missing signals (43C) due to signal overlap and line broadening. 33.1, 30.8 (H grease), 30.5, 23.7, 14.6, 1.5 (silicon grease) ppm.
DOI: 10.14272/yijxpkhlvvhssi-olrukzaisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C88H54N8.2Pd/c1-8-24-55(25-9-1)80-65-41-44-69(90-65)83(58-30-14-4-15-31-58)73-49-52-77(94-73)87(78-53-50-74(95-78)84(59-32-16-5-17-33-59)70-45-42-66(80)91-70)63-39-23-22-38-62(63)64-54-79-85(60-34-18-6-19-35-60)75-47-46-71(92-75)81(56-26-10-2-11-27-56)67-40-43-68(89-67)82(57-28-12-3-13-29-57)72-48-51-76(93-72)86(88(64)96-79)61-36-20-7-21-37-61;;/h1-54H;;/q-4;2*+2/b80-65-,80-66-,81-67-,81-71-,82-68-,82-72-,83-69-,83-73-,84-70-,84-74-,85-75-,85-79-,86-76-,87-77-,87-78-,88-86-;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2946, 2927, 2900, 2146, 2040, 1983, 1919, 1016, 943, 860, 666, 647, 612, 517, 463, 418 cm–1.
DOI: 10.3886/e118981v1
title: Data and Code for: The Macroeconomic Effects of Income and Consumption Tax Changes

description: Code and Data for replicating "The Macroeconomic Effects of Income and Consumption Tax Changes" by Nguyen, Onnis and Rossi. AEJPol-2017-0241<br><br>Abstract: "This paper estimates the effects of exogenous changes in income and consumption taxes. The tax shocks are proxied with a narrative account of tax liability changes in the United Kingdom. Income tax cuts have large effects on GDP, private consumption and investment. The effects of consumption tax cuts are modest and not statistically significant on GDP and its components. Shifting the burden of taxation from income to consumption is expansionary. Consistent with conventional public finance theories, these results indicate that it is crucial to distinguish between direct and indirect taxation when studying the transmission mechanism of fiscal policy."
DOI: 10.5281/zenodo.3755473
title: The motivation for citizens' involvement in life sciences research is predicted by age and gender

description: Data for publication <em><strong>The motivation for citizens’ involvement in life sciences research is predicted by age and gender</strong></em>
DOI: 10.5281/zenodo.3755474
title: The motivation for citizens' involvement in life sciences research is predicted by age and gender

description: Data for publication <em><strong>The motivation for citizens’ involvement in life sciences research is predicted by age and gender</strong></em>
DOI: 10.14272/dysyypjzfgjymy-oobamipxsa-j/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C82H56N8O4.2ClH.2Mn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);2*1H;;/q-2;;;2*+3/p-4/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;;;

description: dataset for mass spectrometry (MS) HRMS (Mn2ClC82H54N8O4): calcd 1359.2712, found: 1359.2752, 1394.2406 – 34.9694 (M – Cl-).
DOI: 10.14272/dysyypjzfgjymy-oobamipxsa-j/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C82H56N8O4.2ClH.2Mn/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);2*1H;;/q-2;;;2*+3/p-4/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2919, 2850, 1713, 1460, 1441, 1375, 1366, 1340, 1269, 1203, 1176, 1098, 1071, 1009, 796, 754, 734, 714, 703, 664, 455, 384 cm–1.
DOI: 10.14272/ossdkdcboymdhq-vegfvyewsa-l.1
title: C82H54Cu2N8O4
title: InChI=1S/C82H56N8O4.2Cu/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;

description: This dataset contains experimental data from a sample (InChI=1S/C82H56N8O4.2Cu/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/ossdkdcboymdhq-vegfvyewsa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C82H56N8O4.2Cu/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;

description: dataset for mass spectrometry (MS) HRMS (Cu2C82H54N8O4): Calcd 1342.2863, Found 1342.2922, 1340.2903 (with an intensity of 0.79).
DOI: 10.14272/ossdkdcboymdhq-vegfvyewsa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C82H56N8O4.2Cu/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2949, 2917, 2849, 1715, 1604, 1458, 1439, 1344, 1264, 1204, 1174, 1154, 1096, 1068, 1027, 1014, 996, 790, 751, 728, 714, 700, 663, 647, 402 cm–1.
DOI: 10.14272/sgzvalpmxjpjgd-vegfvyewsa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C82H56N8O4.2Pd/c1-3-93-81(91)54-28-24-52(25-29-54)77-60-34-32-56(83-60)48-57-33-35-61(84-57)78(53-26-30-55(31-27-53)82(92)94-4-2)69-43-47-73(90-69)80(72-46-42-68(77)89-72)59-23-15-14-22-58(59)79-70-44-40-66(87-70)75(50-18-10-6-11-19-50)64-38-36-62(85-64)74(49-16-8-5-9-17-49)63-37-39-65(86-63)76(51-20-12-7-13-21-51)67-41-45-71(79)88-67;;/h5-48H,3-4H2,1-2H3,(H2-2,83,84,85,86,87,88,89,90,91,92);;/q-2;2*+2/p-2/b56-48-,57-48-,74-62-,74-63-,75-64-,75-66-,76-65-,76-67-,77-60-,77-68-,78-61-,78-69-,79-70-,79-71-,80-72-,80-73-;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.95 (3J = 4.9 Hz, 2H, Hpyrrole), 8.92–8.88 (m, 1H, Haromatic), 8.89 (3J = 4.8 Hz, 2H, Hpyrrole), 8.88–8.84 (m, 2H, Haromatic), 8.33 (3J = 4.8 Hz, 2H, Hpyrrole), 8.32–8.26 (m, 6H), 8.22 (dd, J = 7.8, 1.9 Hz, 2H, Haromatic), 8.19 (3J = 4.8 Hz, 2H, Hpyrrole), 8.04 (3J = 4.9 Hz, 2H, Hpyrrole), 8.02 (3J = 4.9 Hz, 2H, Hpyrrole), 7.97–7.92 (m, 1H), 7.69–7.61 (m, 6H), 7.60 – 7.51 (m, 7H), 7.51–7.46 (m, 3H), 7.06 (dd, J = 7.7, 1.8 Hz, 2H, Haromatic), 6.97–6.93 (m, 2H, Haromatic), 4.62 (qt, 3J = 6.9, 3.6 Hz, 4H, CH2), 1.61 (3J = 7.2 Hz, 6H, CH3). Impurities: Signals at 1.25 (H grease), 0.91–0.80 (H grease), 0.07 (silicon grease) ppm do not belong to the molecule.
DOI: 10.5281/zenodo.3755116
title: The Resolution of Keller's Conjecture - Computation Logs

description: Logs of the computations performed to settle Keller's conjecture on cube tilings. For every value of s∊{3,4,6} there are files: s?.cnf encoding the problem for that value of s as explained in the paper, with additional symmetry breaking clauses. s?.dnf which is a tautology of assignments that need to be verified by SAT solvers. Inside the Keller-logs.zip archive, for every value of s∊{3,4,6} you will find: A folder sym-s? containing all the verification logs of the symmetry breaking clauses added to the original encoding of the problem for that value of s as a SAT instance in order to obtain s?.cnf. A folder unsat-s? containing one log file for reach assignment in s?.dnf.
description: Joshua is supported by an NSF graduate research fellowship. Marijn and David are supported by NSF grant CCF-1813993.
DOI: 10.5281/zenodo.3755117
title: The Resolution of Keller's Conjecture - Computation Logs

description: Logs of the computations performed to settle Keller's conjecture on cube tilings. For every value of s∊{3,4,6} there are files: s?.cnf encoding the problem for that value of s as explained in the paper, with additional symmetry breaking clauses. s?.dnf which is a tautology of assignments that need to be verified by SAT solvers. Inside the Keller-logs.zip archive, for every value of s∊{3,4,6} you will find: A folder sym-s? containing all the verification logs of the symmetry breaking clauses added to the original encoding of the problem for that value of s as a SAT instance in order to obtain s?.cnf. A folder unsat-s? containing one log file for reach assignment in s?.dnf.
description: Joshua is supported by an NSF graduate research fellowship. Marijn and David are supported by NSF grant CCF-1813993.
DOI: 10.5281/zenodo.3755172
title: Mesozoic–Cenozoic thermochronology of the Tarim–Southern Tianshan system, NW China: Implications for hydrocarbon accumulation

description: data
DOI: 10.5281/zenodo.3755173
title: Mesozoic–Cenozoic thermochronology of the Tarim–Southern Tianshan system, NW China: Implications for hydrocarbon accumulation

description: data