cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H-NMR (400 MHz, DMSO-d6) δ [ppm] = 8.65 (d, 3JHH = 4.1 Hz, 1H, H5), 7.71 (tt, 3JHH = 7.7 Hz, 4JHH = 2.0 Hz, 1H, H3), 7.31–7.27 (m, 1H, H4), 7.04 (d, 3JHH = 1.2 Hz, 1H, H2), 7.02 (d, 4JHH = 0.8 Hz, 2H, H9), 6.91 (d, 4JHH = 8.2 Hz, 4H, H7), 2.22 (s, 12H, H10). Impurities: 5% THF, 2% phosphine oxide of the compound according to the 31P-NMR.
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qrdglfdbjfmahp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (bis(3,5-dimethylphenyl)-pyridin-2-ylphosphane)
title: InChI=1S/C21H22NP/c1-15-9-16(2)12-19(11-15)23(21-7-5-6-8-22-21)20-13-17(3)10-18(4)14-20/h5-14H,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm-1] = 2916 (w), 2855 (w), 1735 (vw), 1598 (w), 1570 (m), 1446 (m), 1418 (m), 1376 (w), 1272 (vw), 1149 (w), 1125 (w), 1043 (w), 986 (w), 846 (m), 764 (w), 744 (w), 692 (m), 619 (vw), 576 (vw), 553 (w), 523 (w), 498 (w), 451 (vw), 429 (w).
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C) m/z [%] = 338/337/336 (25/100/70) [M]+. – HRMS (C20H20NO2P) calcd: 337.1232; found: 337.1231.
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm-1] = 2956 (w), 2836 (w), 1591 (m), 1567 (m), 1495 (m), 1459 (m), 1401 (w), 1285 (m), 1244 (m), 1174 (m), 1095 (m), 1031 (m), 1016 (m), 820 (m), 796 (m), 742 (w), 636 (w), 558 (w), 527 (m), 499 (m), 447 (w), 430 (m), 386 (w).
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6) δ [ppm] = 163.5 (d, 1JCP = 4.6 Hz, 1C, Cq1), 160.0 (s, 2C, C10), 149.8 (d, 3JCP = 12.1 Hz, 1C, C5), 146.6 (d, 3JCP = 3.2 Hz, 1C, Cq3), 135.4 (d, 2JCP = 21.5 Hz, 4C, C8), 127.8 (d, 2JCP = 19.1 Hz, 1C, C2), 127.1 (d, 1JCP = 8.0 Hz, 2C, Cq7), 123.2 (s, 1C, C4), 114.4 (d, 3JCP = 8.0 Hz, 4C, C9), 55.1 (s, 2C, C11), 20.6 (s, 1C, C6). Impurities: 3% phosphine oxide of the compound according to the 31P-NMR.
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6) δ [ppm] = 8.48 (d, 3JHH = 4.9 Hz, 1H, H5), 7.27–7.22 (m, 4H, H8), 7.11 (d, 3JHH = 5.7 Hz, 1H, H4), 6.99-9.95 (m, 4H, H9), 6.88 (bs, 1H, H2), 3.76 (s, 6H, H11), 2.21 (s, 3H, H6). Impurities: 3% phosphine oxide of the compound according to the 31P-NMR.
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, DMSO-d6) δ [ppm] = −8.48 (s, 1P). Impurities: 3% phosphine oxide of the compound.
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mnwshptvnbqjfn-uhfffaoysa-n.1
title: C20H20NO2P
title: InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C20H20NO2P/c1-15-12-13-21-20(14-15)24(18-8-4-16(22-2)5-9-18)19-10-6-17(23-3)7-11-19/h4-14H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--1H correlation spectroscopy (1H-1H COSY) infrared absorption spectroscopy (IR) mass spectrometry (MS) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1317 (5) [M+Cu]+, 1255 (3) [M+H]+, 1227 (10) [M-I]+, 1074 (16) [Cu3I2P2]+, 1001 (14) [Cu3I2LP]+, 928 (25) [Cu3I2L2]+, 884 (100) [Cu2IP2]+, 811 (67) [Cu2ILP]+.
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm–1] = 1584 (w), 1493 (m), 1393 (w), 1300 (vw), 1221 (m), 1159 (m), 1124 (w), 1093 (w), 1007 (w), 903 (vw), 825 (m), 812 (m), 860 (w), 748 (m), 635 (w), 590 (vw), 516 (m), 461 (m), 433 (m), 407 (w).
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F-NMR (376 MHz, DMSO-d6) δ [ppm] = −110.39 (s, 6F).
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P-NMR (162 MHz, DMSO-d6) δ [ppm] = −13.35 (bs, 2P, PP), −46.39 (bs, 1P, PL). Impurities: 1% phosphine oxide of the ligands, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6) δ [ppm] = 164.5 (s), 162.0 (s), 156.6 (bs), 156.1 (bs), 151.0 (bs), 149.3 (d, J = 2.1 Hz), 144.5 (d, J = 34.9 Hz), 137.9 (bs), 136.0 (dd, J = 15.6 Hz, J = 8.5 Hz), 128.9 (dd, J = 29.3 Hz, J = 2.8 Hz), 125.3 (bs), 124.2 (d, J = 23.1 Hz), 115.9 (dd, J = 21.2 Hz, J = 9.6 Hz), 111.2 (d, J = 7.3 Hz), resonances could not be assigned due to low resolution even at 8192 ns (35C). Impurities: 1% THF, 2% H-grease, 1% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6) δ [ppm] = 8.57 (bs, 1H, HL(Pyr)), 7.99 (bs, 2H, HL(Furyl)), 7.95 (t, 3JHH = 7.7 Hz, 1H, HL(Pyr)), 7.65 (bs, 1H, HL(Pyr)), 7.54–7.44 (m, 14H, HL, HP), 7.25 (t, 3JHH = 8.8 Hz, 12H, HP), 6.88 (bs, 1H, HL(Pyr)), 6.53 (bs, 2H, HL(Furyl)). Impurities: 1% THF, 2% H-grease, 1% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/hlzbtzrapqtzel-uhfffaoysa-l.1
title: C49H34Cu2F6I2NO2P3
title: InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C18H12F3P.C13H10NO2P.2Cu.2HI/c2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-12H;1-10H;;;2*1H/q;;;2*+1;;/p-2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6) δ [ppm] = 149.0 (bs), 133.6 (d, J = 14.2 Hz), 133.0 (d, J = 28.0 Hz), 129.9 (s), 128.6 (d, J = 8.1 Hz), 111.2 (d, J = 7.7 Hz), 20.7 (s, 1C, CL(Me)), resonances could not be assigned due to low resolution even at 8192 ns (43C). Impurities: 4% THF, 2% H-grease, 3% unknown, 3% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P-NMR (162 MHz, DMSO-d6) δ [ppm] = −7.65 (bs, 2P, PP), −49.43 (bs, 1P, PL). Impurities: 3% phosphine oxide of the ligands, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l.1
title: C50H42Cu2I2NO2P3
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) X-ray diffraction (XRD)
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1223 (1) [M+Cu]+, 961 (11) [Cu3I2LP]+.
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6) δ [ppm] = 8.45 (bs, 1H, HL(Pyr)), 7.95 (s, 2H, HL(Furyl)), 7.46–7.34 (m, 32H, HP, HL(Furyl)), 7.21 (bs, 1H, HL(Pyr)), 6.98 (bs, 1H, HL(Pyr)), 6.53 (s, 2H, HL(Furyl)), 2.25 (s, 3H, HL(Me)). Impurities: 4% THF, 2% H-grease, 3% unknown, 3% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/brkuhvsvfneqla-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/2C18H15P.C14H12NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-6-7-15-12(10-11)18(13-4-2-8-16-13)14-5-3-9-17-14;;;;/h2*1-15H;2-10H,1H3;;;2*1H/q;;;2*+1;;/p-2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm–1] = 3049 (vw), 1598 (vw), 1479 (vw), 1434 (w), 1153 (vw), 1116 (vw), 1093 (vw), 1027 (vw), 1007 (vw), 902 (vw), 882 (vw), 824 (vw), 742 (w), 693 (w), 593 (vw), 552 (vw), 510 (w), 490 (w), 458 (w), 439 (vw), 386 (vw).
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P-NMR (162 MHz, DMSO-d6) δ [ppm] = −9.81 (bs, 2P, PP), −47.56 (bs, 1P, PL). Impurities: 1% phosphine oxide of the ligands, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm–1] = 3046 (vw), 1580 (vw), 1478 (w), 1452 (vw), 1433 (w), 1211 (vw), 1155 (w), 1115 (w), 1093 (w), 1027 (vw), 1007 (w), 903 (w), 882 (vw), 742 (m), 692 (m), 593 (w), 518 (m), 505 (m), 466 (w).
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1209 (11) [M+Cu]+, 1147 (3) [M+H]+, 1019 (20) [M-I]+, 966 (6) [Cu3I2P2]+, 947 (11) [Cu3I2LP]+, 928 (25) [Cu3I2L2]+, 776 (100) [Cu2IP2]+, 757 (66) [Cu2ILP]+, 704 (12) [Cu3I2P2]+, 685 (53) [Cu3I2L]+.
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l.1
title: C49H40Cu2I2NO2P3
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: This dataset contains experimental data from a sample (InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6) δ [ppm] = 8.58 (bs, 1H, HL(Pyr)), 7.97 (d, 3JHH = 0.8 Hz, 2H, HL(Furyl)), 7.92 (t, 3JHH = 7.1 Hz, 1H, HL(Pyr)), 7.64 (bs, 1H, HL(Pyr)), 7.51–7.35 (m, 32H, HP, HL(Furyl)), 6.88 (bs, 1H, HL(Pyr)), 6.50 (s, 2H, HL(Furyl)). Impurities: 2% THF, 2% unknown, 1% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/vizkkymougqekz-uhfffaoysa-l/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/2C18H15P.C13H10NO2P.2Cu.2HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-14-11(5-1)17(12-6-3-9-15-12)13-7-4-10-16-13;;;;/h2*1-15H;1-10H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6) δ [ppm] = 156.5 (d, J = 55.2 Hz), 150.9 (bs), 149.2 (d, J = 1.4 Hz), 144.7 (d, J = 32.6 Hz), 137.7 (bs), 133.7 (d, J = 14.0 Hz), 133.0 (d, J = 28.7 Hz), 129.9 (s), 128.5 (d, J = 8.7 Hz), 125.0 (bs), 124.4 (d, J = 18.9 Hz), 111.1 (d, J = 7.6 Hz), resonances could not be assigned due to low resolution even at 8192 ns (37C). Impurities: 2% THF, 2% unknown, 1% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/abfcofnzmmjkmp-uhfffaoysa-l/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24NP.2C18H15P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h6-14H,1-5H3;2*1-15H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6) δ [ppm] = 137.5 (d, J = 6.5 Hz), 133.6 (d, J = 14.0 Hz), 133.0 (d, J = 28.5 Hz), 131.5 (s), 131.0 (bs), 129.9 (s), 128.5 (d, J = 8.2 Hz), 20.9 (s, 4C, CL(Me)), 20.6 (s, 1C, CL(Me)), resonances could not be assigned due to low resolution even at 8192 ns (46C). Impurities: 1% THF, 2% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/abfcofnzmmjkmp-uhfffaoysa-l/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24NP.2C18H15P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h6-14H,1-5H3;2*1-15H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6) δ [ppm] = 7.45 – 7.32 (m, 37H, HP, HL), 7.00 (bs, 2H, HL), 2.28 (bs, 3H, HL(Me)), 2.08 (bs, 12H, HL(Me)). Impurities: 1% THF, 2% phosphine oxide of the ligands according to the 31P-NMR, note that the complex was not completely dissolved in the deuterated solvent.
DOI: 10.14272/abfcofnzmmjkmp-uhfffaoysa-l/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H24NP.2C18H15P.2Cu.2HI/c1-15-6-7-23-22(14-15)24(20-10-16(2)8-17(3)11-20)21-12-18(4)9-19(5)13-21;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h6-14H,1-5H3;2*1-15H;;;2*1H/q;;;2*+1;;/p-2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR) 𝜈̃ [cm–1] = 3050 (vw), 1586 (vw), 1479 (vw), 1434 (w), 1183 (vw), 1126 (vw), 1094 (w), 1027 (vw), 997 (vw), 846 (vw), 742 (w), 691 (w), 661 (vw), 519 (w), 444 (w).