cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ctvcmxwporviri-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H56N10/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12/h13-18,21-28,37-38H,19-20H2,1-12H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3985 (vw), 2960 (w), 1594 (w), 1575 (w), 1533 (vw), 1516 (w), 1458 (m), 1403 (w), 1362 (w), 1357 (w), 1325 (w), 1248 (vs), 1227 (w), 1206 (w), 1156 (w), 1098 (vw), 1054 (s), 1049 (s), 993 (w), 983 (vw), 979 (vw), 865 (vw), 829 (w), 819 (w), 795 (m), 781 (w), 767 (vs), 759 (vs), 741 (vw), 724 (m), 664 (vw), 655 (w), 556 (vw), 443 (w) cm–1.
DOI: 10.14272/ctvcmxwporviri-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H56N10/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12/h13-18,21-28,37-38H,19-20H2,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, ppm) δ = 7.56 (s, 2H), 7.46 (t, J = 7.8 Hz, 2H), 7.29 (d, J = 2.4 Hz, 4H), 6.90 (d, J = 7.7 Hz, 2H), 6.70 (d, J = 7.7 Hz, 2H), 6.11 (d, J = 2.4 Hz, 4H), 3.15 (s, 4H), 1.28 (s, 36H).
DOI: 10.14272/ctvcmxwporviri-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C42H56N10/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12/h13-18,21-28,37-38H,19-20H2,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.9 (4 C), 161.2 (2 C), 155.1 (2 C), 137.1 (2 C), 129.9 (4 C), 123.4 (2 C), 119.6 (2 C), 102.7 (4 C), 78.5 (2 C), 36.5 (2 C), 32.3 (4 C), 30.7 (12 C).
DOI: 10.14272/ctvcmxwporviri-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12/h13-18,21-28,37-38H,19-20H2,1-12H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI+, MeOH): m/z (%) (found): 701.47650 (100), 702.47913 (48.0), 703.48285 (9.6) [M+H]+, (calc.): 701.4762183 (100) [C42H57N10]+, 702.4795732 (45.4) [C4113CH57N10]+, 703.4829280 (10.0) [C4013C2H57N10]+.
DOI: 10.14272/qplrannyixrxhq-uhfffaoysa-l
title: C42H56Br2Cu2N10
title: InChI=1S/C42H56N10.2BrH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: This dataset contains experimental data from a sample (InChI=1S/C42H56N10.2BrH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2). The datasets from the following experiments are available: high-resolution electrospray ionisation mass spectrometry (HRESIMS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) single crystal X-ray diffraction (single-crystal X-ray diffraction) X-ray diffraction (XRD)
DOI: 10.14272/qplrannyixrxhq-uhfffaoysa-l/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10.2BrH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) MS (HR-ESI, MeOH): m/z (%) = (found) 905.2460 (50.3), 906.2489 (25.0), 907.2445 (100), 908.24708 (47.7), 909.2435 (65.2), 910.2455 (28.5), 911.24350 (16.5), 912.24455 (5.9) [M-Br]+; (calc.): 905.2459 (100) [C42H56N1063Cu279Br]+, 906.2493 (45.4) [C4213CH56N1063Cu279Br]+, 907.2439 (97.3) [C42H56N1063Cu281Br]+, 908.2472 (44.2) [C4213CH56N1063Cu281Br]+, 909.2421 (86.8) [C42H56N1063Cu65Cu81Br]+, 910.2454(39.4) [C4113CH56N1063Cu65Cu81Br]+, 911.24036 (19.4) [C42H56N1065Cu281Br]+,912.2436 (8.8) [C4113CH56N1065Cu281Br]+.[M-Br]+:molecule with only one bromido ligand
DOI: 10.14272/qplrannyixrxhq-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H56N10.2BrH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3108 (w), 2962 (w), 2861 (w), 1601 (w), 1570 (w), 1516 (w), 1481 (w), 1460 (m), 1436 (w), 1364 (w), 1346 (w), 1236 (s), 1166 (w), 1156 (w), 1059 (m), 1006 (w), 964 (w), 844 (m), 788 (m), 781 (vs), 774 (vs), 771 (vs), 728 (w), 663 (m) cm–1.
DOI: 10.14272/qplrannyixrxhq-uhfffaoysa-l/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C42H56N10.2BrH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/qplrannyixrxhq-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H56N10.2BrH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/hsmkdbcpzwefbc-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H56N10.2C2H3N.2CHF3O3S.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;2*(H,5,6,7);;/q;;;;;2*+1/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3120 (vw), 2966 (w), 2933 (vw), 2906 (vw), 2869 (vw), 1603 (w), 1575 (vw), 1520 (w), 1485 (vw), 1466 (w), 1454 (w), 1435 (vw), 1421 (vw), 1361 (w), 1274 (s), 1255 (vs), 1235 (vs), 1226 (s), 1207 (w), 1164 (m), 1152 (m), 1060 (w), 1029 (vs), 1017 (w), 967 (w), 844 (w), 825 (w), 788 (m), 778 (s), 770 (m), 757 (w), 731 (w), 725 (w), 665 (m), 637 (vs), 607 (vw), 574 (w), 517 (m), 497 (vw) cm–1.
DOI: 10.14272/hsmkdbcpzwefbc-uhfffaoysa-l/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10.2C2H3N.2CHF3O3S.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;2*(H,5,6,7);;/q;;;;;2*+1/p-2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) MS (HR-ESI, MeOH): m/z (%) = (found) 413.1637 (100), 413.66533 (46.9), 414.1635 (94.6), 414.6644 (42.2), 415.1635 (26.8) [M]2+; (calc.): 413.16352 (100) [C42H5663Cu2N10]2+, 413.665197 (45.4) [C4113CH5663Cu2N10]2+, 414.162616 (89.5) [C42H5663Cu65CuN10]2+, 414.664293 (40.5) [C4113CH5663Cu65CuN10]2+, 415.161712 (19.9) [C4113CH5665Cu2N10]2+.[M]2+: molecular without acetonitrile ligands and without anions
DOI: 10.14272/hsmkdbcpzwefbc-uhfffaoysa-l.1
title: C48H62Cu2F6N12O6S2
title: InChI=1S/C42H56N10.2C2H3N.2CHF3O3S.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;2*(H,5,6,7);;/q;;;;;2*+1/p-2

description: This dataset contains experimental data from a sample (InChI=1S/C42H56N10.2C2H3N.2CHF3O3S.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;2*(H,5,6,7);;/q;;;;;2*+1/p-2). The datasets from the following experiments are available: high-resolution electrospray ionisation mass spectrometry (HRESIMS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) single crystal X-ray diffraction (single-crystal X-ray diffraction) X-ray diffraction (XRD)
DOI: 10.14272/hsmkdbcpzwefbc-uhfffaoysa-l/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C42H56N10.2C2H3N.2CHF3O3S.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;2*(H,5,6,7);;/q;;;;;2*+1/p-2

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/hsmkdbcpzwefbc-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H56N10.2C2H3N.2CHF3O3S.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;2*2-1(3,4)8(5,6)7;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;2*(H,5,6,7);;/q;;;;;2*+1/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/qwmdzbntaovptn-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10.2Cu.2O/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;;

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HR-MS (ESI+, MeOH) m/z (%) = [MSbF6]+; (found) 1093.2132 (3.6) [C42H56N1063Cu2O2121SbF6]+, 1094.2134 (8.8) [13C12C41H56N1063Cu2O2121SbF6]+, 1095.2134 (15.3) [C42H56N1063Cu65CuO2121SbF6]+, 1096.2136 (12.7) [13C12C41H56N1063Cu65CuO2121SbF6]+, 1097.2136 (8.0) [C42H56N1063Cu65CuO2123SbF6]+, 1098.2146 (3.1) [13C12C41H56N1065Cu2O2121SbF6]+, 1099.2179 (1.9) [C42H56N1065Cu2O2123SbF6]+; (calc.): 1093.212 (100) [C42H56N1063Cu2O2121SbF6]+, 1094.215 (45.4) [13C12C41H56N1063Cu2O2121SbF6]+, 1095.210 (89.2) [C42H56N1063Cu65CuO2121SbF6]+, 1096.21 (40.5) [13C12C41H56N1063Cu65CuO2121SbF6]+, 1097.21 (66.73) [C42H56N1063Cu65CuO2123SbF6]+, 1098.214 (30.3) [13C12C41H56N1065Cu2O2121SbF6]+, 1099.208 (14.9) [C42H56N1065Cu2O2123SbF6]+.[M]2+; found: 429.1589 (3.6) [C42H56N1063Cu2O2]2+, 429.6605 (1.8) [13C12C41H56N1063Cu2O2]2+, 430.1585 (1.6) [C42H56N1063Cu65CuO2]2+, 430.6597 (1.2) [13C12C41H56N1063Cu65CuO2]2+, 431.1598 (1.2) [C42H56N1065Cu2O2]2+, 431.66098 (0.5) [13C12C4H56N1065Cu2O2]2[AH2] +; (calc.): 429.1584 (100) [C42H56N1063Cu2O2]2+,429.6601 (45.4) [13C12C41H56N1063Cu2O2]2+, 430.1575 (89.2) [C42H56N1063Cu65CuO2]2+, 430.6592 (40.5) [13C12C41H56N1063Cu65CuO2]2+, 431.1566 (19.9) [C42H56N1065Cu2O2]2+, 431.6583 (9.04) [13C12C4H56N1065Cu2O2]2[AH3] +. [MSbF6]+: molecule with one anion[M]2+: molecule without anions
DOI: 10.14272/qwmdzbntaovptn-uhfffaoysa-n
title: C42H56Cu2N10O2
title: InChI=1S/C42H56N10.2Cu.2O/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;;

description: This dataset contains experimental data from a sample (InChI=1S/C42H56N10.2Cu.2O/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;;). The datasets from the following experiments are available: high-resolution electrospray ionisation mass spectrometry (HRESIMS) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/qwmdzbntaovptn-uhfffaoysa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H56N10.2Cu.2O/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;;

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/pvjikxgccgudbl-uhfffaoysa-l/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10.2Cu.2HI/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;2*1H/q;2*+1;;/p-2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) MS (HR-ESI, MeOH): m/z (%) = (found) 953.23340 (100), 954.23602 (52.3), 955.23181 (99.0), 956.23307 (44.7), 957.23126 (28.8), 958.23236 (9.4), 959.23474 (1.7) [M-I]+; (calc.): 953.2320613 (100) [C42H56N1063Cu2I]+, 954.2354162 (45.4) [C4113CH56N1063Cu2I]+, 955.2302533 (89.2) [C42H56N1063Cu65CuI]+, 956.2336082 (40.5) [C4113CH56N1063Cu65CuI]+, 957.2284453 (19.9) [C42H56N1065Cu2I]+, 958.2318002 (9.0) [C4113CH56N1065Cu2I]+, 959.2353 (4) [C4013C2H56N1065Cu2I]+.[M-I]+: molecule with only one iodido ligand
DOI: 10.14272/pvjikxgccgudbl-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H56N10.2Cu.2HI/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;2*1H/q;2*+1;;/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3111 (w), 2958 (w), 2927 (w), 2860 (w), 1600 (w), 1570 (w), 1522 (m), 1516 (m), 1482 (w), 1458 (s), 1434 (w), 1419 (w), 1364 (w), 1345 (w), 1330 (w), 1236 (s), 1207 (w), 1166 (w), 1156 (w), 1061 (m), 1012 (w), 1006 (w), 1002 (w), 963 (w), 844 (m), 825 (w), 815 (w), 800 (w), 781 (vs), 770 (vs), 747 (w), 728 (m), 667 (w), 662 (s), 640 (w), 605 (w), 582 (w), 554 (w), 496 (w), 490 (w), 451 (w), 441 (w), 438 (w), 427 (w), 397 (w), 374 (w), 359 (w), 354 (m), 348 (s), 344 (m), 339 (w), 332 (w), 324 (w), 317 (w), 314 (w), 311 (w), 307 (w), 304 (w), 302 (w), 297 (m), 288 (m), 285 (w), 282 (m), 278 (w), 274 (w), 271 (w), 266 (m), 261 (w), 255 (s) cm–1.
DOI: 10.14272/pvjikxgccgudbl-uhfffaoysa-l.1
title: C42H56Cu2I2N10
title: InChI=1S/C42H56N10.2Cu.2HI/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;2*1H/q;2*+1;;/p-2

description: This dataset contains experimental data from a sample (InChI=1S/C42H56N10.2Cu.2HI/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;2*1H/q;2*+1;;/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation mass spectrometry (HRESIMS) single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/pvjikxgccgudbl-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H56N10.2Cu.2HI/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;;;2*1H/q;2*+1;;/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/uouoygyfrarqhb-uhfffaoysa-l/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10.2ClH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI+, MeOH): m/z (%) (found): 861.29799 (78.1), 862.30118 (36.3) 863.29626 (100) 864.29889 (44.7), 865.29382 (36.3), 866.29646 (15.3), 867.228844 (3.1) [M-Cl]+; (calc.): 861.296441 (100) [C42H5635Cl63Cu2N10]+, 862.299796 (45.4) [C4113CH5635Cl63Cu2N10]+, 863.294633 (89.2) [C42H5635Cl63Cu65CuN10]+, 863.297988 (40.5) [C4113CH5635Cl63Cu65CuN10]+, 865.291683 (28.6) [C42H5637Cl63Cu65CuN10]+, 866.295038 (13.0) [C4113CH5637Cl63Cu65CuN10]+, 867.289875 (6.4) [C42H5637Cl65Cu2N10]+. [M-Cl]+: molecule with only one chlorido ligand
DOI: 10.14272/uouoygyfrarqhb-uhfffaoysa-l/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H56N10.2ClH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3131 (vw), 3110 (w), 2963 (m), 2928 (w), 2904 (w), 2864 (w), 1601 (w), 1571 (w), 1518 (m), 1482 (w), 1461 (s), 1417 (w), 1364 (w), 1346 (w), 1286 (vw), 1236 (s), 1216 (w), 1168 (w), 1156 (w), 1134 (w), 1059 (m), 1036 (w), 1013 (w), 1007 (w), 995 (w), 978 (w), 965 (w), 844 (w), 826 (w), 773 (vs), 748 (w), 738 (vw), 728 (w), 663 (s), 642 (w), 606 (w), 584 (w), 505 (w), 495 (w), 466 (w), 440 (w), 428 (w), 406 (w), 401 (w) cm–1.
DOI: 10.14272/uouoygyfrarqhb-uhfffaoysa-l.1
title: C42H56Cl2Cu2N10
title: InChI=1S/C42H56N10.2ClH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: This dataset contains experimental data from a sample (InChI=1S/C42H56N10.2ClH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) high-resolution electrospray ionisation mass spectrometry (HRESIMS) single crystal X-ray diffraction (single-crystal X-ray diffraction) X-ray diffraction (XRD)
DOI: 10.14272/uouoygyfrarqhb-uhfffaoysa-l/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C42H56N10.2ClH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/uouoygyfrarqhb-uhfffaoysa-l/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H56N10.2ClH.2Cu/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;;;;/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H;;/q;;;2*+1/p-2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/ljklvvbutbzimr-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C42H56N10.2C2H3N.2Cu.2F6P/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;;;2*1-7(2,3,4,5)6/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;;;;/q;;;;;2*-1

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) MS (HR-ESI, MeOH): m/z (%) = (found) 413.1632 (100), 413.6650 (50.5), 414.1627 (98.9), 414.6640 (4.7) 415.1628 (28.7) [M]2+; (calc.) 413.16352 (100) [C42H5663Cu2N10]2+, 413.665197 (45.4) [C4113CH5663Cu2N10]2+, 414.162616 (89.5) [C42H5663Cu65CuN10]2+, 414.664293 (40.5) [C4113CH5663Cu65CuN10]2+, 415.161712 (19.9) [C4113CH5665Cu2N10]2+.[M]2+: molecule without anions
DOI: 10.14272/ljklvvbutbzimr-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C42H56N10.2C2H3N.2Cu.2F6P/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;;;2*1-7(2,3,4,5)6/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;;;;/q;;;;;2*-1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2968 (s), 1603 (s), 1575 (s), 1522 (s), 1485 (m), 1463 (s), 1430 (s), 1364 (s), 1335 (m), 1294 (m), 1272 (s), 1242 (s), 1237 (s), 1209 (s), 1199 (m), 1172 (s), 1161 (m), 1099 (m), 1077 (s), 1067 (s), 1033 (m), 1011 (s), 968 (s), 879 (s), 831 (vs), 826 (vs), 783 (vs), 778 (vs), 765 (s), 749 (s), 733 (vs), 705 (s), 667 (s), 664 (s), 641 (m), 605 (m), 556 (vs), 499 (s), 432 (s), 395 (s), 349 (s), 282 (s) cm–1.
DOI: 10.14272/ljklvvbutbzimr-uhfffaoysa-n/chmo0000158
title: powder X-ray diffraction (PXD) ()
title: InChI=1S/C42H56N10.2C2H3N.2Cu.2F6P/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;;;2*1-7(2,3,4,5)6/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;;;;/q;;;;;2*-1

description: dataset for powder X-ray diffraction (PXD)
DOI: 10.14272/ljklvvbutbzimr-uhfffaoysa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C42H56N10.2C2H3N.2Cu.2F6P/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12;2*1-2-3;;;2*1-7(2,3,4,5)6/h13-18,21-28,37-38H,19-20H2,1-12H3;2*1H3;;;;/q;;;;;2*-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)