cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/kefpvmxshbfaek-ztrvsjdysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)33-9-5-29(6-10-33)43-35-13-17-39(51-35)45(31-21-25-49-26-22-31)41-19-15-37(53-41)44(30-7-11-34(12-8-30)48(56)58-4-2)38-16-20-42(54-38)46(32-23-27-50-28-24-32)40-18-14-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 761 (70) [M + H]+, 760 (60) [M]+, 133 (100). HRMS (C48H37O4N6): calcd 761.2876, found 761.2876.
DOI: 10.14272/kefpvmxshbfaek-ztrvsjdysa-n.1
title: Diethyl 4,4'-(10,20-bis(pyridin-4-yl)porphyrin-5,15-diyl)di-benzoate
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)33-9-5-29(6-10-33)43-35-13-17-39(51-35)45(31-21-25-49-26-22-31)41-19-15-37(53-41)44(30-7-11-34(12-8-30)48(56)58-4-2)38-16-20-42(54-38)46(32-23-27-50-28-24-32)40-18-14-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: This dataset contains experimental data from a sample (InChI=1S/C48H36N6O4/c1-3-57-47(55)33-9-5-29(6-10-33)43-35-13-17-39(51-35)45(31-21-25-49-26-22-31)41-19-15-37(53-41)44(30-7-11-34(12-8-30)48(56)58-4-2)38-16-20-42(54-38)46(32-23-27-50-28-24-32)40-18-14-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-). 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/kefpvmxshbfaek-ztrvsjdysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)33-9-5-29(6-10-33)43-35-13-17-39(51-35)45(31-21-25-49-26-22-31)41-19-15-37(53-41)44(30-7-11-34(12-8-30)48(56)58-4-2)38-16-20-42(54-38)46(32-23-27-50-28-24-32)40-18-14-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH3), 61.6 (–, 2 × CH2), 117.6 (Cq), 119.9 (Cq), 128.2 (+, CH), 129.5 (+, CH), 130.4 (Cq), 134.6 (+, CH), 146.4 (Cq), 148.5 (+, CH), 150.1 (Cq), 166.8 (Cq, 2 × COO). Distribution of remaining carbon signals (33C) on listed signals not clear. Impurities: spectrum contains signal of grease (29.9 ppm) and n-hexane (14.3 ppm, 22.8 ppm and 32.1 ppm).
DOI: 10.6084/m9.figshare.5682067
title: water_vs_HFCS_consumption.csv

description: data for consumption of water and HFCS
DOI: 10.6084/m9.figshare.5682067.v1
title: water_vs_HFCS_consumption.csv

description: data for consumption of water and HFCS
DOI: 10.14272/mcmnqfpxuxkkkx-ztrvsjdysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)31-13-9-29(10-14-31)43-35-17-21-39(51-35)45(33-7-5-25-49-27-33)41-23-19-37(53-41)44(30-11-15-32(16-12-30)48(56)58-4-2)38-20-24-42(54-38)46(34-8-6-26-50-28-34)40-22-18-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 15.4 (+, 2 × CH3), 62.3 (–, 2 × CH2), 117.4 (Cq), 120.6 (Cq), 123.0 (+, CH), 128.9 (+, CH), 131.1 (Cq), 135.4 (+, CH), 138.7 (Cq), 141.8 (+, CH), 147.3 (Cq), 150.2 (+, CH), 154.5 (+, CH), 167.6 (Cq, 2 × COO). Distribution of remaining carbons (31C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/mcmnqfpxuxkkkx-ztrvsjdysa-n.1
title: Diethyl 4,4'-(10,20-bis(pyridin-3-yl)porphyrin-5,15-diyl)di-benzoate
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)31-13-9-29(10-14-31)43-35-17-21-39(51-35)45(33-7-5-25-49-27-33)41-23-19-37(53-41)44(30-11-15-32(16-12-30)48(56)58-4-2)38-20-24-42(54-38)46(34-8-6-26-50-28-34)40-22-18-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: This dataset contains experimental data from a sample (InChI=1S/C48H36N6O4/c1-3-57-47(55)31-13-9-29(10-14-31)43-35-17-21-39(51-35)45(33-7-5-25-49-27-33)41-23-19-37(53-41)44(30-11-15-32(16-12-30)48(56)58-4-2)38-20-24-42(54-38)46(34-8-6-26-50-28-34)40-22-18-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-). 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/mcmnqfpxuxkkkx-ztrvsjdysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)31-13-9-29(10-14-31)43-35-17-21-39(51-35)45(33-7-5-25-49-27-33)41-23-19-37(53-41)44(30-11-15-32(16-12-30)48(56)58-4-2)38-20-24-42(54-38)46(34-8-6-26-50-28-34)40-22-18-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 761 (82) [M + H]+, 760 (48) [M]+, 663 (100), 647 (60).HRMS (C48H37O4N6): calc. 761.2876, found 761.2875.
DOI: 10.14272/mcmnqfpxuxkkkx-ztrvsjdysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)31-13-9-29(10-14-31)43-35-17-21-39(51-35)45(33-7-5-25-49-27-33)41-23-19-37(53-41)44(30-11-15-32(16-12-30)48(56)58-4-2)38-20-24-42(54-38)46(34-8-6-26-50-28-34)40-22-18-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.82 (bs, 2H, 2 × NH), 1.56 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.59 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.77 (dd, J = 7.7, 4.9 Hz, 2H, 2 × CHPyridin), 8.31 (d, 3J = 7.5 Hz, 4H, 4 × o‑CHAr), 8.47 (d, 3J = 7.9 Hz, 4H, 2 × m‑CHAr), 8.50–8.59 (m, 2H, 2 × CHPyridin), 8.83 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 8.87 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.07 (dd, J = 5.0, 1.6 Hz, 2H, 2 × CHPyridin), 9.46 (d, J = 1.4 Hz, 2H, 2 × CHPyridin). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm), cyclohexane (1.43 ppm) and water (1.60 ppm).
DOI: 10.14272/mcmnqfpxuxkkkx-ztrvsjdysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)31-13-9-29(10-14-31)43-35-17-21-39(51-35)45(33-7-5-25-49-27-33)41-23-19-37(53-41)44(30-11-15-32(16-12-30)48(56)58-4-2)38-20-24-42(54-38)46(34-8-6-26-50-28-34)40-22-18-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3316 (vw), 2920 (w), 2851 (w), 1710 (m), 1605 (w), 1560 (w), 1467 (w), 1401 (w), 1365 (w), 1305 (vw), 1268 (m), 1179 (w), 1098 (w), 1022 (w), 981 (w), 964 (w), 864 (w), 849 (vw), 802 (w), 789 (w), 761 (w), 730 (w), 712 (m), 619 (w), 524 (vw), 454 (vw), 405 (vw) cm–1.
DOI: 10.14272/djcdfxzbruegei-vrdudmdpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C46H34N8O4/c1-3-57-45(55)29-9-5-27(6-10-29)41-33-13-17-37(51-33)43(31-21-47-25-48-22-31)39-19-15-35(53-39)42(28-7-11-30(12-8-28)46(56)58-4-2)36-16-20-40(54-36)44(32-23-49-26-50-24-32)38-18-14-34(41)52-38/h5-26,51,54H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH3), 61.6 (–, 2 × CH2), 112.7 (Cq), 120.5 (Cq), 128.2 (+, CH), 130.6 (Cq), 134.7 (+, CH), 136.1 (Cq), 146.1 (Cq), 158.3 (+, CH), 159.7 (+, CH), 166.8 (Cq, 2 × COO). Distribution of remaining carbons (31C) on listed signals not clear.
DOI: 10.14272/djcdfxzbruegei-vrdudmdpsa-n.1
title: Diethyl 4,4'-(10,20-bis(pyrimidin-5-yl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C46H34N8O4/c1-3-57-45(55)29-9-5-27(6-10-29)41-33-13-17-37(51-33)43(31-21-47-25-48-22-31)39-19-15-35(53-39)42(28-7-11-30(12-8-28)46(56)58-4-2)36-16-20-40(54-36)44(32-23-49-26-50-24-32)38-18-14-34(41)52-38/h5-26,51,54H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: This dataset contains experimental data from a sample (InChI=1S/C46H34N8O4/c1-3-57-45(55)29-9-5-27(6-10-29)41-33-13-17-37(51-33)43(31-21-47-25-48-22-31)39-19-15-35(53-39)42(28-7-11-30(12-8-28)46(56)58-4-2)36-16-20-40(54-36)44(32-23-49-26-50-24-32)38-18-14-34(41)52-38/h5-26,51,54H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-). 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/djcdfxzbruegei-vrdudmdpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C46H34N8O4/c1-3-57-45(55)29-9-5-27(6-10-29)41-33-13-17-37(51-33)43(31-21-47-25-48-22-31)39-19-15-35(53-39)42(28-7-11-30(12-8-28)46(56)58-4-2)36-16-20-40(54-36)44(32-23-49-26-50-24-32)38-18-14-34(41)52-38/h5-26,51,54H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.84 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 8.32 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.49 (d, 3J = 8.2 Hz, 4H, 4 × m‑CHAr), 8.82 (d, 3J = 4.9 Hz, 4H, 4 × CHPyr), 8.94 (d, 3J = 4.9 Hz, 4H, 4 × CHPyr), 9.58 (s, 4H, 4 × CHPyrimidin-4,6), 9.68 (s, 2H, 2 × CHPyrimidin-2). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm), water (1.62 ppm) and CH2Cl2 (5.30 ppm).
DOI: 10.14272/djcdfxzbruegei-vrdudmdpsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C46H34N8O4/c1-3-57-45(55)29-9-5-27(6-10-29)41-33-13-17-37(51-33)43(31-21-47-25-48-22-31)39-19-15-35(53-39)42(28-7-11-30(12-8-28)46(56)58-4-2)36-16-20-40(54-36)44(32-23-49-26-50-24-32)38-18-14-34(41)52-38/h5-26,51,54H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3312 (vw), 2919 (vw), 1708 (w), 1606 (w), 1549 (w), 1475 (vw), 1405 (w), 1367 (vw), 1307 (vw), 1270 (w), 1221 (w), 1179 (w), 1124 (w), 1110 (w), 1075 (vw), 1023 (w), 979 (w), 964 (w), 864 (vw), 847 (vw), 803 (w), 762 (w), 715 (w), 631 (w), 515 (vw), 453 (vw), 414 (vw) cm–1.
DOI: 10.14272/djcdfxzbruegei-vrdudmdpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C46H34N8O4/c1-3-57-45(55)29-9-5-27(6-10-29)41-33-13-17-37(51-33)43(31-21-47-25-48-22-31)39-19-15-35(53-39)42(28-7-11-30(12-8-28)46(56)58-4-2)36-16-20-40(54-36)44(32-23-49-26-50-24-32)38-18-14-34(41)52-38/h5-26,51,54H,3-4H2,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 763 (100) [M+H]+, 762 (58) [M]+, 663 (63).HRMS (C46H35O4N8): calc. 763.2781, found 763.2782.
DOI: 10.6084/m9.figshare.5682052
title: Fig 2A HFCS_colorplot data

description: data files for Fig 2A color plot for HFCS group
DOI: 10.6084/m9.figshare.5682052.v3
title: Fig 2A HFCS_colorplot data

description: data files for Fig 2A color plot for HFCS group
DOI: 10.6084/m9.figshare.5682046
title: FSCV_summary_data.csv

description: FSCV summary data used in Fig 2D-G
DOI: 10.6084/m9.figshare.5682046.v1
title: FSCV_summary_data.csv

description: FSCV summary data used in Fig 2D-G
DOI: 10.6084/m9.figshare.5682043
title: Fig1C_glucoseAUC.csv

description: Fig 1C glucose challenge area under the curve
DOI: 10.6084/m9.figshare.5682043.v1
title: Fig1C_glucoseAUC.csv

description: Fig 1C glucose challenge area under the curve
DOI: 10.6084/m9.figshare.5682040
title: Fig1B_glucose_challenge.csv

description: Fig1B glucose challenge data
DOI: 10.6084/m9.figshare.5682040.v1
title: Fig1B_glucose_challenge.csv

description: Fig1B glucose challenge data
DOI: 10.6084/m9.figshare.5682037
title: Fig 2A CONTROLS_colorplot

description: Fig 2A data files for control color plot
DOI: 10.6084/m9.figshare.5682037.v2
title: Fig 2A CONTROLS_colorplot

description: Fig 2A data files for control color plot
DOI: 10.6084/m9.figshare.5682037.v1
title: CONTROLS_colorplot

description: Fig 2A data files for control color plot
DOI: 10.6084/m9.figshare.5682031
title: Fig 2C voltammagram.xlsx

description: data for voltammagrams in Fig 2B
DOI: 10.6084/m9.figshare.5682031.v1
title: Fig 2C voltammagram.xlsx

description: data for voltammagrams in Fig 2B
DOI: 10.6084/m9.figshare.5682028
title: 3_60 Hz_traces.csv

description: FSCV current traces at 60 Hz for control and HFCS
DOI: 10.6084/m9.figshare.5682025
title: 2_20 Hz_traces.csv

description: current data at 20Hz for control and HFCS groups
DOI: 10.6084/m9.figshare.5682025.v1
title: 2_20 Hz_traces.csv

description: current data at 20Hz for control and HFCS groups
DOI: 10.6084/m9.figshare.5682022
title: Fig1A_bodyweight.csv

description: Fig1A body weights across experiment
DOI: 10.6084/m9.figshare.5682022.v1
title: Fig1A_bodyweight.csv

description: Fig1A body weights across experiment
DOI: 10.6084/m9.figshare.5682019
title: 1_5 Hz_traces.csv

description: FSCV current traces at 5 Hz for control and HFCS
DOI: 10.6084/m9.figshare.5682019.v1
title: 1_5 Hz_traces.csv

description: FSCV current traces at 5 Hz for control and HFCS
DOI: 10.6084/m9.figshare.5680150
title: patient_01_raw

description: This archive contains Magnetic Resonance (MR) images of Multiple Sclerosis (MS) patients with corresponding consensus based ground truth segmentations of white matter lesions. The images are grouped into folders for each of the patients.<br>The database is released under the Creative-Commons Attribution (CC-BY) license. Please cite the references below in any published work that uses this database. <br>References <br>Lesjak, Žiga, Franjo Pernuš, Boštjan Likar, and Žiga Špiclin. "A Novel Public MR Image Dataset of Multiple Sclerosis Patients With Lesion Segmentations Based on Multi-rater Consensus", Neuroinformatics (2017), DOI: 10.1007/s12021-017-9348-7
DOI: 10.6084/m9.figshare.5679694
title: Data for the Paper Hierarchical Partitions of Social Networks Between Rivaling Leaders, by Małgorzata J. Krawczyk, Krzysztof Kułakowski, Janusz A. Hołyst, v3

description: Data for the Paper Hierarchical Partitions of Social Networks Between Rivaling Leaders, by Małgorzata J. Krawczyk, Krzysztof Kułakowski, Janusz A. Hołyst, v3
DOI: 10.6084/m9.figshare.5679694.v1
title: Data for the Paper Hierarchical Partitions of Social Networks Between Rivaling Leaders, by Małgorzata J. Krawczyk, Krzysztof Kułakowski, Janusz A. Hołyst, v3

description: Data for the Paper Hierarchical Partitions of Social Networks Between Rivaling Leaders, by Małgorzata J. Krawczyk, Krzysztof Kułakowski, Janusz A. Hołyst, v3
DOI: 10.6084/m9.figshare.5679241
title: Data collected by NRES 222, University of Nebraska-Lincoln

description: Students of NRES 222 Ecology Lab collected these data over many years. Dr. Dave Wedin initiated these experiments as far back as 2005, and Dr. Drew Tyre took over the class in the fall of 2016.<br> <br>Saline Wetlands annual plant community<br>------------------------------------------------------<br>Presence/Absence of several plants found in the saline wetlands north of Lincoln, NE, along with a measure of soil salinity.<br><br>Aquarium Nutrient Cycling experiment<br>--------------------------------------------------<br>Daily Nutrient measurements in 4 10 gallon aquaria during the first week of establishment. Each aquarium had a different number of snails. <br>
DOI: 10.6084/m9.figshare.5679241.v1
title: Data collected by NRES 222, University of Nebraska-Lincoln

description: Students of NRES 222 Ecology Lab collected these data over many years. Dr. Dave Wedin initiated these experiments as far back as 2005, and Dr. Drew Tyre took over the class in the fall of 2016.<br> <br>Saline Wetlands annual plant community<br>------------------------------------------------------<br>Presence/Absence of several plants found in the saline wetlands north of Lincoln, NE, along with a measure of soil salinity.<br><br>Aquarium Nutrient Cycling experiment<br>--------------------------------------------------<br>Daily Nutrient measurements in 4 10 gallon aquaria during the first week of establishment. Each aquarium had a different number of snails. <br>
DOI: 10.6084/m9.figshare.5679238
title: ~$Final 02.xlsx

description: The data collection was conducted in some slum communities in India. Prior to the collection an ethical clearance was secured. Likewise, the project was discussed with community leaders and they were informed of the procedure of the data collection. Households were systematically visited by soliciting successively all the residents of a particular "street" of the slums on a given day.
DOI: 10.6084/m9.figshare.5679238.v1
title: ~$Final 02.xlsx

description: The data collection was conducted in some slum communities in India. Prior to the collection an ethical clearance was secured. Likewise, the project was discussed with community leaders and they were informed of the procedure of the data collection. Households were systematically visited by soliciting successively all the residents of a particular "street" of the slums on a given day.
DOI: 10.6084/m9.figshare.5679142
title: BaL.cif from Investigating the geometrical preferences of a flexible benzimidazolone-based linker in the synthesis of coordination polymers

description: A series of new group 2 coordination polymers, <b>MgL</b> = {MgL(H<sub>2</sub>O)(DMF)<sub>0.75</sub>}<sub>∞</sub>, <b>CaL</b> = {CaL(DMF)<sub>2</sub>}<sub>∞</sub>, <b>SrL</b> = {SrL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub> and <b>BaL</b> = {BaL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub>, were synthesized using a flexible benzimidazolone diacetic acid linker (<b>L</b>) in which the two carboxylic acid binding sites are connected to a planar core via {–CH<sub>2</sub>–} spacers that can freely rotate in solution. In a ‘curiosity-led' diversion from group 2 metals, the first row transition metal salts Mn<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> were also reacted with <b>L</b> to yield crystals of <b>MnL =</b> {MnL(DMF)(H<sub>2</sub>O)<sub>3.33</sub>}<sub>∞</sub>, <b>Cu<sub>3</sub>L<sub>2</sub></b> = {Cu<sub>3</sub>L<sub>2</sub>(DMF)<sub>2</sub>(CHO<sub>2</sub>)<sub>2</sub>}<sub>∞</sub> and <b>ZnL</b> = {ZnL(DMF)}<sub>∞</sub>. Crystal structures were obtained for all seven materials. All structures form as two-dimensional sheets and, with the exception of <b>ZnL,</b> which displays tetrahedrally coordinated metal centres, and <b>Cu<sub>3</sub>L<sub>2,</sub></b> which contains square planar coordinated metal centres and Cu paddle wheels, contain six-coordinate metal centres. In each structure, the linker adopts one of two distinct conformations, with the carboxylate groups either <i>cis</i> or <i>trans</i> to each other with respect to the plane of the core. All materials were also characterized by powder X-ray diffraction and thermogravimetric analysis.
DOI: 10.6084/m9.figshare.5679142.v1
title: BaL.cif from Investigating the geometrical preferences of a flexible benzimidazolone-based linker in the synthesis of coordination polymers

description: A series of new group 2 coordination polymers, <b>MgL</b> = {MgL(H<sub>2</sub>O)(DMF)<sub>0.75</sub>}<sub>∞</sub>, <b>CaL</b> = {CaL(DMF)<sub>2</sub>}<sub>∞</sub>, <b>SrL</b> = {SrL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub> and <b>BaL</b> = {BaL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub>, were synthesized using a flexible benzimidazolone diacetic acid linker (<b>L</b>) in which the two carboxylic acid binding sites are connected to a planar core via {–CH<sub>2</sub>–} spacers that can freely rotate in solution. In a ‘curiosity-led' diversion from group 2 metals, the first row transition metal salts Mn<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> were also reacted with <b>L</b> to yield crystals of <b>MnL =</b> {MnL(DMF)(H<sub>2</sub>O)<sub>3.33</sub>}<sub>∞</sub>, <b>Cu<sub>3</sub>L<sub>2</sub></b> = {Cu<sub>3</sub>L<sub>2</sub>(DMF)<sub>2</sub>(CHO<sub>2</sub>)<sub>2</sub>}<sub>∞</sub> and <b>ZnL</b> = {ZnL(DMF)}<sub>∞</sub>. Crystal structures were obtained for all seven materials. All structures form as two-dimensional sheets and, with the exception of <b>ZnL,</b> which displays tetrahedrally coordinated metal centres, and <b>Cu<sub>3</sub>L<sub>2,</sub></b> which contains square planar coordinated metal centres and Cu paddle wheels, contain six-coordinate metal centres. In each structure, the linker adopts one of two distinct conformations, with the carboxylate groups either <i>cis</i> or <i>trans</i> to each other with respect to the plane of the core. All materials were also characterized by powder X-ray diffraction and thermogravimetric analysis.
DOI: 10.6084/m9.figshare.5679139
title: MgL.cif from Investigating the geometrical preferences of a flexible benzimidazolone-based linker in the synthesis of coordination polymers

description: A series of new group 2 coordination polymers, <b>MgL</b> = {MgL(H<sub>2</sub>O)(DMF)<sub>0.75</sub>}<sub>∞</sub>, <b>CaL</b> = {CaL(DMF)<sub>2</sub>}<sub>∞</sub>, <b>SrL</b> = {SrL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub> and <b>BaL</b> = {BaL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub>, were synthesized using a flexible benzimidazolone diacetic acid linker (<b>L</b>) in which the two carboxylic acid binding sites are connected to a planar core via {–CH<sub>2</sub>–} spacers that can freely rotate in solution. In a ‘curiosity-led' diversion from group 2 metals, the first row transition metal salts Mn<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> were also reacted with <b>L</b> to yield crystals of <b>MnL =</b> {MnL(DMF)(H<sub>2</sub>O)<sub>3.33</sub>}<sub>∞</sub>, <b>Cu<sub>3</sub>L<sub>2</sub></b> = {Cu<sub>3</sub>L<sub>2</sub>(DMF)<sub>2</sub>(CHO<sub>2</sub>)<sub>2</sub>}<sub>∞</sub> and <b>ZnL</b> = {ZnL(DMF)}<sub>∞</sub>. Crystal structures were obtained for all seven materials. All structures form as two-dimensional sheets and, with the exception of <b>ZnL,</b> which displays tetrahedrally coordinated metal centres, and <b>Cu<sub>3</sub>L<sub>2,</sub></b> which contains square planar coordinated metal centres and Cu paddle wheels, contain six-coordinate metal centres. In each structure, the linker adopts one of two distinct conformations, with the carboxylate groups either <i>cis</i> or <i>trans</i> to each other with respect to the plane of the core. All materials were also characterized by powder X-ray diffraction and thermogravimetric analysis.