Crystallography Open Database

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1549641 CIFC35 H40 N2 O4P 1 21 114.151; 14.717; 16.184
90; 111.316; 90
3139.9Santra, Surojit; Porey, Arka; Jana, Barun; Guin, Joyram
N-Heterocyclic carbenes as chiral Brønsted base catalysts: a highly diastereo- and enantioselective 1,6-addition reaction.
Chemical science, 2018, 9, 6446-6450
1549642 CIFC36 H43 N2 O6 SP 1 21 111.571; 25.09; 11.915
90; 90; 90
3459.1Santra, Surojit; Porey, Arka; Jana, Barun; Guin, Joyram
N-Heterocyclic carbenes as chiral Brønsted base catalysts: a highly diastereo- and enantioselective 1,6-addition reaction.
Chemical science, 2018, 9, 6446-6450
1549643 CIFC138 H132 Dy10 N32 O54 P4P 1 21/c 124.731; 14.057; 25.496
90; 112.797; 90
8171Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min
Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
Chemical science, 2018, 9, 6424-6433
1549644 CIFC134 H148 Dy10 N32 O66 P4P 1 21/c 124.653; 14.5645; 26.067
90; 112.969; 90
8617.5Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min
Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
Chemical science, 2018, 9, 6424-6433
1549645 CIFC134 H148 Dy10 N32 O66 P4P 1 21/c 124.6145; 14.5657; 26.0805
90; 112.968; 90
8609.3Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min
Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
Chemical science, 2018, 9, 6424-6433
1549646 CIFC134 H112 Dy10 N32 O50 P4P 1 21/c 125.525; 14.312; 25.318
90; 111.413; 90
8611Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min
Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
Chemical science, 2018, 9, 6424-6433
1549647 CIFC140 H132 Cl6 Dy10 N32 O52 P4R 3 2 :H26.7135; 26.7135; 71.325
90; 90; 120
44079Tian, Haiquan; Su, Jing-Bu; Bao, Song-Song; Kurmoo, Mohamedally; Huang, Xin-Da; Zhang, Yi-Quan; Zheng, Li-Min
Reversible ON-OFF switching of single-molecule-magnetism associated with single-crystal-to-single-crystal structural transformation of a decanuclear dysprosium phosphonate.
Chemical science, 2018, 9, 6424-6433
1549648 CIFC70 H120 Cu13 F6 N6 O8 P S12C 1 2/c 133.833; 18.7022; 36.604
90; 111.908; 90
21489Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549649 CIFC70 H120 Cu12 N6 O8 S13P 21 21 2118.2449; 23.218; 23.3841
90; 90; 90
9905.7Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549650 CIFC85 H102 Cl0.7 Cu12.3 F30 N6 O P S12P n n a21.8103; 22.977; 22.0395
90; 90; 90
11044.8Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549651 CIFC87.5 H131 Cl Cu12 F6 N6 O0.5 P S12P -117.6501; 19.8146; 32.8484
86.5157; 89.7691; 75.775
11114.5Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549652 CIFC86 H128 Br Cu12 F6 N6 P S12P -117.7551; 19.6625; 32.767
85.8425; 85.698; 76.1094
11055.9Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549653 CIFC132 H234 Cl5 Cu24 F6 N12 O12 P S24C 1 2/c 131.396; 19.8294; 33.181
90; 97.8261; 90
20465Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549654 CIFC74 H128 Cu12 N6 O8 S13P 21 21 2119.1023; 23.8001; 24.5421
90; 90; 90
11157.7Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
Chemical science, 2018, 9, 6785-6795
1549655 CIFC52 H62 Fe N5 O4 S2P -110.175; 16.218; 16.588
84.402; 81.108; 76.3
2622.2Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Chemical science, 2018, 9, 6540-6547
1549656 CIFC62 H87 Co N6 O4.5 S2P 1 21/n 117.4061; 10.7648; 31.052
90; 91.3044; 90
5816.8Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Chemical science, 2018, 9, 6540-6547
1549657 CIFC50 H72 Ga N5 O6 S2P 1 21/c 116.1329; 27.6083; 13.2048
90; 105.613; 90
5664.4Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Chemical science, 2018, 9, 6540-6547
1549658 CIFC56 H70 Co N5 O5 S2P -118.006; 18.271; 18.568
110.972; 109.602; 95.477
5209.6Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Chemical science, 2018, 9, 6540-6547
1549659 CIFC59 H93 Fe N5 O6 S2P -19.4615; 18.3994; 18.765
107.605; 100.024; 93.8094
3041.4Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Chemical science, 2018, 9, 6540-6547
1549660 CIFC60 H82 Fe N6 O4 S2P -110.6709; 17.4933; 17.8715
113.478; 98.8759; 91.3574
3009.9Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
Chemical science, 2018, 9, 6540-6547
1549663 CIFC22 H21 N O3 SP -19.3819; 10.3076; 10.6318
90.7648; 114.212; 100.138
918.87Leitch, Jamie A.; Fuentes de Arriba, Angel L.; Tan, Joanne; Hoff, Oskar; Martínez, Carlos M; Dixon, Darren J.
Photocatalytic reverse polarity Povarov reaction.
Chemical science, 2018, 9, 6653-6658
1549671 CIFC110 H82 Cu4 N2 O24P -115.9653; 17.691; 18.2258
61.811; 88.11; 64.125
3983.8Craig, Gavin A.; Larpent, Patrick; Kusaka, Shinpei; Matsuda, Ryotaro; Kitagawa, Susumu; Furukawa, Shuhei
Switchable gate-opening effect in metal-organic polyhedra assemblies through solution processing.
Chemical science, 2018, 9, 6463-6469
1549672 CIFC152 H164 Cu4 O34P 1 21/n 118.5382; 25.36; 19.6509
90; 116.08; 90
8297.8Craig, Gavin A.; Larpent, Patrick; Kusaka, Shinpei; Matsuda, Ryotaro; Kitagawa, Susumu; Furukawa, Shuhei
Switchable gate-opening effect in metal-organic polyhedra assemblies through solution processing.
Chemical science, 2018, 9, 6463-6469
1549673 CIFC108.67 H59 N O24 Rh4P -117.9146; 18.0902; 27.6891
77.345; 83.125; 61.947
7725.35Craig, Gavin A.; Larpent, Patrick; Kusaka, Shinpei; Matsuda, Ryotaro; Kitagawa, Susumu; Furukawa, Shuhei
Switchable gate-opening effect in metal-organic polyhedra assemblies through solution processing.
Chemical science, 2018, 9, 6463-6469
1549676 CIFC10 H24 N7 Ni O9C 1 2/c 112.8157; 8.8179; 15.3168
90; 106.818; 90
1656.88Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Chemical science, 2018, 9, 6564-6571
1549677 CIFC10 H26 Co0.9 N9 Ni0.1 O15P -17.371; 8.496; 9.08
89.163; 76.951; 81.894
548.3Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Chemical science, 2018, 9, 6564-6571
1549678 CIFC10 H26 N9 Ni O15P -17.4549; 9.0814; 16.935
88.505; 81.132; 76.008
1099.1Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Chemical science, 2018, 9, 6564-6571
1549679 CIFC12 H24 Cl N6 Ni O4 S2P -17.59; 8.72; 15.75
83.72; 81.37; 80.39
1012Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Chemical science, 2018, 9, 6564-6571
1549682 CIFC72 H72 Cl9 N7 O8P 21 21 2113.2969; 22.3943; 25.1034
90; 90; 90
7475.2Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Chemical science, 2018, 9, 6860-6870
1549683 CIFC53 H53 Cl3 N8 O5P 1 21 19.7198; 18.6592; 14.0802
90; 90.161; 90
2553.6Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Chemical science, 2018, 9, 6860-6870
1549684 CIFC72 H87.5 N8 O11.75P 1 21 115.5782; 18.4753; 24.4315
90; 91.976; 90
7027.5Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Chemical science, 2018, 9, 6860-6870
1549685 CIFC70.79 H77.17 N7 O10.4P 21 21 2122.0413; 23.2593; 25.4959
90; 90; 90
13070.9Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Chemical science, 2018, 9, 6860-6870
1549686 CIFC70.57 H83.27 N7 O9.57P 21 21 2110.5967; 21.5835; 28.6986
90; 90; 90
6563.8Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
Chemical science, 2018, 9, 6860-6870
1549705 CIFC52 H60 B F24 Fe P4I -413.2989; 13.2989; 17.4417
90; 90; 90
3084.75Doyle, Laurence R.; Scott, Daniel J.; Hill, Peter J.; Fraser, Duncan A. X.; Myers, William K.; White, Andrew J. P.; Green, Jennifer C.; Ashley, Andrew E.
Reversible coordination of N<sub>2</sub> and H<sub>2</sub> to a homoleptic <i>S</i> = 1/2 Fe(i) diphosphine complex in solution and the solid state.
Chemical science, 2018, 9, 7362-7369
1549706 CIFC19 H18 N2 OP 1 21/c 111.268; 16.335; 9.5163
90; 114.91; 90
1588.6Lv, Honggui; Xiao, Li-Jun; Zhao, Dongbing; Zhou, Qi-Lin
Nickel(0)-catalyzed linear-selective hydroarylation of unactivated alkenes and styrenes with aryl boronic acids.
Chemical science, 2018, 9, 6839-6843
1549707 CIFC47 H52 Fe N5 O6 PP -112.7848; 13.0223; 13.1304
93.792; 92.468; 90.347
2179.2Hong, Seungwoo; Yan, James J.; Karmalkar, Deepika G.; Sutherlin, Kyle D.; Kim, Jin; Lee, Yong-Min; Goo, Yire; Mascharak, Pradip K.; Hedman, Britt; Hodgson, Keith O.; Karlin, Kenneth D.; Solomon, Edward I.; Nam, Wonwoo
A mononuclear nonheme {FeNO}<sup>6</sup> complex: synthesis and structural and spectroscopic characterization.
Chemical science, 2018, 9, 6952-6960
1549708 CIFC51 H94 Fe N7 O6P 1 21/c 118.404; 18.521; 17.725
90; 102.745; 90
5893Hong, Seungwoo; Yan, James J.; Karmalkar, Deepika G.; Sutherlin, Kyle D.; Kim, Jin; Lee, Yong-Min; Goo, Yire; Mascharak, Pradip K.; Hedman, Britt; Hodgson, Keith O.; Karlin, Kenneth D.; Solomon, Edward I.; Nam, Wonwoo
A mononuclear nonheme {FeNO}<sup>6</sup> complex: synthesis and structural and spectroscopic characterization.
Chemical science, 2018, 9, 6952-6960
1549709 CIFC39 H33 F12 N7 P2 RuP -111.0216; 14.4762; 14.5765
83.804; 85.851; 69.748
2167.64Al-Afyouni, Malik H; Rohrabaugh, Jr, Thomas N; Al-Afyouni, Kathlyn F; Turro, Claudia
New Ru(ii) photocages operative with near-IR light: new platform for drug delivery in the PDT window.
Chemical science, 2018, 9, 6711-6720
1549710 CIFC39 H29 F12 N7 P2 RuP -111.9502; 13.3979; 13.5014
82.904; 83.437; 79.213
2097.98Al-Afyouni, Malik H; Rohrabaugh, Jr, Thomas N; Al-Afyouni, Kathlyn F; Turro, Claudia
New Ru(ii) photocages operative with near-IR light: new platform for drug delivery in the PDT window.
Chemical science, 2018, 9, 6711-6720
1549711 CIFC30 H25 F3 N4 O2 P0.5 RuC 1 2/m 118.547; 23.5958; 17.833
90; 119.975; 90
6760.4Al-Afyouni, Malik H; Rohrabaugh, Jr, Thomas N; Al-Afyouni, Kathlyn F; Turro, Claudia
New Ru(ii) photocages operative with near-IR light: new platform for drug delivery in the PDT window.
Chemical science, 2018, 9, 6711-6720
1549716 CIFC13 H18 N2 SP 21 21 220.7206; 9.8606; 6.3486
90; 90; 90
1297.13Formica, Michele; Sorin, Geoffroy; Farley, Alistair J. M.; Díaz, Jesús; Paton, Robert S.; Dixon, Darren J.
Bifunctional iminophosphorane catalysed enantioselective sulfa-Michael addition of alkyl thiols to alkenyl benzimidazoles.
Chemical science, 2018, 9, 6969-6974
1549723 CIFC24 H19 Cl4 RhP 1 21/c 114.3151; 6.8774; 23.4347
90; 106.959; 90
2206.84Yang, Junfeng; Shen, Yixiao; Lim, Yang Jie; Yoshikai, Naohiko
Divergent ring-opening coupling between cyclopropanols and alkynes under cobalt catalysis.
Chemical science, 2018, 9, 6928-6934
1549724 CIFC15 H9 F7.05P b c m12.069; 30.5791; 36.076
90; 90; 90
13314.2Font, Marc; Spencer, Andrew R. A.; Larrosa, Igor
<i>meta</i>-C-H arylation of fluoroarenes <i>via</i> traceless directing group relay strategy.
Chemical science, 2018, 9, 7133-7137
1549725 CIFC15 H12 F2 O2P 1 21/c 113.442; 13.4424; 7.0546
90; 93.892; 90
1271.8Font, Marc; Spencer, Andrew R. A.; Larrosa, Igor
<i>meta</i>-C-H arylation of fluoroarenes <i>via</i> traceless directing group relay strategy.
Chemical science, 2018, 9, 7133-7137
1549726 CIFC29 H39 Cl5 Cu N2 O6 S2P 1 21/c 18.4746; 9.5148; 45.506
90; 91.765; 90
3667.6Olavarría-Contreras, Ignacio José; Etcheverry-Berríos, Alvaro; Qian, Wenjie; Gutiérrez-Cerón, Cristian; Campos-Olguín, Aldo; Sañudo, E Carolina; Dulić, Diana; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Soler, Monica; van der Zant, Herre S. J.
Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
Chemical science, 2018, 9, 6988-6996
1549727 CIFC21 H20 O2 S2P 1 21/n 113.7982; 5.5253; 24.9052
90; 103.39; 90
1847.14Olavarría-Contreras, Ignacio José; Etcheverry-Berríos, Alvaro; Qian, Wenjie; Gutiérrez-Cerón, Cristian; Campos-Olguín, Aldo; Sañudo, E Carolina; Dulić, Diana; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Soler, Monica; van der Zant, Herre S. J.
Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
Chemical science, 2018, 9, 6988-6996
1549730 CIFC98 H60 Cu9 N36 O6 SC 1 2/c 132.7; 10.89; 30.813
90; 114.97; 90
9947Yu, Fei; Kurmoo, Mohamedally; Zhuang, Gui-Lin; Zuo, Jing-Lin
Hierarchical tandem assembly of planar [3×3] building units into {3×[3×3]} oligomers: mixed-valency, electrical conductivity and magnetism.
Chemical science, 2018, 9, 7498-7504
1549731 CIFC294 H180 Cu27 N114 O4 SP 1 21/n 114.7327; 47.3434; 51.2702
90; 97.581; 90
35448.2Yu, Fei; Kurmoo, Mohamedally; Zhuang, Gui-Lin; Zuo, Jing-Lin
Hierarchical tandem assembly of planar [3×3] building units into {3×[3×3]} oligomers: mixed-valency, electrical conductivity and magnetism.
Chemical science, 2018, 9, 7498-7504
1549741 CIFC12 H14 Er I N2P 21 21 2110.7394; 10.7693; 12.2067
90; 90; 90
1411.8Hilgar, J. D.; Bernbeck, M. G.; Flores, B. S.; Rinehart, J. D.
Metal-ligand pair anisotropy in a series of mononuclear Er-COT complexes.
Chemical science, 2018, 9, 7204-7209
1549742 CIFC16 H24 Er I O2P 1 21/n 18.4793; 9.3962; 22.2154
90; 97.496; 90
1754.8Hilgar, J. D.; Bernbeck, M. G.; Flores, B. S.; Rinehart, J. D.
Metal-ligand pair anisotropy in a series of mononuclear Er-COT complexes.
Chemical science, 2018, 9, 7204-7209

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