Electronic Supplementary Material (ESI) for CrystEngComm.
This journal is © The Royal Society of Chemistry 2017
Entry
1
Identifier
HAWBIS
2
QUSMIB
3
KEWRAG
4
5
NESQOS
XOBCEW01
6
7
RUYGIB
RUYHEY
8
LUDZIV
9
LUDZOB
10
MAFBOL
11
XOKWUQ
12
XEMYEV
13
RUYGEX
14
MAFBEB
15
MAFBIF
16
DIBXES
17
YUYGUW
18
KEBBUQ
19
KEBCAX
20
KEBCIF
21
KEBCUR
22
RUGLEM
23
RUGLIQ
24
XOKXAX
25
MUZRIJ
26
VIMYEX
27
BOFLEP
28
BOZBIB
29
30
MINZIU
ZOQGOB
31
DIBXIW
32
DIBXOC
Compound Name
catena-((μ6-benzene-1,3,5-tricarboxylato)-(μ3-hydroxido)-(μ3-oxido)-hexakis(μpyrazolato-N,N’)-hexa-copper(ii))
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-tris(1H-pyrazole)-tri-copper(ii) (μ3-oxido)-tris(μpyrazolato-N,N’)-tris(1H-pyrazole)-tri-copper(ii)bis(trifluoromethanesulfonato)
trifluoromethanesulfonate
bis(triphenylphosphine)iminium bis(μ3-oxido)-tris(μ-3,5-diphenylpyrazolato-N,N’)hexakis(μ-pyrazolato-N,N’)-hexa-copper(ii)
tetra-n-butylammonium (μ3-oxido)-tris((μ-pyrazolato-N,N’)-(benzoato-O))-tri-copper(ii)
bis(bis(triphenylphosphine)iminium) (μ3-oxido)-tris(μ-pyrazolato-N,N')-trichlorido-tricopper(ii)
tetra-n-butylammonium (μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-trichlorido-tri-copper(ii)
triethylammonium (μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(1H-pyrazole)-trichlorido-tricopper(ii)
bis(tetra-n-butylammonium) octakis(μ-hydroxido)-octadecakis(μ-pyrazolato-N,N’)pentadeca-copper diphosphate bromobenzene nitrobenzene solvate
bis(tetra-n-butylammonium) octakis(μ-hydroxido)-octadecakis(μ-pyrazolato-N,N’)pentadeca-copper diarsenate bromobenzene nitrobenzene solvate
bis(tetrabutylammonium) bis((μ3-hydroxido)-(μ-acetato-O,O)-bis(acetato-O)-tris(μpyrazolato-N,N’)-tri-copper(ii)) hexahydrate
bis(tetra-n-butylammonium) bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N')-bis(μthiocyanato-N,S)-tetrakis(isothiocyanato)-hexa-copper(ii)
bis(triethylammonium) bis(μ3-hydroxido)-bis(μ-acetato-O)-hexakis(μ-pyrazolato-N,N’)tetrakis(acetato-O)-hexa-copper(ii) benzene solvate
bis(triphenylphosphine)iminium (μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-trichlorido-tricopper(ii) tetrahydrofuran dichloromethane solvate
bis(triphenylphosphino)iminium (μ3-hydroxido)-tris((μ-pyrazolato-N,N’)-(isocyanato))tri-copper(ii)
bis(bis(triphenylphosphino)iminium) bis((μ3-hydroxido)-(μ-acetato-O,O)-aquabis(acetato-O)-tris(μ-pyrazolato-N,N’)-tri-copper(ii)) dihydrate
bis(μ3-hydroxido)-bis(μ-acetato-O,O)-hexakis(μ-pyrazolato-N,N')-tetrakis(1H-pyrazole)hexa-copper(ii) dichloride dihydrate
bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(μ-chloroacetato)-tetrakis(1Hpyrazole)-hexa-copper bis(chloride)
bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(μ-4,4'-bipyridine)-diaqua-tetrakis(4,4'bipyridine)-bis(formato)-hexa-copper(ii) dihydroxide 4,4'-bipyridine
bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(μ-4,4'-bipyridine)-diaqua-tetrakis(4,4'bipyridine)-bis(formato)-hexa-copper(ii) dihydroxide benzene solvate
bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(μ-4,4'-bipyridine)-diaqua-tetrakis(4,4'bipyridine)-bis(formato)-hexa-copper(ii) dihydroxide hemikis(4,4'-bipyridine)
cyclohexane solvate
bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(μ-4,4'-bipyridine)-diaqua-tetrakis(4,4'bipyridine)-bis(formato)-hexa-copper(ii) dihydroxide toluene solvate
bis(μ-4,4’-bipyridine)-bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(acetato)-diaquatetrakis(4,4’-bipyridine)-hexa-copper 4,4’-bipyridine dihydroxide dihydrate
bis(μ-4,4’-bipyridine)-bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-bis(acetato)-diaquatetrakis(4,4’-bipyridine)-hexa-copper 4,4’-bipyridine dihydroxide tetrahydrate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N')-tris(pyridine-N)-tri-copper(ii)
(trifluoromethanesulfonato) trifluoromethanesulfonate acetone solvate
catena-[bis(μ3-hydroxido)-tris(μ-4,4’-bipyridine-N,N’)-hexakis(μ-pyrazolato-N,N’)-hexacopper(ii) tetrakis(trifluoromethanesulfonate) hexahydrate]
(μ3-hydroxido)-(μ-chlorido)-tris(μ-pyrazolato-N,N’)-(aqua)-tris(1H-pyrazole)-tri-copper
dicyano(nitro)methanide monohydrate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-tetrakis(1H-pyrazole)-bis(nitrato)-di-copper
monohydrate
catena-(μ3-nitrato-O,O',O'')-(μ3-hydroxido)-1-nitrato-1,2:1,3:2,3-tris(μ-pyrazolato-N,N')2,3-bis(1H-pyrazole)-tri-copper(ii) monohydrate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(μ-nitrato)-tris(pyridine)-(nitrato)-tri-copper
bis((μ3-hydroxido)-(μ3-nitrato-O,O')-(μ-nitrato-O,O')-tris(μ-pyrazolato-N,N’)-tris(pyrazol2-yl))-hexa-copper(ii)
catena-(bis(μ3-chlorido)-bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N')-diaquatetrachlorido-hexakis(1H-pyrazole)-hepta-copper(ii))
bis(μ3-hydroxido)-bis(μ-chlorido)-hexakis(μ-pyrazolato-N,N')-dichlorido-hexakis(1H-
Ref
30
31
32
33
34
34
34
35
35
36
37
38
34
36
36
39
40
41
41
41
41
42
42
37
43
44
45
46
47
48
39
39
33
QIMSIQ
34
SIJKOL
35
BOLXEH
36
QOPJIP
37
QUSLOG
38
QUSMUN
39
MUZQUU
40
MUZRAB
41
MUZREF
42
QUSLEW
43
MINZOA
44
DOKKAQ
45
KEBBOK
46
KEBDEC
47
JAVGAP
48
RUGKUB
49
RUGLAI
50
LAHYUP
51
QUSMEX
52
53
54
JEWWEO
JEWWIS
RUGLUC
55
JAVGET
56
JAVGIX
57
HUTZED
58
HUTZON
59
FUPYOG
60
RUGMEN
61
RUGMOX
62
XUCRET
63
XUCRIX
pyrazole)-hexa-copper(ii) monohydrate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-bis(1H-pyrazole)-(N,N-dimethylformamide)dichlorido-tri-copper (μ3-hydroxido)-(μ-chlorido)-tris(μ-pyrazolato-N,N’)-bis(1Hpyrazole)-chlorido-tri-copper N,N-dimethylformamide solvate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(μ-chlorido)-chlorido-bis(pyridyl)-tri-copper(ii)
pyridine solvate
catena-((μ3-hydroxido)-bis(μ-bromido)-tris(μ-pyrazolato-N,N’)-tetrahydrofuran-tricopper tetrahydrofuran solvate)
bis(μ3-perchlorato-O,O’,O’’)-bis(μ3-hydroxido)-bis(μ-perchlorato-O,O’)-hexakis(μpyrazolato-N,N’)-hexakis(1H-pyrazole)-hexa-copper(ii) ethanol methanol solvate
dihydrate
bis(μ3-hydroxido)-bis(μ3-perchlorato-O,O’,O’’)-bis(μ-perchlorato-O,O’)-hexakis(μpyrazolato-N,N’)-hexakis(1H-pyrazole)-hexa-copper(ii)
(μ3-hydroxido)-(μ3-trifluoromethanesulfonato-O,O’,O’’)-tris(μ-pyrazolato-N,N’)-tris(1Hpyrazole)-(trifluoromethanesulfonato-O)-tri-copper(ii) monohydrate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(μ-trifluoromethanesulfonato-O,O’)-tripyridine(trifluoromethanesulfonato-O)-tri-copper(ii) hemihydrate
bis(μ3-hydroxido)-(μ-4,4’-bipyridine-N,N’)-hexakis(μ-pyrazolato-N,N’)-tetrapyridinehexa-copper(ii) tetrakis(trifluoromethanesulfonato)
catena-[bis(μ3-hydroxido)-bis(μ-4,4’-bipyridine-N,N’)-hexakis(μ-pyrazolato-N,N’)dipyridine-hexa-copper(ii) tetrakis(trifluoromethanesulfonato) monohydrate]
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(μ-sulfato-O,O’)-tris(1H-pyrazole)-tri-copper(ii)
monohydrate
octakis(μ-(4-methylphenyl)phosphonato)-octakis(μ-hydroxido)-dodecakis(μ-pyrazolatoN,N’)-diaqua-tetrapyridine-octadeca-copper acetonitrile unknown solvate tetrahydrate
catena-((μ6-sulfato)-bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N)-bis(μ-nitrato)hexakis(1H-pyrazole)-hexa-copper acetonitrile methanol solvate sesquihydrate)
catena-(tetrakis(μ3-hydroxido)-dodecakis(μ-pyrazolato-N,N’)-(μ-4,4'-bipyridine)tetrakis(μ-formato)-diaqua-tetrakis(formato)-dodeca-copper(ii) decahydrate)
catena-(bis(μ3-hydroxido)-hexakis(μ-pyrazolato-N,N’)-(μ-4,4'-bipyridine)-bis(μ-formato)diaqua-bis(4,4'-bipyridine)-bis(formato)-hexa-copper(ii) dihydrate)
catena-((μ3-hydroxido)-(μ-formato)-tris(μ-pyrazolato-N,N’)-formato-bis(1H-pyrazole)tri-copper(ii) monohydrate)
catena-[bis(μ-acetato)-bis(μ-4,4’-bipyridine)-bis(μ3-hydroxido)-hexakis(μ-pyrazolatoN,N’)-bis(acetato)-hexa-copper methanol solvate monohydrate]
catena-[bis(μ-4,4’-bipyridine)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-bis(acetato)-aquatri-copper 4,4’-bipyridine methanol solvate tetrahydrate]
catena-[(μ3-acetato)-(μ3-hydroxido)-(μ-acetato)-tris(μ-pyrazolato-N,N’)-(1H-pyrazole)tri-copper(ii)]
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(μ-trifluoroacetato-O,O’)-bis(1H-pyrazole)(trifluoroacetato-O)-tri-copper(ii)
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-aqua-bis(propionato)-tri-copper(ii) monohydrate
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-aqua-bis(propionato)-tri-copper(ii)
catena-[bis(μ-4,4’-bipyridine)-bis(μ3-hydroxido)-bis(μ-propanoato)-hexakis(μpyrazolato-N,N’)-bis(propanoato)-hexa-copper dihydrate]
catena-((μ3-hydroxido)-(μ-propionato-O,O)-(μ-propionato-O,O')-tris(μ-pyrazolato-N,N’)ethanol-tri-copper(ii))
bis((μ3-hydroxido)-(μ-butyrato)-tris(μ-pyrazolato-N,N’)-aqua-butyrato-methanol-tricopper(ii))
catena-[(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(μ-4,4'-bipyridine)-(μ-valerato)(valerato)-methanol-tri-copper]
catena-[(μ3-hydroxido)-(μ-4,4'-bipyridine)-tris(μ-pyrazolato-N,N’)-(μ-hexanoato)(hexanoato)-aqua-tri-copper]
catena-[bis(μ3-hydroxido)-bis(μ-heptanoato)-(4,4'-bipyridine)-hexakis(μ-pyrazolatoN,N’)-bis(heptanoato)-hexa-copper]
catena-[(μ-4,4’-bipyridine)-(μ3-hydroxido)-(μ-acrylato)-tris(μ-pyrazolato-N,N’)(acrylato)-aqua-tri-copper]
catena-[(μ-4,4’-bipyridine)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(acrylato-O)(acrylato-O,O’)-(4,4’-bipyridine)-(1H-pyrazole)-tri-copper dihydrate]
bis(μ3-hydroxido)-bis(μ-acrylato-O,O)-hexakis(μ-pyrazolato-N,N’)-bis(acrylato-O,O')tetra-aqua-bis(1H-pyrazole)-hexa-copper(ii)
catena-((μ3-hydroxido)-(μ-acrylato-O,O')-(μ-acrylato-O,O)-tris(μ-pyrazolato-N,N')methanol-tri-copper(ii))
49
50
51
52
31
31
43
43
43
31
47
53
41
41
54
42
42
55
31
7
7
42
54
54
56
56
56
42
42
57
57
64
65a
XUCROD
1454767
66a
67a
1454763
1454764
68a
1454765
69a
1454766
70
DEGBAU
71
TAZWOI
72
TAZWUO
73
CENJIQ
74
CENKAJ
75
76b
CENKEN
QOJZEW01
77b
QOJZIA01
78b
QOKCOK01
79
HUXWUU
80
KEBBEA
81
FUPYIA
82
HUTZIH
catena-((μ3-hydroxido)-bis(μ-methacrylato-O,O')-tris(μ-pyrazolato-N,N')-tri-copper(ii))
(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-bis(pivalato)-(1H-pyrazole)-bis(pivalic acid)-tricopper(ii)
catena-((μ3-hydroxido)-bis(μ-phenylacetato-O,O')-tris(μ-pyrazolato-N,N')-tri-copper(ii))
catena-((μ3-hydroxido)-(μ3-vinylacetato)-(μ-vinylacetato)-tris(μ-pyrazolato-N,N')-tricopper(ii))
bis((μ3-hydroxido)-(μ3-phenylpropanoato)-(μ-phenylpropanoato)-tris(μ-pyrazolatoN,N')-tri-copper(ii))-bis((μ3-hydroxido)-(μ3-phenylpropanoato)-(μ-phenylpropanoato)tris(μ-pyrazolato-N,N')-diaqua-tri-copper(ii))
catena-((μ3-hydroxido)-bis(μ-cyclohexylcarboxylato-O,O')-tris(μ-pyrazolato-N,N')-tricopper(ii))
bis(μ3-hydroxido)-tetrakis(μ-hydroxido)-hexadecakis(μ-pyrazolato-N,N’)-bis(isocyanato)dodeca-copper methanol solvate
catena-[(μ3-fumarato)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(1H-pyrazole)-tricopper(ii)]
catena-[(μ3-2-methylfumarato)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-(1H-pyrazole)-tricopper(ii)]
catena-((μ3-succinato)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-aqua-(methanol)-tricopper monohydrate unknown solvate)
catena-((μ3-succinato)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-triaqua-tri-copper
hemihydrate unknown solvate)
catena-((μ4-succinato)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-tri-copper)
catena-[(μ-2-hydroxynaphthalene-1,4-dicarboxylato)-(μ3-hydroxido)-tris(μ-pyrazolatoN,N’)-tri-copper N,N-dimethylformamide methanol solvate monohydrate]
catena-[(μ-biphenyl-4,4’-dicarboxylato)-(μ3-hydroxido)-tris(μ-pyrazolato-N,N’)-diaquatri-copper]
catena-((μ3-oxido)-(μ3-pyridine-3,4-dicarboxylato)-tris(μ-pyrazolato-N,N’)-diaquamethanol-tri-copper unknown solvate)
tris(μ-3,5-diphenylpyrazolato-N,N’)-(μ6-fluoro)-bis(μ3-hydroxido)-hexakis(μ-pyrazolatoN,N’)-hexa-copper(ii) unknown solvate
catena-((μ3-methoxido)-tris(μ-pyrazolato-N,N’)-(μ-4,4'-bipyridine)-(μ-formato)(formato)-tri-copper(ii) methanol solvate)
catena-[bis(μ-methoxido)-bis(μ-butanoato)-hexakis(μ-pyrazolato-N,N’)-bis(μ-4,4'bipyridine)-bis(butyrato)-hexa-copper]
catena-[bis(μ3-methoxido)-bis(μ-4,4'-bipyridine)-bis(μ-hexanoato)-hexakis(μpyrazolato-N,N’)-bis(hexanoato)-hexa-copper]
57
58
58
58
58
58
59
60
60
61
61
61
62
62
62
63
41
56
56
For compounds 65-69 reported in ref. 58 the CCDC deposit numbers are indicated. b Atomic
coordinates of compounds 76-78 (QOJZEW01, QOJZIA01 and QOKCOK01) (ref. 62) can be retrieved from
the corresponding QOJZEW, QOJZIA and QOKCOK files, reported in in the CCDC database as Personal
Communication.
a