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Coordination polymers (CPs) built by coordination bonds between metal ions/clusters and multidentate organic ligands exhibit fascinating structural topologies and potential applications as functional solid materials. The title coordination polymer, poly[di­aqua­bis­(μ4-biphenyl-3,4′,5-tri­carboxyl­ato-κ4O3:O3′:O4′:O5)tris­[μ2-1,4-bis­(1H-imidazol-1-yl)benzene-κ2N3:N3′]dicopper(II)dicopper(I)], [CuII2CuI2(C15H7O6)2(C12H10N4)3(H2O)2]n, was crystallized from a mixture of bi­phenyl-3,4′,5-tri­carb­oxy­lic acid (H3bpt), 1,4-bis­(1H-imidazol-1-yl)benzene (1,4-bib) and copper(II) chloride in a water–CH3CN mixture under solvothermal reaction conditions. The asymmetric unit consists of two crystallographically independent Cu atoms, one of which is CuII, while the other has been reduced to the CuI ion. The CuII centre is penta­coordinated by three O atoms from three bpt3− ligands, one N atom from a 1,4-bib ligand and one O atom from a coordinated water mol­ecule, and the coordination geometry can be described as distorted tri­gonal bipyramidal. The CuI atom exhibits a T-shaped geometry (CuN2O) coordinated by one O atom from a bpt3− ligand and two N atoms from two 1,4-bib ligands. The CuII atoms are extended by bpt3− and 1,4-bib linkers to generate a two-dimensional network, while the CuI atoms are linked by 1,4-bib ligands, forming one-dimensional chains along the [20\overline{1}] direction. In addition, the completely deprotonated μ41111 bpt3− ligands bridge one CuI and three CuII cations along the a (or [100]) direction to form a three-dimensional framework with a (103)2(10)2(42.6.102.12)2(42.6.82.10)2(8) topology via a 2,2,3,4,4-connected net. An investigation of the magnetic properties indicated a very weak ferromagnetic behaviour.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616004824/wq3109sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616004824/wq3109Isup2.hkl
Contains datablock I

CCDC reference: 1469975

Computing details top

Data collection: mar165; cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL-2000 (Otwinowski & Minor 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2015) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: pubCIF (Westrip, 2010).

Poly[diaquabis(µ4-biphenyl-3,4',5-tricarboxylato-κ4O3:O3':O5:O4')tris[µ2-1,4-bis(1H-imidazol-1-yl)benzene-κ2N3:N3']dicopper(II)dicopper(I)] top
Crystal data top
[Cu4(C15H7O6)2(C12H10N4)3(H2O)2]F(000) = 1512
Mr = 1487.32Dx = 1.752 Mg m3
Monoclinic, P21/cSynchrotron radiation, λ = 0.7200 Å
a = 11.898 (2) ÅCell parameters from 61085 reflections
b = 28.663 (6) Åθ = 1.9–25.0°
c = 8.343 (2) ŵ = 1.58 mm1
β = 97.77 (3)°T = 173 K
V = 2819.1 (10) Å3Block, blue
Z = 20.35 × 0.30 × 0.30 mm
Data collection top
MARCCD 165
diffractometer
8578 independent reflections
Radiation source: synchrotron, 3W1A at BSRF7418 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
oscillation mode scansθmax = 31.0°, θmin = 2.3°
Absorption correction: multi-scan
(SCALEPACK; Otwinowski & Minor, 1997)
h = 1616
Tmin = 0.609, Tmax = 0.649k = 4040
15528 measured reflectionsl = 011
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0498P)2 + 3.2291P]
where P = (Fo2 + 2Fc2)/3
8578 reflections(Δ/σ)max = 0.001
433 parametersΔρmax = 1.87 e Å3
0 restraintsΔρmin = 1.72 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.008038 (18)0.029437 (8)1.19733 (3)0.01327 (6)
Cu20.533720 (19)0.232675 (8)0.41746 (3)0.01309 (6)
N10.67173 (13)0.26482 (6)0.4145 (2)0.0130 (3)
N20.83493 (12)0.28504 (5)0.33753 (18)0.0105 (3)
N31.20853 (13)0.29297 (5)0.00774 (19)0.0110 (3)
N41.38054 (13)0.28407 (5)0.0746 (2)0.0127 (3)
N50.12116 (12)0.00106 (5)1.31849 (19)0.0110 (3)
N60.27933 (12)0.01155 (5)1.42067 (18)0.0099 (3)
O10.12023 (12)0.05542 (5)1.1097 (2)0.0203 (3)
O20.07539 (11)0.13011 (5)1.05023 (18)0.0149 (3)
O30.58422 (11)0.16484 (5)0.31845 (16)0.0138 (2)
O40.74867 (13)0.12870 (5)0.30346 (18)0.0208 (3)
O50.91803 (11)0.02848 (5)0.76334 (17)0.0137 (3)
O60.86199 (11)0.04436 (5)1.00504 (16)0.0142 (2)
O70.03726 (11)0.09817 (5)1.28832 (17)0.0144 (3)
H7A0.10660.10151.29490.022*
H7B0.01390.11421.21090.022*
C10.13799 (14)0.09517 (6)1.0497 (2)0.0111 (3)
C20.24752 (14)0.09817 (6)0.9777 (2)0.0095 (3)
C30.31776 (14)0.05901 (6)0.9818 (2)0.0104 (3)
H30.29600.03081.02870.013*
C40.41943 (14)0.06124 (6)0.9173 (2)0.0105 (3)
H40.46700.03450.92260.013*
C50.45337 (14)0.10207 (6)0.8447 (2)0.0091 (3)
C60.38271 (15)0.14143 (6)0.8418 (2)0.0114 (3)
H60.40400.16960.79390.014*
C70.28132 (15)0.13946 (6)0.9089 (2)0.0115 (3)
H70.23490.16650.90760.014*
C80.55976 (14)0.10153 (6)0.7698 (2)0.0091 (3)
C90.65468 (14)0.07752 (6)0.8452 (2)0.0098 (3)
H90.65320.06430.94940.012*
C100.75144 (14)0.07269 (6)0.7696 (2)0.0094 (3)
C110.75467 (14)0.09244 (6)0.6175 (2)0.0094 (3)
H110.81980.08830.56440.011*
C120.66259 (14)0.11828 (6)0.5427 (2)0.0097 (3)
C130.56578 (14)0.12273 (6)0.6197 (2)0.0101 (3)
H130.50310.14040.56950.012*
C140.85199 (14)0.04619 (6)0.8542 (2)0.0105 (3)
C150.66563 (15)0.13901 (6)0.3757 (2)0.0117 (3)
C160.70256 (16)0.30819 (6)0.4797 (2)0.0133 (3)
H160.65980.32610.54590.016*
C170.75336 (15)0.25179 (6)0.3302 (2)0.0122 (3)
H170.75450.22320.27290.015*
C180.80361 (15)0.32108 (6)0.4342 (2)0.0126 (3)
H180.84450.34900.46270.015*
C190.92985 (14)0.28560 (6)0.2503 (2)0.0107 (3)
C200.97863 (15)0.24414 (6)0.2044 (2)0.0117 (3)
H200.94950.21490.23310.014*
C211.07026 (15)0.24589 (6)0.1165 (2)0.0111 (3)
H211.10290.21790.08270.013*
C221.11322 (14)0.28908 (6)0.0789 (2)0.0104 (3)
C231.06492 (15)0.33038 (6)0.1254 (2)0.0144 (3)
H231.09530.35960.09940.017*
C240.97248 (15)0.32858 (7)0.2098 (2)0.0146 (3)
H240.93830.35660.23990.017*
C251.32906 (15)0.32151 (7)0.1601 (2)0.0139 (3)
H251.36250.34010.23500.017*
C261.22275 (15)0.32740 (6)0.1197 (2)0.0134 (3)
H261.16910.35050.16030.016*
C271.30590 (15)0.26771 (6)0.0158 (2)0.0120 (3)
H271.31880.24190.08730.014*
C280.22366 (14)0.01725 (6)1.3295 (2)0.0108 (3)
H280.25420.04521.28030.013*
C290.20707 (15)0.04820 (6)1.4687 (2)0.0139 (3)
H290.22250.07411.53340.017*
C300.10960 (15)0.03994 (6)1.4053 (2)0.0130 (3)
H300.04420.05931.41870.016*
C310.42129 (15)0.02730 (6)1.5974 (2)0.0116 (3)
H310.36740.04581.66390.014*
C320.39096 (14)0.00537 (6)1.4607 (2)0.0101 (3)
C330.46940 (15)0.02215 (6)1.3637 (2)0.0118 (3)
H330.44820.03741.27120.014*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.00653 (10)0.01228 (11)0.02288 (13)0.00311 (7)0.00878 (8)0.00795 (8)
Cu20.00892 (10)0.01523 (11)0.01637 (12)0.00001 (7)0.00627 (8)0.00116 (8)
N10.0100 (6)0.0164 (7)0.0136 (7)0.0008 (5)0.0053 (5)0.0011 (5)
N20.0084 (6)0.0118 (6)0.0120 (7)0.0004 (5)0.0035 (5)0.0002 (5)
N30.0084 (6)0.0114 (6)0.0136 (7)0.0010 (5)0.0032 (5)0.0009 (5)
N40.0095 (6)0.0128 (7)0.0167 (7)0.0006 (5)0.0054 (5)0.0008 (6)
N50.0067 (6)0.0117 (6)0.0160 (7)0.0008 (5)0.0059 (5)0.0029 (5)
N60.0071 (6)0.0105 (6)0.0130 (7)0.0003 (5)0.0050 (5)0.0009 (5)
O10.0129 (6)0.0137 (6)0.0385 (9)0.0030 (5)0.0185 (6)0.0096 (6)
O20.0118 (6)0.0126 (6)0.0224 (7)0.0028 (5)0.0098 (5)0.0031 (5)
O30.0122 (6)0.0156 (6)0.0144 (6)0.0046 (5)0.0051 (5)0.0038 (5)
O40.0205 (7)0.0251 (7)0.0201 (7)0.0134 (6)0.0147 (6)0.0114 (6)
O50.0122 (6)0.0131 (6)0.0180 (6)0.0072 (5)0.0096 (5)0.0055 (5)
O60.0099 (6)0.0216 (7)0.0113 (6)0.0019 (5)0.0023 (4)0.0017 (5)
O70.0109 (6)0.0168 (6)0.0170 (6)0.0026 (5)0.0072 (5)0.0021 (5)
C10.0089 (7)0.0109 (7)0.0146 (8)0.0005 (6)0.0055 (6)0.0014 (6)
C20.0069 (6)0.0122 (7)0.0102 (7)0.0002 (5)0.0038 (5)0.0009 (6)
C30.0086 (7)0.0113 (7)0.0123 (7)0.0002 (6)0.0047 (6)0.0014 (6)
C40.0086 (7)0.0110 (7)0.0128 (7)0.0017 (5)0.0052 (6)0.0015 (6)
C50.0072 (6)0.0111 (7)0.0095 (7)0.0003 (5)0.0035 (5)0.0015 (6)
C60.0102 (7)0.0103 (7)0.0150 (8)0.0003 (6)0.0061 (6)0.0024 (6)
C70.0097 (7)0.0110 (7)0.0148 (8)0.0007 (6)0.0056 (6)0.0002 (6)
C80.0065 (6)0.0098 (7)0.0120 (7)0.0010 (5)0.0051 (5)0.0001 (6)
C90.0083 (7)0.0102 (7)0.0116 (7)0.0003 (5)0.0042 (6)0.0017 (6)
C100.0083 (7)0.0079 (7)0.0129 (7)0.0002 (5)0.0045 (6)0.0006 (6)
C110.0083 (7)0.0092 (7)0.0115 (7)0.0001 (5)0.0043 (5)0.0007 (6)
C120.0088 (7)0.0101 (7)0.0111 (7)0.0003 (5)0.0046 (6)0.0004 (6)
C130.0091 (7)0.0097 (7)0.0123 (7)0.0005 (5)0.0040 (6)0.0014 (6)
C140.0083 (7)0.0100 (7)0.0142 (8)0.0013 (5)0.0050 (6)0.0015 (6)
C150.0121 (7)0.0100 (7)0.0142 (8)0.0011 (6)0.0059 (6)0.0022 (6)
C160.0146 (8)0.0137 (8)0.0122 (8)0.0025 (6)0.0042 (6)0.0007 (6)
C170.0099 (7)0.0149 (8)0.0127 (8)0.0016 (6)0.0047 (6)0.0018 (6)
C180.0131 (7)0.0116 (7)0.0135 (8)0.0012 (6)0.0034 (6)0.0013 (6)
C190.0076 (7)0.0140 (7)0.0107 (7)0.0002 (6)0.0023 (5)0.0004 (6)
C200.0115 (7)0.0112 (7)0.0128 (8)0.0014 (6)0.0034 (6)0.0005 (6)
C210.0110 (7)0.0104 (7)0.0125 (8)0.0004 (6)0.0037 (6)0.0004 (6)
C220.0076 (7)0.0122 (7)0.0118 (7)0.0014 (6)0.0029 (6)0.0014 (6)
C230.0121 (8)0.0115 (7)0.0207 (9)0.0004 (6)0.0061 (6)0.0021 (6)
C240.0110 (7)0.0130 (8)0.0205 (9)0.0023 (6)0.0052 (6)0.0023 (7)
C250.0133 (8)0.0148 (8)0.0140 (8)0.0028 (6)0.0035 (6)0.0002 (6)
C260.0115 (7)0.0136 (8)0.0151 (8)0.0010 (6)0.0016 (6)0.0038 (6)
C270.0093 (7)0.0129 (7)0.0146 (8)0.0003 (6)0.0041 (6)0.0001 (6)
C280.0075 (7)0.0117 (7)0.0140 (8)0.0003 (6)0.0048 (6)0.0022 (6)
C290.0115 (7)0.0121 (7)0.0197 (9)0.0027 (6)0.0074 (6)0.0050 (6)
C300.0093 (7)0.0128 (8)0.0176 (8)0.0016 (6)0.0046 (6)0.0036 (6)
C310.0092 (7)0.0139 (8)0.0125 (8)0.0004 (6)0.0041 (6)0.0013 (6)
C320.0067 (7)0.0116 (7)0.0130 (7)0.0012 (5)0.0050 (6)0.0011 (6)
C330.0097 (7)0.0142 (8)0.0125 (8)0.0006 (6)0.0055 (6)0.0020 (6)
Geometric parameters (Å, º) top
Cu1—O11.9286 (14)C6—C71.398 (2)
Cu1—N51.9654 (15)C6—H60.9500
Cu1—O5i1.9786 (13)C7—H70.9500
Cu1—O6ii2.1160 (15)C8—C91.398 (2)
Cu1—O72.1563 (14)C8—C131.403 (2)
Cu2—N11.8860 (16)C9—C101.393 (2)
Cu2—N4iii1.8945 (16)C9—H90.9500
Cu2—O32.2266 (14)C10—C111.395 (2)
N1—C171.327 (2)C10—C141.509 (2)
N1—C161.386 (2)C11—C121.398 (2)
N2—C171.356 (2)C11—H110.9500
N2—C181.392 (2)C12—C131.398 (2)
N2—C191.424 (2)C12—C151.520 (2)
N3—C271.358 (2)C13—H130.9500
N3—C261.385 (2)C16—C181.360 (2)
N3—C221.429 (2)C16—H160.9500
N4—C271.326 (2)C17—H170.9500
N4—C251.384 (2)C18—H180.9500
N4—Cu2iv1.8945 (16)C19—C241.391 (2)
N5—C281.320 (2)C19—C201.398 (2)
N5—C301.378 (2)C20—C211.395 (2)
N6—C281.355 (2)C20—H200.9500
N6—C291.382 (2)C21—C221.391 (2)
N6—C321.424 (2)C21—H210.9500
O1—C11.274 (2)C22—C231.394 (2)
O2—C11.249 (2)C23—C241.384 (2)
O3—C151.261 (2)C23—H230.9500
O4—C151.260 (2)C24—H240.9500
O5—C141.269 (2)C25—C261.363 (2)
O5—Cu1i1.9786 (13)C25—H250.9500
O6—C141.249 (2)C26—H260.9500
O6—Cu1v2.1160 (15)C27—H270.9500
O7—H7A0.8400C28—H280.9500
O7—H7B0.8688C29—C301.359 (2)
C1—C21.509 (2)C29—H290.9500
C2—C31.397 (2)C30—H300.9500
C2—C71.398 (2)C31—C33vi1.390 (2)
C3—C41.390 (2)C31—C321.392 (2)
C3—H30.9500C31—H310.9500
C4—C51.402 (2)C32—C331.394 (2)
C4—H40.9500C33—C31vi1.390 (2)
C5—C61.405 (2)C33—H330.9500
C5—C81.486 (2)
O1—Cu1—N5170.66 (7)C10—C11—H11119.8
O1—Cu1—O5i87.05 (6)C12—C11—H11119.8
N5—Cu1—O5i87.73 (6)C11—C12—C13119.22 (16)
O1—Cu1—O6ii99.74 (6)C11—C12—C15120.13 (15)
N5—Cu1—O6ii89.57 (6)C13—C12—C15120.57 (15)
O5i—Cu1—O6ii128.25 (6)C12—C13—C8121.02 (16)
O1—Cu1—O787.37 (6)C12—C13—H13119.5
N5—Cu1—O792.46 (6)C8—C13—H13119.5
O5i—Cu1—O7144.84 (6)O6—C14—O5127.06 (17)
O6ii—Cu1—O786.91 (5)O6—C14—C10116.96 (15)
N1—Cu2—N4iii165.39 (7)O5—C14—C10115.98 (16)
N1—Cu2—O398.20 (6)O4—C15—O3124.64 (17)
N4iii—Cu2—O395.78 (6)O4—C15—C12117.66 (16)
C17—N1—C16106.65 (15)O3—C15—C12117.69 (15)
C17—N1—Cu2124.77 (13)C18—C16—N1109.32 (16)
C16—N1—Cu2128.14 (13)C18—C16—H16125.3
C17—N2—C18107.55 (15)N1—C16—H16125.3
C17—N2—C19126.68 (15)N1—C17—N2110.43 (16)
C18—N2—C19125.51 (15)N1—C17—H17124.8
C27—N3—C26107.33 (15)N2—C17—H17124.8
C27—N3—C22127.24 (15)C16—C18—N2106.04 (16)
C26—N3—C22125.06 (15)C16—C18—H18127.0
C27—N4—C25106.46 (15)N2—C18—H18127.0
C27—N4—Cu2iv130.66 (14)C24—C19—C20120.52 (16)
C25—N4—Cu2iv122.63 (12)C24—C19—N2118.32 (16)
C28—N5—C30106.92 (14)C20—C19—N2121.15 (16)
C28—N5—Cu1126.42 (12)C21—C20—C19119.73 (16)
C30—N5—Cu1126.65 (12)C21—C20—H20120.1
C28—N6—C29107.09 (14)C19—C20—H20120.1
C28—N6—C32126.76 (15)C22—C21—C20119.20 (16)
C29—N6—C32126.15 (15)C22—C21—H21120.4
C1—O1—Cu1132.56 (12)C20—C21—H21120.4
C15—O3—Cu2127.17 (13)C21—C22—C23120.99 (16)
C14—O5—Cu1i126.98 (12)C21—C22—N3121.62 (16)
C14—O6—Cu1v137.10 (12)C23—C22—N3117.38 (15)
Cu1—O7—H7A109.5C24—C23—C22119.72 (17)
Cu1—O7—H7B98.0C24—C23—H23120.1
H7A—O7—H7B113.8C22—C23—H23120.1
O2—C1—O1125.82 (16)C23—C24—C19119.82 (17)
O2—C1—C2120.22 (15)C23—C24—H24120.1
O1—C1—C2113.93 (15)C19—C24—H24120.1
C3—C2—C7119.06 (15)C26—C25—N4109.24 (16)
C3—C2—C1119.37 (15)C26—C25—H25125.4
C7—C2—C1121.56 (15)N4—C25—H25125.4
C4—C3—C2120.17 (16)C25—C26—N3106.30 (16)
C4—C3—H3119.9C25—C26—H26126.9
C2—C3—H3119.9N3—C26—H26126.9
C3—C4—C5121.47 (16)N4—C27—N3110.67 (16)
C3—C4—H4119.3N4—C27—H27124.7
C5—C4—H4119.3N3—C27—H27124.7
C4—C5—C6118.11 (15)N5—C28—N6110.56 (15)
C4—C5—C8119.00 (15)N5—C28—H28124.7
C6—C5—C8122.86 (15)N6—C28—H28124.7
C7—C6—C5120.48 (16)C30—C29—N6106.55 (15)
C7—C6—H6119.8C30—C29—H29126.7
C5—C6—H6119.8N6—C29—H29126.7
C6—C7—C2120.68 (16)C29—C30—N5108.87 (15)
C6—C7—H7119.7C29—C30—H30125.6
C2—C7—H7119.7N5—C30—H30125.6
C9—C8—C13118.67 (15)C33vi—C31—C32119.85 (16)
C9—C8—C5119.87 (15)C33vi—C31—H31120.1
C13—C8—C5121.37 (15)C32—C31—H31120.1
C10—C9—C8120.80 (16)C31—C32—C33120.25 (15)
C10—C9—H9119.6C31—C32—N6119.31 (16)
C8—C9—H9119.6C33—C32—N6120.44 (15)
C9—C10—C11119.87 (16)C31vi—C33—C32119.90 (16)
C9—C10—C14119.34 (15)C31vi—C33—H33120.1
C11—C10—C14120.79 (15)C32—C33—H33120.1
C10—C11—C12120.31 (15)
N4iii—Cu2—N1—C17146.0 (2)C11—C12—C15—O45.9 (3)
O3—Cu2—N1—C1717.12 (17)C13—C12—C15—O4170.78 (17)
N4iii—Cu2—N1—C1625.3 (4)C11—C12—C15—O3174.94 (16)
O3—Cu2—N1—C16171.60 (16)C13—C12—C15—O38.4 (3)
O5i—Cu1—N5—C28169.93 (16)C17—N1—C16—C180.1 (2)
O6ii—Cu1—N5—C2841.62 (16)Cu2—N1—C16—C18172.67 (13)
O7—Cu1—N5—C2845.27 (16)C16—N1—C17—N20.4 (2)
O5i—Cu1—N5—C308.66 (16)Cu2—N1—C17—N2172.42 (12)
O6ii—Cu1—N5—C30136.97 (16)C18—N2—C17—N10.8 (2)
O7—Cu1—N5—C30136.15 (16)C19—N2—C17—N1173.54 (16)
O5i—Cu1—O1—C1180.0 (2)N1—C16—C18—N20.6 (2)
O6ii—Cu1—O1—C151.6 (2)C17—N2—C18—C160.9 (2)
O7—Cu1—O1—C134.8 (2)C19—N2—C18—C16173.57 (16)
N1—Cu2—O3—C1557.82 (15)C17—N2—C19—C24149.86 (18)
N4iii—Cu2—O3—C15126.41 (15)C18—N2—C19—C2423.5 (3)
Cu1—O1—C1—O28.6 (3)C17—N2—C19—C2029.4 (3)
Cu1—O1—C1—C2173.20 (14)C18—N2—C19—C20157.17 (17)
O2—C1—C2—C3178.45 (17)C24—C19—C20—C210.4 (3)
O1—C1—C2—C30.2 (2)N2—C19—C20—C21178.83 (16)
O2—C1—C2—C70.7 (3)C19—C20—C21—C221.4 (3)
O1—C1—C2—C7178.96 (17)C20—C21—C22—C231.1 (3)
C7—C2—C3—C40.3 (3)C20—C21—C22—N3178.56 (16)
C1—C2—C3—C4179.44 (16)C27—N3—C22—C2143.5 (3)
C2—C3—C4—C51.1 (3)C26—N3—C22—C21144.46 (19)
C3—C4—C5—C61.4 (3)C27—N3—C22—C23136.17 (19)
C3—C4—C5—C8176.59 (16)C26—N3—C22—C2335.9 (3)
C4—C5—C6—C70.4 (3)C21—C22—C23—C240.3 (3)
C8—C5—C6—C7177.56 (17)N3—C22—C23—C24179.93 (17)
C5—C6—C7—C21.0 (3)C22—C23—C24—C191.3 (3)
C3—C2—C7—C61.3 (3)C20—C19—C24—C230.9 (3)
C1—C2—C7—C6179.54 (17)N2—C19—C24—C23179.78 (17)
C4—C5—C8—C939.6 (2)C27—N4—C25—C260.0 (2)
C6—C5—C8—C9142.53 (18)Cu2iv—N4—C25—C26174.73 (13)
C4—C5—C8—C13137.15 (18)N4—C25—C26—N30.1 (2)
C6—C5—C8—C1340.8 (3)C27—N3—C26—C250.1 (2)
C13—C8—C9—C103.1 (3)C22—N3—C26—C25173.52 (16)
C5—C8—C9—C10173.64 (16)C25—N4—C27—N30.0 (2)
C8—C9—C10—C110.7 (3)Cu2iv—N4—C27—N3174.23 (13)
C8—C9—C10—C14179.51 (16)C26—N3—C27—N40.1 (2)
C9—C10—C11—C122.0 (3)C22—N3—C27—N4173.32 (16)
C14—C10—C11—C12177.78 (16)C30—N5—C28—N60.2 (2)
C10—C11—C12—C132.2 (3)Cu1—N5—C28—N6179.01 (12)
C10—C11—C12—C15178.92 (16)C29—N6—C28—N50.4 (2)
C11—C12—C13—C80.3 (3)C32—N6—C28—N5179.32 (16)
C15—C12—C13—C8176.44 (16)C28—N6—C29—C300.4 (2)
C9—C8—C13—C122.9 (3)C32—N6—C29—C30179.29 (17)
C5—C8—C13—C12173.82 (16)N6—C29—C30—N50.3 (2)
Cu1v—O6—C14—O517.6 (3)C28—N5—C30—C290.1 (2)
Cu1v—O6—C14—C10161.66 (13)Cu1—N5—C30—C29178.73 (13)
Cu1i—O5—C14—O632.0 (3)C33vi—C31—C32—C330.7 (3)
Cu1i—O5—C14—C10148.66 (12)C33vi—C31—C32—N6178.97 (16)
C9—C10—C14—O625.3 (2)C28—N6—C32—C31157.00 (18)
C11—C10—C14—O6154.48 (17)C29—N6—C32—C3122.7 (3)
C9—C10—C14—O5155.36 (16)C28—N6—C32—C3323.3 (3)
C11—C10—C14—O524.9 (2)C29—N6—C32—C33157.00 (18)
Cu2—O3—C15—O4117.94 (19)C31—C32—C33—C31vi0.7 (3)
Cu2—O3—C15—C1263.0 (2)N6—C32—C33—C31vi178.96 (16)
Symmetry codes: (i) x+1, y, z+2; (ii) x1, y, z; (iii) x1, y+1/2, z+1/2; (iv) x+1, y+1/2, z1/2; (v) x+1, y, z; (vi) x1, y, z+3.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7B···O20.871.882.702 (2)158
O7—H7A···O4vii0.841.902.712 (2)162
Symmetry code: (vii) x1, y, z+1.
Bond valence analysis of the oxidation states of the copper cations in complex (I). What do the bold values indicate? Please clarify "BVS based CuII,I" top
Bond type/BVSBond length (Å)BV for CuIIBV for CuI
Cu1—O11.9286 (14)0.4900.376
Cu1—N51.9654 (15)0.5310.345
Cu1—O5i1.9786 (13)0.4280.328
Cu1—O6ii2.1160 (15)0.2960.227
Cu1—O72.1563 (14)0.2650.204
BVS based CuII,I2.0101.479
Cu2—N11.8860 (16)0.6580.427
Cu2—N4iii1.8945 (16)0.6120.417
Cu2—O32.2266 (14)0.2190.168
BVS based CuII,I1.5191.011
Symmetry codes: (i) -x+1, -y, -z+2; (ii) x-1, y, z; (iii) x-1, -y+1/2, z+1/2.
 

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