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The Cu atom in the title compound, [Cu(C6H6N2O)2(H2O)4](C6H2N3O7)2, exists in an all trans-O4N2Cu octa­hedron; the anion inter­acts indirectly with the cation through the coordinated water mol­ecules. Hydrogen bonds link the cations and anions into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806009500/bt2031sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806009500/bt2031Isup2.hkl
Contains datablock I

CCDC reference: 604986

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.047
  • wR factor = 0.141
  • Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N7
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT213_ALERT_2_C Atom O9 has ADP max/min Ratio ............. 3.10 prolat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.64 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.51 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 - C13 .. 5.41 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O15 - N8 .. 6.67 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O4W .. 5.54 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N1 .. 5.82 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N9 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.06 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.94 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.51 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O10 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: LEAST SQUARES in XSCANS; data reduction: REDUCE in XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXL97.

Tetraaquabis(3-pyridinecarboxamide-κN)copper(II) bis(2,4,6-trinitrophenolate) top
Crystal data top
[Cu(C6H6N2O)2(H2O)4]·(C6H2N3O7)2Z = 2
Mr = 836.07F(000) = 854
Triclinic, P1Dx = 1.740 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.154 (1) ÅCell parameters from 25 reflections
b = 14.360 (2) Åθ = 3.8–16.7°
c = 15.704 (2) ŵ = 0.79 mm1
α = 84.85 (1)°T = 295 K
β = 88.61 (1)°Block, blue
γ = 83.31 (1)°0.50 × 0.40 × 0.30 mm
V = 1595.7 (4) Å3
Data collection top
Siemens P4 four-circle
diffractometer
4260 reflections with I > 2σ(I)
Radiation source: medium-focus sealed tubeRint = 0.014
Graphite monochromatorθmax = 25.0°, θmin = 1.9°
ω scansh = 88
Absorption correction: ψ scan
(North et al., 1968)
k = 1617
Tmin = 0.693, Tmax = 0.797l = 018
6306 measured reflections3 standard reflections every 97 reflections
5613 independent reflections intensity decay: 4.4%
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.141H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0855P)2 + 0.8133P]
where P = (Fo2 + 2Fc2)/3
5613 reflections(Δ/σ)max = 0.001
476 parametersΔρmax = 1.15 e Å3
0 restraintsΔρmin = 1.04 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.74338 (6)0.50244 (3)0.74779 (2)0.0235 (2)
O10.7665 (4)0.5475 (2)1.1617 (1)0.033 (1)
O20.7547 (4)0.4208 (2)0.3423 (2)0.038 (1)
O31.0290 (5)0.2267 (2)0.8039 (2)0.049 (1)
O41.0067 (6)0.1582 (2)0.9688 (2)0.072 (1)
O51.2044 (5)0.0349 (2)0.9927 (2)0.065 (1)
O61.1969 (5)0.2085 (2)0.8047 (2)0.068 (1)
O71.0834 (6)0.1750 (2)0.6779 (2)0.076 (1)
O80.9263 (8)0.1383 (3)0.5697 (2)0.109 (2)
O90.9245 (9)0.2512 (3)0.6406 (2)0.129 (2)
O100.6427 (4)0.7734 (2)0.7170 (2)0.044 (1)
O110.7470 (6)0.7646 (2)0.8830 (2)0.076 (1)
O120.5224 (5)0.8455 (2)0.9473 (2)0.059 (1)
O130.5032 (6)1.1800 (2)0.8329 (2)0.074 (1)
O140.4951 (8)1.2091 (2)0.6968 (2)0.096 (2)
O150.6963 (8)0.9444 (4)0.5200 (3)0.110 (2)
O160.5080 (9)0.8435 (3)0.5532 (2)0.110 (2)
O1w0.9714 (3)0.4086 (2)0.7338 (1)0.028 (1)
O2w0.5307 (4)0.3975 (2)0.7296 (2)0.034 (1)
O3w0.5266 (3)0.6034 (2)0.7642 (1)0.028 (1)
O4w0.9338 (4)0.6186 (2)0.7681 (2)0.034 (1)
N10.7389 (4)0.4659 (2)0.8763 (2)0.026 (1)
N20.7956 (5)0.6623 (2)1.0586 (2)0.043 (1)
N30.7431 (4)0.5326 (2)0.6187 (2)0.026 (1)
N40.7952 (6)0.3128 (2)0.4527 (2)0.052 (1)
N51.0991 (6)0.0893 (2)0.9455 (2)0.047 (1)
N61.1279 (5)0.1527 (2)0.7477 (3)0.048 (1)
N70.9552 (6)0.1692 (2)0.6358 (2)0.050 (1)
N80.5936 (7)0.9027 (3)0.5719 (2)0.060 (1)
N90.5124 (6)1.1538 (2)0.7614 (2)0.052 (1)
N100.6225 (5)0.8313 (2)0.8855 (2)0.043 (1)
C10.7252 (5)0.3764 (2)0.9068 (2)0.030 (1)
C20.7214 (5)0.3482 (2)0.9927 (2)0.035 (1)
C30.7348 (5)0.4140 (2)1.0508 (2)0.030 (1)
C40.7505 (4)0.5062 (2)1.0206 (2)0.023 (1)
C50.7507 (5)0.5298 (2)0.9329 (2)0.026 (1)
C60.7703 (5)0.5755 (2)1.0852 (2)0.027 (1)
C70.7288 (5)0.6208 (2)0.5819 (2)0.034 (1)
C80.7277 (6)0.6420 (3)0.4950 (2)0.040 (1)
C90.7436 (5)0.5693 (3)0.4420 (2)0.035 (1)
C100.7566 (5)0.4781 (2)0.4785 (2)0.026 (1)
C110.7568 (5)0.4616 (2)0.5670 (2)0.027 (1)
C120.7691 (5)0.4005 (2)0.4195 (2)0.029 (1)
C131.0360 (4)0.1354 (1)0.7907 (1)0.038 (1)
C141.0851 (4)0.0681 (1)0.8581 (1)0.035 (1)
C151.1129 (4)0.0267 (1)0.8440 (1)0.036 (1)
C161.0916 (4)0.0543 (1)0.7625 (1)0.035 (1)
C171.0425 (4)0.0130 (2)0.6951 (1)0.038 (1)
C181.0147 (4)0.1079 (1)0.7092 (1)0.037 (1)
C190.6113 (4)0.8645 (1)0.7285 (1)0.035 (1)
C200.5883 (4)0.9299 (1)0.6576 (1)0.038 (1)
C210.5544 (4)1.0254 (1)0.6686 (1)0.040 (1)
C220.5435 (4)1.0555 (1)0.7504 (1)0.035 (1)
C230.5665 (4)0.9902 (1)0.8213 (1)0.034 (1)
C240.6004 (4)0.8947 (1)0.8103 (1)0.033 (1)
H1w10.94540.35380.75140.033*
H1w21.06130.42260.76280.033*
H2w10.43100.41210.75840.040*
H2w20.57840.34220.74680.040*
H3w10.43670.59630.73180.034*
H3w20.56290.65730.75160.034*
H4w10.87840.67200.74980.041*
H4w21.03710.60800.74080.041*
H2n10.81020.70161.09460.051*
H2n20.79750.67931.00530.051*
H4n10.80250.26800.42040.063*
H4n20.80470.30080.50650.063*
H10.71790.33170.86810.037*
H20.71010.28581.01160.042*
H30.73320.39651.10920.036*
H50.75930.59200.91260.031*
H70.71920.67010.61700.041*
H80.71640.70430.47190.048*
H90.74540.58190.38290.042*
H110.76660.39990.59150.032*
H151.14580.07180.88900.044*
H171.02820.00540.64060.045*
H210.53901.06910.62110.048*
H230.55921.01030.87600.041*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0351 (2)0.0219 (2)0.0131 (2)0.0001 (2)0.0010 (2)0.0037 (1)
O10.046 (2)0.038 (1)0.018 (1)0.010 (1)0.001 (1)0.004 (1)
O20.047 (2)0.048 (2)0.020 (1)0.003 (1)0.003 (1)0.011 (1)
O30.088 (2)0.021 (1)0.037 (2)0.002 (1)0.001 (2)0.005 (1)
O40.136 (3)0.033 (2)0.042 (2)0.007 (2)0.018 (2)0.011 (1)
O50.092 (3)0.059 (2)0.044 (2)0.006 (2)0.024 (2)0.004 (2)
O60.092 (3)0.028 (2)0.081 (2)0.004 (2)0.009 (2)0.005 (2)
O70.112 (3)0.047 (2)0.071 (2)0.002 (2)0.012 (2)0.033 (2)
O80.210 (5)0.062 (2)0.048 (2)0.017 (3)0.033 (3)0.006 (2)
O90.279 (7)0.038 (2)0.065 (2)0.024 (3)0.081 (3)0.008 (2)
O100.072 (2)0.020 (1)0.039 (2)0.001 (1)0.001 (1)0.005 (1)
O110.129 (3)0.048 (2)0.040 (2)0.033 (2)0.010 (2)0.002 (1)
O120.082 (2)0.056 (2)0.038 (2)0.010 (2)0.013 (2)0.006 (1)
O130.136 (3)0.035 (2)0.052 (2)0.006 (2)0.003 (2)0.019 (2)
O140.203 (5)0.023 (2)0.059 (2)0.006 (2)0.000 (3)0.000 (2)
O150.133 (4)0.142 (4)0.056 (2)0.013 (3)0.017 (3)0.023 (3)
O160.218 (6)0.066 (3)0.054 (2)0.038 (3)0.037 (3)0.016 (2)
O1w0.036 (1)0.025 (1)0.022 (1)0.002 (1)0.003 (1)0.005 (1)
O2w0.041 (1)0.027 (1)0.034 (1)0.005 (1)0.001 (1)0.005 (1)
O3w0.034 (1)0.027 (1)0.024 (1)0.002 (1)0.003 (1)0.003 (1)
O4w0.038 (1)0.030 (1)0.036 (1)0.003 (1)0.004 (1)0.005 (1)
N10.033 (2)0.023 (1)0.021 (1)0.000 (1)0.001 (1)0.004 (1)
N20.079 (3)0.029 (2)0.023 (2)0.011 (2)0.006 (2)0.006 (1)
N30.035 (2)0.025 (1)0.018 (1)0.000 (1)0.001 (1)0.005 (1)
N40.099 (3)0.034 (2)0.024 (2)0.002 (2)0.007 (2)0.011 (1)
N50.076 (3)0.033 (2)0.035 (2)0.017 (2)0.003 (2)0.003 (2)
N60.055 (2)0.028 (2)0.064 (2)0.004 (2)0.005 (2)0.017 (2)
N70.072 (3)0.038 (2)0.040 (2)0.000 (2)0.013 (2)0.006 (2)
N80.109 (4)0.037 (2)0.033 (2)0.002 (2)0.011 (2)0.001 (2)
N90.082 (3)0.023 (2)0.053 (2)0.005 (2)0.001 (2)0.007 (2)
N100.069 (2)0.027 (2)0.031 (2)0.003 (2)0.004 (2)0.002 (1)
C10.041 (2)0.025 (2)0.026 (2)0.003 (2)0.000 (2)0.006 (1)
C20.052 (2)0.025 (2)0.026 (2)0.005 (2)0.005 (2)0.000 (1)
C30.039 (2)0.030 (2)0.020 (2)0.002 (2)0.002 (1)0.001 (1)
C40.024 (2)0.028 (2)0.017 (2)0.001 (1)0.000 (1)0.002 (1)
C50.031 (2)0.025 (2)0.021 (2)0.002 (1)0.001 (1)0.003 (1)
C60.029 (2)0.032 (2)0.020 (2)0.000 (1)0.002 (1)0.005 (1)
C70.051 (2)0.027 (2)0.024 (2)0.003 (2)0.001 (2)0.005 (1)
C80.065 (3)0.028 (2)0.025 (2)0.000 (2)0.002 (2)0.001 (1)
C90.049 (2)0.039 (2)0.017 (2)0.001 (2)0.002 (2)0.002 (1)
C100.027 (2)0.034 (2)0.018 (2)0.003 (1)0.001 (1)0.007 (1)
C110.036 (2)0.025 (2)0.019 (2)0.002 (1)0.002 (1)0.004 (1)
C120.029 (2)0.039 (2)0.021 (2)0.004 (2)0.001 (1)0.009 (1)
C130.041 (2)0.035 (2)0.037 (2)0.003 (2)0.002 (2)0.006 (2)
C140.046 (2)0.028 (2)0.032 (2)0.006 (2)0.001 (2)0.007 (2)
C150.043 (2)0.025 (2)0.040 (2)0.004 (2)0.000 (2)0.004 (2)
C160.041 (2)0.020 (2)0.045 (2)0.003 (2)0.002 (2)0.012 (2)
C170.044 (2)0.034 (2)0.037 (2)0.004 (2)0.000 (2)0.013 (2)
C180.044 (2)0.031 (2)0.036 (2)0.002 (2)0.002 (2)0.004 (2)
C190.040 (2)0.029 (2)0.036 (2)0.004 (2)0.000 (2)0.003 (2)
C200.054 (2)0.029 (2)0.032 (2)0.000 (2)0.007 (2)0.006 (2)
C210.056 (3)0.026 (2)0.036 (2)0.002 (2)0.003 (2)0.002 (2)
C220.047 (2)0.017 (2)0.042 (2)0.004 (2)0.003 (2)0.006 (1)
C230.043 (2)0.026 (2)0.033 (2)0.003 (2)0.001 (2)0.007 (2)
C240.042 (2)0.025 (2)0.031 (2)0.001 (2)0.003 (2)0.000 (1)
Geometric parameters (Å, º) top
Cu1—O1w2.013 (2)C8—C91.385 (5)
Cu1—O2w2.302 (2)C9—C101.375 (5)
Cu1—O3w2.024 (2)C10—C111.390 (4)
Cu1—O4w2.321 (2)C10—C121.505 (4)
Cu1—N12.040 (3)C13—C141.3900
Cu1—N32.034 (3)C13—C181.3900
O1—C61.233 (4)C14—C151.3900
O2—C121.226 (4)C15—C161.3900
O3—C131.340 (3)C16—C171.3900
O4—N51.205 (5)C17—C181.3900
O5—N51.230 (4)C19—C201.3900
O6—N61.220 (5)C19—C241.3900
O7—N61.228 (5)C20—C211.3900
O8—N71.196 (5)C21—C221.3900
O9—N71.181 (5)C22—C231.3900
O10—C191.329 (3)C23—C241.3900
O11—N101.232 (4)O1w—H1w10.85
O12—N101.210 (4)O1w—H1w20.85
O13—N91.214 (4)O2w—H2w10.85
O14—N91.231 (5)O2w—H2w20.85
O15—N81.244 (6)O3w—H3w10.85
O16—N81.167 (5)O3w—H3w20.85
N1—C11.344 (4)O4w—H4w10.85
N1—C51.344 (4)O4w—H4w20.85
N2—C61.310 (4)N2—H2n10.85
N3—C71.338 (4)N2—H2n20.85
N3—C111.352 (4)N4—H4n10.85
N4—C121.313 (5)N4—H4n20.85
N5—C141.440 (4)C1—H10.93
N6—C161.445 (3)C2—H20.93
N7—C181.428 (4)C3—H30.93
N8—C201.432 (4)C5—H50.93
N9—C221.428 (3)C7—H70.93
N10—C241.424 (3)C8—H80.93
C1—C21.374 (5)C9—H90.93
C2—C31.384 (5)C11—H110.93
C3—C41.381 (5)C15—H150.93
C4—C51.388 (4)C17—H170.93
C4—C61.504 (4)C21—H210.93
C7—C81.372 (5)C23—H230.93
O1w—Cu1—O2w94.6 (1)C16—C15—C14120.0
O1w—Cu1—O3w175.9 (1)C15—C16—C17120.0
O1w—Cu1—O4w90.7 (1)C15—C16—N6119.6 (2)
O1w—Cu1—N190.5 (1)C17—C16—N6120.3 (2)
O1w—Cu1—N388.6 (1)C18—C17—C16120.0
O2w—Cu1—O3w89.4 (1)C17—C18—C13120.0
O2w—Cu1—O4w174.6 (1)C17—C18—N7114.4 (2)
O2w—Cu1—N189.6 (1)C13—C18—N7125.5 (2)
O2w—Cu1—N387.7 (1)O10—C19—C20119.3 (2)
O3w—Cu1—O4w85.2 (1)O10—C19—C24120.7 (2)
O3w—Cu1—N189.0 (1)C20—C19—C24120.0
O3w—Cu1—N392.1 (1)C21—C20—C19120.0
O4w—Cu1—N190.2 (1)C21—C20—N8117.6 (2)
O4w—Cu1—N392.6 (1)C19—C20—N8122.4 (2)
N1—Cu1—N3177.1 (1)C20—C21—C22120.0
C1—N1—C5118.0 (3)C21—C22—C23120.0
C1—N1—Cu1120.6 (2)C21—C22—N9119.9 (2)
C5—N1—Cu1121.3 (2)C23—C22—N9120.1 (2)
C7—N3—C11117.8 (3)C24—C23—C22120.0
C7—N3—Cu1122.6 (2)C23—C24—C19120.0
C11—N3—Cu1119.6 (2)C23—C24—N10117.3 (2)
O4—N5—O5123.4 (4)C19—C24—N10122.7 (2)
O4—N5—C14118.8 (3)Cu1—O1w—H1w1109.5
O5—N5—C14117.8 (3)Cu1—O1w—H1w2109.5
O6—N6—O7123.9 (3)H1w1—O1w—H1w2109.5
O6—N6—C16119.0 (3)Cu1—O2w—H2w1109.5
O7—N6—C16117.1 (3)Cu1—O2w—H2w2109.5
O9—N7—O8118.7 (4)H2w1—O2w—H2w2109.5
O9—N7—C18120.3 (3)Cu1—O3w—H3w1109.5
O8—N7—C18120.9 (3)Cu1—O3w—H3w2109.5
O16—N8—O15122.6 (5)H3w1—O3w—H3w2109.5
O16—N8—C20121.0 (4)Cu1—O4w—H4w1109.5
O15—N8—C20116.4 (4)Cu1—O4w—H4w2109.5
O13—N9—O14122.3 (3)H4w1—O4w—H4w2109.5
O13—N9—C22119.8 (3)C6—N2—H2n1120.0
O14—N9—C22117.9 (3)C6—N2—H2n2120.0
O12—N10—O11123.9 (3)H2n1—N2—H2n2120.0
O12—N10—C24119.6 (3)C12—N4—H4n1120.0
O11—N10—C24116.4 (3)C12—N4—H4n2120.0
N1—C1—C2122.9 (3)H4n1—N4—H4n2120.0
C1—C2—C3118.9 (3)N1—C1—H1118.6
C4—C3—C2119.0 (3)C2—C1—H1118.6
C3—C4—C5118.8 (3)C1—C2—H2120.5
C3—C4—C6117.7 (3)C3—C2—H2120.5
C5—C4—C6123.4 (3)C4—C3—H3120.5
N1—C5—C4122.3 (3)C2—C3—H3120.5
O1—C6—N2122.4 (3)N1—C5—H5118.8
O1—C6—C4118.3 (3)C4—C5—H5118.8
N2—C6—C4119.3 (3)N3—C7—H7118.5
N3—C7—C8123.1 (3)C8—C7—H7118.5
C7—C8—C9119.1 (3)C7—C8—H8120.4
C10—C9—C8118.7 (3)C9—C8—H8120.4
C9—C10—C11119.2 (3)C10—C9—H9120.6
C9—C10—C12117.7 (3)C8—C9—H9120.6
C11—C10—C12123.1 (3)N3—C11—H11119.0
N3—C11—C10122.1 (3)C10—C11—H11119.0
O2—C12—N4122.1 (3)C16—C15—H15120.0
O2—C12—C10119.2 (3)C14—C15—H15120.0
N4—C12—C10118.7 (3)C18—C17—H17120.0
O3—C13—C14118.8 (2)C16—C17—H17120.0
O3—C13—C18120.8 (2)C20—C21—H21120.0
C14—C13—C18120.0C22—C21—H21120.0
C15—C14—C13120.0C24—C23—H23120.0
C15—C14—N5115.9 (2)C22—C23—H23120.0
C13—C14—N5124.0 (2)
O1w—Cu1—N1—C157.9 (3)O4—N5—C14—C1326.6 (5)
O3w—Cu1—N1—C1126.2 (3)O5—N5—C14—C13154.1 (3)
O2w—Cu1—N1—C136.7 (3)C13—C14—C15—C160.0
O4w—Cu1—N1—C1148.6 (3)N5—C14—C15—C16176.4 (3)
O1w—Cu1—N1—C5121.6 (3)C14—C15—C16—C170.0
O3w—Cu1—N1—C554.3 (3)C14—C15—C16—N6177.6 (3)
O2w—Cu1—N1—C5143.7 (3)O6—N6—C16—C158.2 (5)
O4w—Cu1—N1—C530.9 (3)O7—N6—C16—C15170.6 (3)
O1w—Cu1—N3—C7131.5 (3)O6—N6—C16—C17169.4 (3)
O3w—Cu1—N3—C744.5 (3)O7—N6—C16—C1711.8 (5)
O2w—Cu1—N3—C7133.8 (3)C15—C16—C17—C180.0
O4w—Cu1—N3—C740.8 (3)N6—C16—C17—C18177.6 (3)
O1w—Cu1—N3—C1148.9 (3)C16—C17—C18—C130.0
O3w—Cu1—N3—C11135.2 (3)C16—C17—C18—N7176.9 (3)
O2w—Cu1—N3—C1145.8 (3)O3—C13—C18—C17173.0 (3)
O4w—Cu1—N3—C11139.5 (3)C14—C13—C18—C170.0
C5—N1—C1—C20.5 (5)O3—C13—C18—N710.5 (4)
Cu1—N1—C1—C2180.0 (3)C14—C13—C18—N7176.5 (3)
N1—C1—C2—C30.9 (6)O9—N7—C18—C17178.8 (5)
C1—C2—C3—C40.3 (5)O8—N7—C18—C172.7 (6)
C2—C3—C4—C50.6 (5)O9—N7—C18—C132.1 (6)
C2—C3—C4—C6178.3 (3)O8—N7—C18—C13173.9 (4)
C1—N1—C5—C40.5 (5)O10—C19—C20—C21179.7 (3)
Cu1—N1—C5—C4179.1 (2)C24—C19—C20—C210.0
C3—C4—C5—N11.0 (5)O10—C19—C20—N81.2 (4)
C6—C4—C5—N1177.8 (3)C24—C19—C20—N8178.5 (3)
C3—C4—C6—O11.9 (5)O16—N8—C20—C21130.9 (4)
C5—C4—C6—O1179.3 (3)O15—N8—C20—C2150.4 (5)
C3—C4—C6—N2176.4 (3)O16—N8—C20—C1947.6 (6)
C5—C4—C6—N22.4 (5)O15—N8—C20—C19131.1 (4)
C11—N3—C7—C80.1 (6)C19—C20—C21—C220.0
Cu1—N3—C7—C8179.7 (3)N8—C20—C21—C22178.6 (3)
N3—C7—C8—C90.6 (6)C20—C21—C22—C230.0
C7—C8—C9—C101.2 (6)C20—C21—C22—N9178.8 (3)
C8—C9—C10—C111.1 (5)O13—N9—C22—C21179.9 (4)
C8—C9—C10—C12178.6 (3)O14—N9—C22—C210.4 (5)
C7—N3—C11—C100.1 (5)O13—N9—C22—C231.1 (5)
Cu1—N3—C11—C10179.8 (3)O14—N9—C22—C23179.2 (4)
C9—C10—C11—N30.5 (5)C21—C22—C23—C240.0
C12—C10—C11—N3179.2 (3)N9—C22—C23—C24178.8 (3)
C9—C10—C12—O24.8 (5)C22—C23—C24—C190.0
C11—C10—C12—O2174.9 (3)C22—C23—C24—N10179.9 (3)
C9—C10—C12—N4175.2 (4)O10—C19—C24—C23179.7 (3)
C11—C10—C12—N45.1 (5)C20—C19—C24—C230.0
O3—C13—C14—C15173.2 (3)O10—C19—C24—N100.3 (3)
C18—C13—C14—C150.0C20—C19—C24—N10179.9 (3)
O3—C13—C14—N510.8 (3)O12—N10—C24—C2340.0 (4)
C18—C13—C14—N5176.1 (3)O11—N10—C24—C23139.2 (3)
O4—N5—C14—C15149.6 (3)O12—N10—C24—C19139.9 (3)
O5—N5—C14—C1529.6 (4)O11—N10—C24—C1940.9 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O1i0.851.842.686 (3)172
O1w—H1w1···O30.851.972.731 (3)149
O2w—H2w1···O1ii0.851.942.780 (4)170
O2w—H2w2···O14iii0.852.282.841 (4)124
O3w—H3w1···O2iv0.851.872.720 (3)178
O3w—H3w2···O100.851.862.705 (3)176
O4w—H4w2···O2v0.851.992.826 (4)168
O4w—H4w1···O100.852.142.933 (4)156
N2—H2n1···O3i0.852.363.161 (4)157
N2—H2n2···O110.852.203.014 (4)161
N4—H4n1···O7vi0.852.213.020 (4)159
N4—H4n2···O90.852.313.133 (5)162
Symmetry codes: (i) x+2, y+1, z+2; (ii) x+1, y+1, z+2; (iii) x, y1, z; (iv) x+1, y+1, z+1; (v) x+2, y+1, z+1; (vi) x+2, y, z+1.
 

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