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The crystal structure of the title compound, [Cu(C7H4NO4)2(C6H7NO)2]n, has been studied at 100 (2) K. The structure contains a linear polymeric chain of CuII atoms, which lie on centres of inversion and are doubly bridged by 3-pyridylmethanol mol­ecules. Two coordination positions on each Cu centre are occupied by O atoms from 3-pyridylmethanol, with two other positions occupied by pirid­yl N atoms. Monodentate 2-nitro­benzoate anions bind to Cu in axial positions so that the copper(II) chromophore is trans-[CuO2N2O′2]. The axially bound 2-nitro­benzoate anions form strong intra­molecular O—H...O hydrogen bonds with the OH groups of the 3-pyridylmethanol mol­ecules. The resulting linear chains are held together by weak van der Waals inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011608/sj6056sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011608/sj6056Isup2.hkl
Contains datablock I

CCDC reference: 272107

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.025
  • wR factor = 0.065
  • Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT021_ALERT_1_C Ratio Unique / Expected Reflections too High ... 1.01 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 10 PLAT213_ALERT_2_C Atom O5 has ADP max/min Ratio ............. 3.10 oblate PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.53 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.22 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03
Alert level G REFLE01_ALERT_1_G _reflns_observed_criterion is an old dataname which has been superseded by _reflns_threshold_expression
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2001); cell refinement: CrysAlis RED (Oxford Diffraction, 2001); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP (Johnson, 1965); software used to prepare material for publication: WinGX (Farrugia, 1999).

Bis(3-nitrobenzoato)bis(3-pyridylmethanol-N,O)copper(II) complex top
Crystal data top
[Cu(C7H4NO4)2(C6H7NO)2]Z = 1
Mr = 614.03F(000) = 315
Triclinic, P1Dx = 1.598 Mg m3
a = 6.6920 (13) ÅMo Kα radiation, λ = 0.71073 Å
b = 7.6470 (15) ÅCell parameters from 25 reflections
c = 12.997 (3) Åθ = 3.9–11.6°
α = 83.72 (3)°µ = 0.92 mm1
β = 77.11 (3)°T = 100 K
γ = 80.69 (3)°Prism, blue
V = 637.9 (2) Å30.4 × 0.3 × 0.2 mm
Data collection top
Kuma KM-4 CCD
diffractometer
2788 independent reflections
Radiation source: fine-focus sealed tube2663 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
ω scansθmax = 28.3°, θmin = 3.8°
Absorption correction: part of the refinement model (ΔF)
(COSABS99; Starynowicz, 1999)
h = 88
Tmin = 0.724, Tmax = 0.831k = 106
4407 measured reflectionsl = 1717
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)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065All H-atom parameters refined
S = 1.09 w = 1/[σ2(Fo2) + (0.0342P)2 + 0.2981P]
where P = (Fo2 + 2Fc2)/3
2788 reflections(Δ/σ)max < 0.001
231 parametersΔρmax = 0.32 e Å3
0 restraintsΔρmin = 0.53 e Å3
Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0.00000.00000.00000.00992 (8)
O10.20981 (15)0.02994 (13)0.13387 (8)0.0134 (2)
O20.1009 (2)0.2434 (2)0.20548 (9)0.0255 (3)
O30.8099 (2)0.21625 (13)0.03357 (9)0.0141 (2)
O40.4264 (2)0.3488 (2)0.57250 (9)0.0298 (3)
O50.7544 (2)0.3383 (2)0.62520 (11)0.0432 (4)
N10.5903 (3)0.3110 (2)0.56077 (11)0.0263 (3)
N20.1846 (2)0.17808 (15)0.07894 (9)0.0104 (2)
C10.2230 (2)0.1375 (2)0.20391 (11)0.0137 (3)
C20.4121 (2)0.1379 (2)0.29334 (11)0.0141 (3)
C30.4140 (2)0.2193 (2)0.38455 (11)0.0160 (3)
C40.5915 (3)0.2279 (2)0.46367 (12)0.0196 (3)
C50.7680 (3)0.1638 (2)0.45455 (13)0.0246 (3)
C60.7642 (3)0.0825 (2)0.36381 (14)0.0243 (3)
C70.5856 (2)0.0673 (2)0.28352 (12)0.0185 (3)
C80.3891 (2)0.2106 (2)0.03762 (11)0.0106 (3)
C90.5250 (2)0.3321 (2)0.08491 (11)0.0112 (3)
C100.4468 (2)0.4207 (2)0.18103 (12)0.0161 (3)
C110.2363 (2)0.3887 (2)0.22432 (12)0.0182 (3)
C120.1101 (2)0.2670 (2)0.17124 (11)0.0137 (3)
C130.7501 (2)0.3687 (2)0.03120 (12)0.0134 (3)
H10.303 (3)0.270 (2)0.3900 (14)0.017 (4)*
H20.884 (3)0.174 (3)0.5109 (17)0.033 (5)*
H30.880 (3)0.036 (3)0.3554 (17)0.031 (5)*
H40.581 (3)0.014 (2)0.2206 (15)0.016 (4)*
H50.439 (3)0.142 (2)0.0258 (14)0.013 (4)*
H60.536 (3)0.500 (3)0.2169 (15)0.021 (5)*
H70.177 (3)0.448 (3)0.2883 (16)0.022 (5)*
H80.035 (3)0.243 (2)0.2004 (14)0.016 (4)*
H90.769 (3)0.470 (3)0.0096 (15)0.020 (5)*
H100.830 (3)0.404 (2)0.0864 (14)0.016 (4)*
H110.888 (4)0.246 (3)0.085 (2)0.039 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.00787 (12)0.01171 (12)0.00880 (12)0.00122 (8)0.00035 (8)0.00154 (8)
O10.0116 (5)0.0160 (5)0.0108 (5)0.0014 (4)0.0002 (4)0.0022 (4)
O20.0204 (6)0.0351 (7)0.0210 (6)0.0121 (5)0.0065 (5)0.0125 (5)
O30.0110 (5)0.0135 (5)0.0162 (5)0.0027 (4)0.0020 (4)0.0025 (4)
O40.0474 (8)0.0261 (6)0.0145 (6)0.0012 (5)0.0054 (5)0.0035 (5)
O50.0519 (9)0.0447 (8)0.0215 (7)0.0060 (7)0.0207 (6)0.0125 (6)
N10.0414 (9)0.0184 (6)0.0122 (6)0.0003 (6)0.0056 (6)0.0002 (5)
N20.0096 (5)0.0106 (5)0.0109 (5)0.0015 (4)0.0018 (4)0.0015 (4)
C10.0107 (6)0.0171 (7)0.0111 (6)0.0022 (5)0.0008 (5)0.0000 (5)
C20.0142 (7)0.0129 (6)0.0117 (6)0.0019 (5)0.0014 (5)0.0009 (5)
C30.0186 (7)0.0138 (6)0.0123 (7)0.0008 (5)0.0004 (5)0.0012 (5)
C40.0276 (8)0.0142 (7)0.0113 (7)0.0018 (6)0.0037 (6)0.0008 (5)
C50.0214 (8)0.0229 (8)0.0204 (8)0.0005 (6)0.0103 (6)0.0022 (6)
C60.0171 (8)0.0274 (8)0.0253 (8)0.0058 (6)0.0026 (6)0.0005 (6)
C70.0179 (7)0.0194 (7)0.0158 (7)0.0020 (6)0.0009 (6)0.0008 (6)
C80.0098 (6)0.0103 (6)0.0121 (6)0.0034 (5)0.0010 (5)0.0016 (5)
C90.0103 (6)0.0096 (6)0.0146 (6)0.0016 (5)0.0032 (5)0.0035 (5)
C100.0166 (7)0.0143 (7)0.0163 (7)0.0014 (5)0.0046 (6)0.0016 (5)
C110.0179 (7)0.0183 (7)0.0145 (7)0.0007 (6)0.0003 (6)0.0045 (5)
C120.0109 (6)0.0147 (6)0.0137 (7)0.0012 (5)0.0010 (5)0.0015 (5)
C130.0096 (6)0.0116 (6)0.0192 (7)0.0008 (5)0.0033 (5)0.0016 (5)
Geometric parameters (Å, º) top
Cu—O11.9860 (12)C3—C41.385 (2)
Cu—O1i1.9860 (12)C3—H10.91 (2)
Cu—N22.0368 (13)C4—C51.383 (2)
Cu—N2i2.0368 (13)C5—C61.386 (3)
Cu—O3ii2.3724 (11)C5—H20.94 (2)
Cu—O3iii2.3724 (11)C6—C71.398 (2)
O1—C11.272 (2)C6—H30.93 (2)
O2—C11.245 (2)C7—H40.95 (2)
O3—C131.419 (2)C8—C91.385 (2)
O3—Cuiv2.3724 (11)C8—H50.95 (2)
O3—H110.78 (2)C9—C101.390 (2)
O4—N11.224 (2)C9—C131.507 (2)
O5—N11.226 (2)C10—C111.387 (2)
N1—C41.475 (2)C10—H60.94 (2)
N2—C121.347 (2)C11—C121.386 (2)
N2—C81.347 (2)C11—H70.94 (2)
C1—C21.515 (2)C12—H80.95 (2)
C2—C71.393 (2)C13—H90.96 (2)
C2—C31.395 (2)C13—H100.98 (2)
O1—Cu—O1i180.0C5—C4—C3122.71 (15)
O1—Cu—N289.73 (5)C5—C4—N1119.36 (14)
O1i—Cu—N290.27 (5)C3—C4—N1117.92 (15)
O1—Cu—N2i90.27 (5)C4—C5—C6118.44 (14)
O1i—Cu—N2i89.73 (5)C4—C5—H2118.8 (13)
N2—Cu—N2i180.0C6—C5—H2122.7 (13)
O1—Cu—O3ii93.57 (5)C5—C6—C7120.3 (2)
O1i—Cu—O3ii86.43 (5)C5—C6—H3120.8 (13)
N2—Cu—O3ii85.86 (4)C7—C6—H3118.9 (13)
N2i—Cu—O3ii94.14 (4)C2—C7—C6120.03 (15)
O1—Cu—O3iii86.43 (5)C2—C7—H4118.5 (11)
O1i—Cu—O3iii93.57 (5)C6—C7—H4121.4 (11)
N2—Cu—O3iii94.14 (4)N2—C8—C9123.13 (13)
N2i—Cu—O3iii85.86 (4)N2—C8—H5116.4 (10)
O3ii—Cu—O3iii180.0C9—C8—H5120.4 (10)
C1—O1—Cu128.33 (9)C8—C9—C10118.19 (13)
C13—O3—Cuiv129.04 (9)C8—C9—C13120.20 (12)
C13—O3—H11109.4 (17)C10—C9—C13121.60 (13)
Cuiv—O3—H1195.4 (17)C11—C10—C9119.22 (13)
O4—N1—O5123.7 (2)C11—C10—H6120.5 (12)
O4—N1—C4118.35 (14)C9—C10—H6120.3 (12)
O5—N1—C4118.0 (2)C12—C11—C10119.05 (13)
C12—N2—C8118.09 (12)C12—C11—H7119.2 (12)
C12—N2—Cu122.56 (9)C10—C11—H7121.7 (12)
C8—N2—Cu119.34 (9)N2—C12—C11122.29 (13)
O2—C1—O1127.23 (13)N2—C12—H8117.7 (11)
O2—C1—C2117.26 (13)C11—C12—H8120.0 (11)
O1—C1—C2115.50 (13)O3—C13—C9109.73 (11)
C7—C2—C3120.07 (14)O3—C13—H9111.6 (11)
C7—C2—C1121.27 (13)C9—C13—H9108.3 (11)
C3—C2—C1118.58 (13)O3—C13—H10112.8 (10)
C4—C3—C2118.37 (15)C9—C13—H10107.5 (11)
C4—C3—H1121.2 (12)H9—C13—H10106.7 (15)
C2—C3—H1120.4 (12)
Symmetry codes: (i) x, y, z; (ii) x+1, y, z; (iii) x1, y, z; (iv) x+1, y, z.
 

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