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In the structure of the title compound, [CuNa2(C2H3O2)2(N3)2]n, the copper(II) cation is coordinated by two N atoms of two symmetry-related azide anions and two O atoms of two symmetry-related carboxyl­ate anions within a distorted tetragonal plane. The sodium cation is surrounded by four O atoms of four symmetry-equivalent carboxyl­ate anions and two N atoms of two azide anions within an irregular polyhedron. The copper(II) cations are located on a twofold axis, whereas all other atoms are located in general positions. The copper(II) and sodium cations are connected via the carboxyl­ate anions into sheets parallel to (010). These sheets are linked by the azide anions via μ-N,N coordination into a three-dimensional coordination network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500108X/bt6583sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680500108X/bt6583Isup2.hkl
Contains datablock I

CCDC reference: 263556

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.039
  • wR factor = 0.105
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96
Alert level C PLAT128_ALERT_4_C Non-standard setting of Space group P2/c .... P2/n PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.59 Ratio
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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: IPDS (Stoe & Cie, 1998); cell refinement: IPDS; data reduction: IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL7 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: CIFTAB in SHELXL97.

Poly[di-µ4-acetato-di-µ2-azido-copper(II)disodium(II)] top
Crystal data top
[CuNa2(C2H3O2)2(N3)2]F(000) = 310
Mr = 311.67Dx = 2.027 Mg m3
Monoclinic, P2/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yacCell parameters from 5742 reflections
a = 6.6691 (4) Åθ = 2.5–28°
b = 7.8721 (7) ŵ = 2.24 mm1
c = 9.7547 (6) ÅT = 150 K
β = 94.404 (7)°Block, blue
V = 510.61 (6) Å30.08 × 0.05 × 0.05 mm
Z = 2
Data collection top
Stoe Imaging Plate Diffraction System
diffractometer
1077 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.046
Graphite monochromatorθmax = 28.1°, θmin = 2.6°
φ scansh = 88
4743 measured reflectionsk = 1010
1200 independent reflectionsl = 1212
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.105 w = 1/[σ2(Fo2) + (0.0567P)2 + 1.0984P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max < 0.001
1200 reflectionsΔρmax = 0.54 e Å3
80 parametersΔρmin = 0.71 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.066 (7)
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.

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 > σ(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
Cu10.75000.61798 (6)0.75000.0136 (2)
O10.7209 (3)0.4447 (3)0.6016 (2)0.0151 (4)
O21.0480 (3)0.4057 (3)0.6565 (2)0.0168 (5)
C10.8890 (4)0.3661 (3)0.5886 (3)0.0137 (6)
C20.8828 (5)0.2222 (4)0.4878 (4)0.0212 (6)
H2A1.02020.18620.47350.032*
H2B0.81540.25960.40020.032*
H2C0.80850.12680.52390.032*
N10.6184 (4)0.7805 (3)0.6223 (3)0.0201 (6)
N20.5594 (4)0.9177 (3)0.6554 (3)0.0181 (5)
N30.4984 (5)1.0497 (4)0.6812 (3)0.0268 (6)
Na10.38410 (17)0.34543 (16)0.60652 (13)0.0175 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0154 (3)0.0130 (3)0.0119 (3)0.0000.00153 (17)0.000
O10.0128 (9)0.0175 (10)0.0150 (10)0.0009 (7)0.0004 (7)0.0029 (8)
O20.0132 (9)0.0226 (11)0.0146 (11)0.0005 (8)0.0000 (8)0.0016 (8)
C10.0157 (13)0.0123 (12)0.0133 (15)0.0013 (9)0.0022 (10)0.0023 (9)
C20.0188 (14)0.0195 (14)0.0261 (17)0.0005 (11)0.0058 (12)0.0070 (12)
N10.0272 (13)0.0173 (12)0.0147 (14)0.0063 (10)0.0053 (10)0.0000 (9)
N20.0211 (12)0.0184 (12)0.0146 (13)0.0024 (10)0.0001 (10)0.0022 (9)
N30.0347 (15)0.0211 (13)0.0243 (16)0.0081 (12)0.0003 (12)0.0006 (11)
Na10.0138 (6)0.0237 (6)0.0148 (7)0.0000 (4)0.0006 (4)0.0026 (5)
Geometric parameters (Å, º) top
Cu1—N1i1.947 (3)C2—H2A0.9800
Cu1—N11.947 (3)C2—H2B0.9800
Cu1—O11.988 (2)C2—H2C0.9800
Cu1—O1i1.988 (2)N1—N21.203 (4)
Cu1—Na13.4630 (13)N1—Na1ii2.441 (3)
Cu1—Na1i3.4630 (13)N2—N31.151 (4)
Cu1—Na1ii3.5355 (13)N3—Na1v2.539 (3)
Cu1—Na1iii3.5355 (13)Na1—O2i2.369 (3)
O1—C11.295 (3)Na1—O2vi2.378 (2)
O1—Na12.382 (2)Na1—N1ii2.441 (3)
O1—Na1ii2.669 (3)Na1—N3vii2.539 (3)
O2—C11.246 (4)Na1—O1ii2.669 (3)
O2—Na1i2.369 (3)Na1—Na1viii3.436 (2)
O2—Na1iv2.378 (2)Na1—Cu1ii3.5355 (13)
C1—C21.498 (4)Na1—Na1ii3.623 (3)
N1i—Cu1—N197.86 (16)Cu1—N1—Na1ii106.83 (12)
N1i—Cu1—O1158.59 (10)N3—N2—N1176.9 (3)
N1—Cu1—O188.33 (10)N2—N3—Na1v150.3 (3)
N1i—Cu1—O1i88.33 (10)O2i—Na1—O2vi82.67 (9)
N1—Cu1—O1i158.59 (10)O2i—Na1—O181.04 (8)
O1—Cu1—O1i93.32 (13)O2vi—Na1—O1147.54 (9)
N1i—Cu1—Na1159.17 (9)O2i—Na1—N1ii163.92 (10)
N1—Cu1—Na183.08 (9)O2vi—Na1—N1ii109.15 (10)
O1—Cu1—Na141.76 (6)O1—Na1—N1ii93.15 (10)
O1i—Cu1—Na184.00 (7)O2i—Na1—N3vii82.70 (10)
N1i—Cu1—Na1i83.08 (8)O2vi—Na1—N3vii113.03 (10)
N1—Cu1—Na1i159.17 (9)O1—Na1—N3vii92.50 (10)
O1—Cu1—Na1i84.00 (7)N1ii—Na1—N3vii82.58 (10)
O1i—Cu1—Na1i41.76 (6)O2i—Na1—O1ii129.60 (9)
Na1—Cu1—Na1i103.43 (4)O2vi—Na1—O1ii80.56 (8)
N1i—Cu1—Na1ii130.05 (8)O1—Na1—O1ii88.53 (8)
N1—Cu1—Na1ii41.36 (8)N1ii—Na1—O1ii64.72 (8)
O1—Cu1—Na1ii48.42 (7)N3vii—Na1—O1ii147.29 (10)
O1i—Cu1—Na1ii140.85 (7)O2i—Na1—Na1viii43.73 (6)
Na1—Cu1—Na1ii62.34 (4)O2vi—Na1—Na1viii43.54 (6)
Na1i—Cu1—Na1ii124.42 (3)O1—Na1—Na1viii124.55 (8)
N1i—Cu1—Na1iii41.36 (8)N1ii—Na1—Na1viii141.03 (9)
N1—Cu1—Na1iii130.05 (8)N3vii—Na1—Na1viii85.98 (8)
O1—Cu1—Na1iii140.85 (7)O1ii—Na1—Na1viii119.81 (6)
O1i—Cu1—Na1iii48.42 (7)O2i—Na1—Cu153.54 (6)
Na1—Cu1—Na1iii124.42 (3)O2vi—Na1—Cu1116.07 (7)
Na1i—Cu1—Na1iii62.34 (4)O1—Na1—Cu133.77 (5)
Na1ii—Cu1—Na1iii170.65 (4)N1ii—Na1—Cu1125.19 (8)
C1—O1—Cu1111.23 (18)N3vii—Na1—Cu1105.39 (8)
C1—O1—Na1132.08 (18)O1ii—Na1—Cu193.40 (6)
Cu1—O1—Na1104.47 (9)Na1viii—Na1—Cu193.75 (4)
C1—O1—Na1ii113.56 (18)O2i—Na1—Cu1ii163.41 (7)
Cu1—O1—Na1ii97.71 (9)O2vi—Na1—Cu1ii90.81 (6)
Na1—O1—Na1ii91.47 (8)O1—Na1—Cu1ii96.95 (7)
C1—O2—Na1i124.02 (19)N1ii—Na1—Cu1ii31.81 (6)
C1—O2—Na1iv128.2 (2)N3vii—Na1—Cu1ii113.87 (8)
Na1i—O2—Na1iv92.73 (9)O1ii—Na1—Cu1ii33.86 (5)
O2—C1—O1122.4 (3)Na1viii—Na1—Cu1ii133.89 (5)
O2—C1—C2121.2 (3)Cu1—Na1—Cu1ii117.66 (4)
O1—C1—C2116.4 (3)O2i—Na1—Na1ii111.54 (8)
C1—C2—H2A109.5O2vi—Na1—Na1ii115.72 (8)
C1—C2—H2B109.5O1—Na1—Na1ii47.43 (6)
H2A—C2—H2B109.5N1ii—Na1—Na1ii73.84 (8)
C1—C2—H2C109.5N3vii—Na1—Na1ii130.43 (9)
H2A—C2—H2C109.5O1ii—Na1—Na1ii41.09 (5)
H2B—C2—H2C109.5Na1viii—Na1—Na1ii137.66 (4)
N2—N1—Cu1124.0 (2)Cu1—Na1—Na1ii59.81 (3)
N2—N1—Na1ii129.1 (2)Cu1ii—Na1—Na1ii57.85 (3)
Symmetry codes: (i) x+3/2, y, z+3/2; (ii) x+1, y+1, z+1; (iii) x+1/2, y+1, z+1/2; (iv) x+1, y, z; (v) x, y+1, z; (vi) x1, y, z; (vii) x, y1, z; (viii) x+1/2, y, z+3/2.
 

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