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In the title octahedral complex, [Cu{N(CN)2}2(ampym)2]n (ampym is 4-amino­pyrimidine, C4H5N3), the Cu atom is located on an inversion centre and is coordinated in the equatorial plane by two dicyan­amide nitrile N atoms and two N atoms from ampym ligands [Cu—N = 1.972 (2) and 2.001 (2) Å, respectively], and in the axial positions by another two dicyan­amide nitrile N atoms, at 2.633 (2) Å. Neighbouring Cu atoms are connected via double dicyan­amide bridges to form a one-dimensional infinite chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680501514X/bh6005sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680501514X/bh6005Isup2.hkl
Contains datablock I

CCDC reference: 274331

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.025
  • wR factor = 0.064
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT420_ALERT_2_C D-H Without Acceptor N8 - H8B ... ? PLAT702_ALERT_1_C Angle Calc 90.99(7), Rep 90.91(6), Dev.. 1.14 Sigma N9 -CU1 -N2 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2001); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1998); software used to prepare material for publication: SHELXL97.

catena-Poly[[bis(4-aminopyrimidine-κN1)copper(II)]-di-µ-dicyanamido- κ4N1:N3] top
Crystal data top
[Cu(C2N3)(C4H5N3)]Z = 1
Mr = 385.86F(000) = 195
Triclinic, P1Dx = 1.676 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.260 (1) ÅCell parameters from 2020 reflections
b = 7.248 (1) Åθ = 3.1–29.2°
c = 9.451 (2) ŵ = 1.45 mm1
α = 105.29 (3)°T = 293 K
β = 100.19 (3)°Block, blue
γ = 106.27 (3)°0.27 × 0.25 × 0.14 mm
V = 382.2 (1) Å3
Data collection top
Oxford Diffraction Xcalibur CCD
diffractometer
1705 independent reflections
Radiation source: fine-focus sealed tube1636 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
Rotation method using ω scansθmax = 27.5°, θmin = 3.2°
Absorption correction: analytical
Face-indexed (CrysAlis RED; Oxford Diffraction, 2003)
h = 88
Tmin = 0.767, Tmax = 0.891k = 97
2818 measured reflectionsl = 1212
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) = 0.064H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0264P)2 + 0.2243P]
where P = (Fo2 + 2Fc2)/3
1705 reflections(Δ/σ)max < 0.001
115 parametersΔρmax = 0.32 e Å3
0 restraintsΔρmin = 0.36 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.

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
Cu10.00000.00000.00000.02510 (11)
N20.1993 (2)0.0958 (2)0.21374 (16)0.0256 (3)
N40.5717 (3)0.1927 (3)0.38090 (18)0.0359 (4)
C30.4237 (3)0.1221 (3)0.2447 (2)0.0308 (4)
H30.48240.08700.16160.037*
C70.1167 (3)0.1459 (3)0.3357 (2)0.0328 (4)
H7A0.03890.13140.31990.039*
C50.4868 (3)0.2404 (3)0.5010 (2)0.0349 (4)
C60.2531 (4)0.2164 (3)0.4800 (2)0.0407 (5)
H6A0.19300.24800.56290.049*
N80.6338 (3)0.3102 (3)0.6395 (2)0.0551 (5)
H8A0.77700.32320.64920.066*
H8B0.58540.34230.71910.066*
N90.1207 (3)0.2245 (2)0.05890 (17)0.0322 (3)
N110.1551 (3)0.5504 (2)0.18251 (17)0.0379 (4)
C100.1450 (3)0.3768 (3)0.10813 (18)0.0251 (3)
C120.2536 (3)0.6541 (2)0.1175 (2)0.0280 (4)
N130.3296 (3)0.7640 (3)0.0773 (2)0.0452 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.02659 (16)0.02639 (16)0.02216 (15)0.01530 (12)0.00274 (11)0.00372 (11)
N20.0239 (7)0.0286 (7)0.0240 (7)0.0117 (6)0.0052 (5)0.0064 (6)
N40.0234 (7)0.0448 (9)0.0337 (8)0.0098 (7)0.0033 (6)0.0090 (7)
C30.0257 (8)0.0382 (9)0.0284 (8)0.0125 (7)0.0084 (7)0.0085 (7)
C70.0259 (8)0.0438 (10)0.0287 (9)0.0151 (8)0.0090 (7)0.0078 (8)
C50.0321 (9)0.0366 (10)0.0278 (9)0.0088 (8)0.0009 (7)0.0056 (7)
C60.0348 (10)0.0587 (13)0.0249 (9)0.0172 (9)0.0092 (8)0.0057 (8)
N80.0386 (10)0.0772 (14)0.0311 (9)0.0143 (10)0.0043 (8)0.0034 (9)
N90.0343 (8)0.0325 (8)0.0300 (8)0.0201 (7)0.0043 (6)0.0046 (6)
N110.0549 (10)0.0306 (8)0.0263 (7)0.0247 (8)0.0019 (7)0.0019 (6)
C100.0245 (8)0.0292 (8)0.0220 (7)0.0121 (7)0.0041 (6)0.0077 (6)
C120.0263 (8)0.0225 (8)0.0298 (8)0.0082 (7)0.0061 (7)0.0015 (7)
N130.0430 (10)0.0313 (8)0.0570 (11)0.0183 (8)0.0000 (8)0.0107 (8)
N130.0430 (9)0.0315 (8)0.0566 (10)0.0179 (7)0.0001 (8)0.0105 (7)
Geometric parameters (Å, º) top
Cu1—N22.001 (2)C7—C61.352 (3)
Cu1—N2i2.001 (2)C7—H7A0.9300
Cu1—N91.972 (2)C5—N81.334 (3)
Cu1—N9i1.972 (2)C5—C61.395 (3)
Cu1—N13ii2.633 (2)C6—H6A0.9300
Cu1—N13iii2.633 (2)N8—H8A0.8600
N2—C31.330 (2)N8—H8B0.8600
N2—C71.350 (2)N9—C101.143 (2)
N4—C31.320 (2)N11—C101.294 (2)
N4—C51.342 (3)N11—C121.301 (2)
C3—H30.9300C12—N131.146 (2)
N9i—Cu1—N9180.0C6—C7—H7A119.0
N9i—Cu1—N2i90.99 (7)N8—C5—N4117.45 (18)
N9—Cu1—N290.91 (6)N8—C5—C6121.91 (19)
N2—Cu1—N13iii89.3 (1)N4—C5—C6120.64 (17)
N9—Cu1—N13iii90.0 (1)C7—C6—C5117.99 (18)
N2—Cu1—N2i180.0C7—C6—H6A121.0
C3—N2—C7115.78 (15)C5—C6—H6A121.0
C3—N2—Cu1122.09 (12)C5—N8—H8A120.0
C7—N2—Cu1122.08 (12)C5—N8—H8B120.0
C3—N4—C5116.72 (16)H8A—N8—H8B120.0
N4—C3—N2126.82 (17)C10—N9—Cu1166.17 (15)
N4—C3—H3116.6C10—N11—C12123.03 (16)
N2—C3—H3116.6N9—C10—N11171.72 (19)
N2—C7—C6122.03 (17)N13—C12—N11171.60 (19)
N2—C7—H7A119.0
N9—Cu1—N2—C348.73 (15)Cu1—N2—C7—C6177.99 (16)
N9i—Cu1—N2—C3131.27 (15)C3—N4—C5—N8179.42 (19)
N9—Cu1—N2—C7134.04 (15)C3—N4—C5—C60.4 (3)
N9i—Cu1—N2—C745.96 (15)N2—C7—C6—C51.1 (3)
C5—N4—C3—N21.0 (3)N8—C5—C6—C7179.6 (2)
C7—N2—C3—N40.5 (3)N4—C5—C6—C70.6 (3)
Cu1—N2—C3—N4176.85 (15)N2—Cu1—N9—C10137.1 (6)
C3—N2—C7—C60.6 (3)N2i—Cu1—N9—C1042.9 (6)
Symmetry codes: (i) x, y, z; (ii) x, y+1, z; (iii) x, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N8—H8A···N11iv0.862.383.132 (3)147
C6—H6A···N11v0.932.553.440 (3)159
Symmetry codes: (iv) x+1, y+1, z+1; (v) x, y+1, z+1.
 

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