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The structure of the title compound, catena-poly­[[μ-cyano-1:2C:N-[1,3-bis­(tetra­methyl­guanidino)­propane-1κ2N,N′]­di­copper(I)]-μ-cyano-2:1′C:N], [Cu2(CN)2(C13H30N4)]n, shows one-dimensional zigzag {Cu(CN)} chains with copper centres trigonally coordinated either by a chelating guanidine and a cyano ligand or by three cyano ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680403199X/dn6182sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680403199X/dn6182Isup2.hkl
Contains datablock I

CCDC reference: 262246

Key indicators

  • Single-crystal X-ray study
  • T = 133 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.039
  • wR factor = 0.078
  • Data-to-parameter ratio = 18.7

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXTL (Bruker, 2002); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

catena-poly[[µ-cyano-1:2 C:N-[1,3-bis(tetramethylguanidino)propane- 1κ2N,N']dicopper(II)]-µ-cyano-2:1'C:N] top
Crystal data top
C15H30Cu2N8F(000) = 1872
Mr = 449.55Dx = 1.446 Mg m3
Monoclinic, C2/cMelting point: [Cu2 (C N)2 (C13 H30 N4)] K
Hall symbol: -C 2ycMo Kα radiation, λ = 0.71073 Å
a = 27.158 (2) ÅCell parameters from 1900 reflections
b = 9.0145 (7) Åθ = 2.4–23.0°
c = 18.1825 (15) ŵ = 2.07 mm1
β = 111.918 (2)°T = 133 K
V = 4129.6 (6) Å3Block, colorless
Z = 80.18 × 0.15 × 0.10 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
4216 independent reflections
Radiation source: sealed tube2627 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
φ and ω scansθmax = 26.4°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 2933
Tmin = 0.655, Tmax = 0.810k = 1111
11785 measured reflectionsl = 1922
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)] = 0.039Hydrogen site location: difference Fourier map
wR(F2) = 0.078H-atom parameters constrained
S = 0.84 w = 1/[σ2(Fo2) + (0.0241P)2]
where P = (Fo2 + 2Fc2)/3
4216 reflections(Δ/σ)max = 0.001
226 parametersΔρmax = 0.56 e Å3
0 restraintsΔρmin = 0.31 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
Cu10.118528 (16)1.09219 (5)0.41674 (2)0.03017 (13)
Cu20.215086 (16)0.91644 (5)0.26078 (3)0.03155 (14)
N10.13707 (10)1.2991 (3)0.46165 (17)0.0301 (7)
N20.12129 (11)1.4236 (3)0.34324 (17)0.0355 (8)
N30.18701 (11)1.5116 (3)0.45670 (18)0.0352 (8)
N40.09333 (11)1.0073 (3)0.49778 (17)0.0312 (7)
N50.08486 (12)0.7720 (3)0.54828 (19)0.0387 (8)
N60.03187 (11)0.8367 (4)0.41985 (19)0.0374 (8)
N70.15426 (11)0.9652 (3)0.29195 (18)0.0347 (8)
N80.24692 (11)1.1059 (4)0.25274 (18)0.0392 (8)
C10.15181 (14)1.3159 (4)0.5473 (2)0.0377 (10)
H1A0.15291.42270.56050.045*
H1B0.18781.27460.57510.045*
C20.11304 (14)1.2378 (4)0.5762 (2)0.0350 (9)
H2A0.11891.27370.63030.042*
H2B0.07651.26630.54140.042*
C30.11690 (13)1.0702 (4)0.5782 (2)0.0331 (9)
H3A0.15461.04040.60250.040*
H3B0.09821.03010.61130.040*
C40.14900 (13)1.4057 (4)0.4229 (2)0.0303 (8)
C50.14961 (16)1.4448 (5)0.2895 (2)0.0596 (13)
H5A0.18471.48700.31900.089*
H5B0.12941.51250.24680.089*
H5C0.15361.34900.26690.089*
C60.06875 (14)1.3617 (4)0.3063 (2)0.0440 (11)
H6A0.05241.35170.34580.066*
H6B0.07111.26400.28430.066*
H6C0.04701.42760.26360.066*
C70.18308 (14)1.6609 (4)0.4258 (2)0.0461 (11)
H7A0.14731.67740.38650.069*
H7B0.20911.67440.40080.069*
H7C0.19021.73220.46930.069*
C80.23803 (14)1.4738 (4)0.5163 (2)0.0486 (11)
H8A0.23701.37170.53420.073*
H8B0.24621.54170.56140.073*
H8C0.26551.48240.49360.073*
C90.07168 (13)0.8757 (4)0.4901 (2)0.0311 (9)
C100.13935 (14)0.7561 (4)0.6052 (2)0.0457 (11)
H10A0.16220.82760.59260.069*
H10B0.15190.65520.60220.069*
H10C0.14040.77500.65880.069*
C110.04680 (14)0.6706 (4)0.5603 (3)0.0547 (12)
H11A0.01150.68860.51980.082*
H11B0.04580.68680.61300.082*
H11C0.05750.56810.55610.082*
C120.00333 (14)0.9512 (4)0.3645 (2)0.0480 (11)
H12A0.00541.04450.39320.072*
H12B0.03390.92180.33830.072*
H12C0.01920.96470.32470.072*
C130.03230 (16)0.6924 (5)0.3848 (3)0.0618 (13)
H13A0.05180.62180.42650.093*
H13B0.04960.70030.34640.093*
H13C0.00420.65770.35790.093*
C140.13646 (13)1.0115 (4)0.3355 (2)0.0299 (9)
C150.23741 (13)0.7227 (4)0.2520 (2)0.0286 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0297 (3)0.0342 (3)0.0276 (3)0.0014 (2)0.0118 (2)0.0039 (2)
Cu20.0331 (3)0.0291 (3)0.0341 (3)0.0016 (2)0.0143 (2)0.0010 (2)
N10.0314 (18)0.0300 (17)0.0261 (17)0.0001 (14)0.0077 (15)0.0007 (15)
N20.0313 (18)0.043 (2)0.0318 (19)0.0073 (16)0.0108 (16)0.0033 (17)
N30.0305 (19)0.0269 (17)0.042 (2)0.0041 (15)0.0062 (16)0.0043 (16)
N40.0343 (19)0.0336 (18)0.0282 (18)0.0089 (14)0.0145 (15)0.0088 (15)
N50.036 (2)0.0350 (19)0.043 (2)0.0075 (16)0.0123 (17)0.0003 (17)
N60.035 (2)0.043 (2)0.034 (2)0.0108 (16)0.0121 (17)0.0099 (17)
N70.038 (2)0.0336 (18)0.036 (2)0.0025 (15)0.0180 (17)0.0020 (16)
N80.0311 (19)0.040 (2)0.049 (2)0.0041 (16)0.0185 (16)0.0010 (18)
C10.048 (3)0.030 (2)0.032 (2)0.0063 (19)0.012 (2)0.0059 (19)
C20.040 (2)0.036 (2)0.028 (2)0.0041 (19)0.0116 (19)0.0054 (19)
C30.035 (2)0.038 (2)0.028 (2)0.0083 (19)0.0136 (18)0.0056 (19)
C40.024 (2)0.031 (2)0.036 (2)0.0032 (18)0.0115 (18)0.002 (2)
C50.066 (3)0.080 (4)0.043 (3)0.016 (3)0.032 (2)0.000 (3)
C60.035 (2)0.049 (3)0.039 (2)0.0021 (19)0.003 (2)0.005 (2)
C70.046 (3)0.041 (2)0.050 (3)0.009 (2)0.016 (2)0.001 (2)
C80.032 (2)0.047 (3)0.057 (3)0.006 (2)0.004 (2)0.001 (2)
C90.024 (2)0.039 (2)0.032 (2)0.0026 (18)0.0131 (19)0.0087 (19)
C100.043 (3)0.036 (2)0.054 (3)0.0017 (19)0.014 (2)0.004 (2)
C110.046 (3)0.043 (3)0.072 (3)0.014 (2)0.019 (3)0.008 (2)
C120.036 (2)0.067 (3)0.037 (2)0.009 (2)0.010 (2)0.009 (2)
C130.052 (3)0.067 (3)0.065 (3)0.013 (2)0.020 (3)0.034 (3)
C140.028 (2)0.028 (2)0.032 (2)0.0012 (17)0.0083 (19)0.0040 (18)
C150.027 (2)0.026 (2)0.036 (2)0.0021 (17)0.0148 (18)0.0008 (18)
Geometric parameters (Å, º) top
Cu1—C141.866 (4)C2—H2B0.9900
Cu1—N41.995 (3)C3—H3A0.9900
Cu1—N12.023 (3)C3—H3B0.9900
Cu2—C151.875 (4)C5—H5A0.9800
Cu2—N81.944 (3)C5—H5B0.9800
Cu2—N71.986 (3)C5—H5C0.9800
N1—C41.302 (4)C6—H6A0.9800
N1—C11.464 (4)C6—H6B0.9800
N2—C41.370 (4)C6—H6C0.9800
N2—C61.443 (4)C7—H7A0.9800
N2—C51.464 (4)C7—H7B0.9800
N3—C41.372 (4)C7—H7C0.9800
N3—C81.445 (4)C8—H8A0.9800
N3—C71.447 (4)C8—H8B0.9800
N4—C91.308 (4)C8—H8C0.9800
N4—C31.473 (4)C10—H10A0.9800
N5—C91.355 (4)C10—H10B0.9800
N5—C111.456 (4)C10—H10C0.9800
N5—C101.462 (4)C11—H11A0.9800
N6—C91.376 (4)C11—H11B0.9800
N6—C121.448 (4)C11—H11C0.9800
N6—C131.450 (5)C12—H12A0.9800
N7—C141.150 (4)C12—H12B0.9800
N8—C15i1.151 (4)C12—H12C0.9800
C1—C21.514 (4)C13—H13A0.9800
C1—H1A0.9900C13—H13B0.9800
C1—H1B0.9900C13—H13C0.9800
C2—C31.514 (4)C15—N8ii1.151 (4)
C2—H2A0.9900
C14—Cu1—N4134.25 (13)N2—C5—H5C109.5
C14—Cu1—N1125.42 (13)H5A—C5—H5C109.5
N4—Cu1—N199.09 (12)H5B—C5—H5C109.5
C15—Cu2—N8130.15 (13)N2—C6—H6A109.5
C15—Cu2—N7124.11 (13)N2—C6—H6B109.5
N8—Cu2—N7105.51 (12)H6A—C6—H6B109.5
C4—N1—C1118.4 (3)N2—C6—H6C109.5
C4—N1—Cu1122.5 (2)H6A—C6—H6C109.5
C1—N1—Cu1116.9 (2)H6B—C6—H6C109.5
C4—N2—C6120.3 (3)N3—C7—H7A109.5
C4—N2—C5120.2 (3)N3—C7—H7B109.5
C6—N2—C5114.5 (3)H7A—C7—H7B109.5
C4—N3—C8121.5 (3)N3—C7—H7C109.5
C4—N3—C7122.7 (3)H7A—C7—H7C109.5
C8—N3—C7114.9 (3)H7B—C7—H7C109.5
C9—N4—C3117.8 (3)N3—C8—H8A109.5
C9—N4—Cu1122.3 (2)N3—C8—H8B109.5
C3—N4—Cu1116.3 (2)H8A—C8—H8B109.5
C9—N5—C11123.7 (3)N3—C8—H8C109.5
C9—N5—C10121.5 (3)H8A—C8—H8C109.5
C11—N5—C10114.9 (3)H8B—C8—H8C109.5
C9—N6—C12119.6 (3)N4—C9—N5124.4 (3)
C9—N6—C13120.3 (3)N4—C9—N6119.8 (4)
C12—N6—C13115.1 (3)N5—C9—N6115.8 (3)
C14—N7—Cu2152.3 (3)N5—C10—H10A109.5
C15i—N8—Cu2175.2 (3)N5—C10—H10B109.5
N1—C1—C2111.8 (3)H10A—C10—H10B109.5
N1—C1—H1A109.3N5—C10—H10C109.5
C2—C1—H1A109.3H10A—C10—H10C109.5
N1—C1—H1B109.3H10B—C10—H10C109.5
C2—C1—H1B109.3N5—C11—H11A109.5
H1A—C1—H1B107.9N5—C11—H11B109.5
C1—C2—C3114.9 (3)H11A—C11—H11B109.5
C1—C2—H2A108.5N5—C11—H11C109.5
C3—C2—H2A108.5H11A—C11—H11C109.5
C1—C2—H2B108.5H11B—C11—H11C109.5
C3—C2—H2B108.5N6—C12—H12A109.5
H2A—C2—H2B107.5N6—C12—H12B109.5
N4—C3—C2111.1 (3)H12A—C12—H12B109.5
N4—C3—H3A109.4N6—C12—H12C109.5
C2—C3—H3A109.4H12A—C12—H12C109.5
N4—C3—H3B109.4H12B—C12—H12C109.5
C2—C3—H3B109.4N6—C13—H13A109.5
H3A—C3—H3B108.0N6—C13—H13B109.5
N1—C4—N2120.7 (3)H13A—C13—H13B109.5
N1—C4—N3124.7 (3)N6—C13—H13C109.5
N2—C4—N3114.6 (3)H13A—C13—H13C109.5
N2—C5—H5A109.5H13B—C13—H13C109.5
N2—C5—H5B109.5N7—C14—Cu1171.0 (3)
H5A—C5—H5B109.5N8ii—C15—Cu2177.3 (3)
C14—Cu1—N1—C420.8 (3)C6—N2—C4—N121.2 (5)
N4—Cu1—N1—C4170.4 (3)C5—N2—C4—N1132.3 (4)
C14—Cu1—N1—C1141.8 (2)C6—N2—C4—N3155.7 (3)
N4—Cu1—N1—C126.9 (3)C5—N2—C4—N350.9 (5)
C14—Cu1—N4—C919.6 (4)C8—N3—C4—N142.9 (5)
N1—Cu1—N4—C9173.2 (3)C7—N3—C4—N1148.8 (4)
C14—Cu1—N4—C3138.5 (2)C8—N3—C4—N2140.4 (3)
N1—Cu1—N4—C328.7 (3)C7—N3—C4—N227.9 (5)
C15—Cu2—N7—C14110.2 (6)C3—N4—C9—N524.8 (5)
N8—Cu2—N7—C1464.8 (6)Cu1—N4—C9—N5133.0 (3)
C4—N1—C1—C2149.0 (3)C3—N4—C9—N6153.6 (3)
Cu1—N1—C1—C247.7 (4)Cu1—N4—C9—N648.6 (4)
N1—C1—C2—C373.1 (4)C11—N5—C9—N4144.1 (4)
C9—N4—C3—C2149.4 (3)C10—N5—C9—N434.9 (5)
Cu1—N4—C3—C251.5 (3)C11—N5—C9—N634.3 (5)
C1—C2—C3—N475.2 (4)C10—N5—C9—N6146.7 (3)
C1—N1—C4—N2156.6 (3)C12—N6—C9—N418.5 (5)
Cu1—N1—C4—N241.1 (4)C13—N6—C9—N4135.3 (4)
C1—N1—C4—N320.0 (5)C12—N6—C9—N5160.0 (3)
Cu1—N1—C4—N3142.4 (3)C13—N6—C9—N546.2 (5)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) x+1/2, y1/2, z+1/2.
 

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