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The title compound, {(C3H10N)2[CdCu2(CN)6]}n, has been synthesized as an alternative to the high-emitting complexes containing more expensive metals. The CN ligands make linkages between the CuI and CdII ions to form the coordination polymer, [CdCu2(CN)6]n2−, which is a three-dimensional framework classified as pyrite net (pyr). The net has a void space for accommodating a tri­methyl­ammonium ion located on a threefold rotation axis. The CdII ion lies on a special position with site symmetry -3 and is octa­hedrally coordinated by six N atoms. The CuI ion is located on a threefold rotation axis and has a trigonal-planar coordination geometry formed by three C atoms. In the three-dimensional net, two CuI ions are arranged closely [Cu...Cu = 3.9095 (5) Å], but the distance is not short enough to suggest a CuI–CuI inter­action. The crystal studied was a merohedral twin (twin operation 2[101]), the refined component ratio being 0.9202 (7):0.0798 (7). A powder of the title compound shows strong luminescence with an emission maximum at 509 nm and a quantum yield of 98% at room temperature.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314617017710/is4021sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314617017710/is4021Isup2.hkl
Contains datablock I

CCDC reference: 1810643

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](N-C) = 0.003 Å
  • R factor = 0.017
  • wR factor = 0.044
  • Data-to-parameter ratio = 22.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT420_ALERT_2_C D-H Without Acceptor N2 --H2 . Please Check
Author Response: N2-H2 is a part of a trimethylammonium ion which is trapped in void space of a negatively charged coordination polymer. The trimethylammonium ion is a counter cation for cancelling the negative charge, and has no definite acceptor.

Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cu1 --C1 . 5.8 s.u. PLAT794_ALERT_5_G Tentative Bond Valency for Cu1 (II) . 1.67 Info PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 12 Note PLAT931_ALERT_5_G Found Twin Law ( 1 0 1 )[ ] Est. BASF 0.08 Check
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 2 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2012); cell refinement: SAINT (Bruker, 2012); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXS97 (Sheldrick 2008); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015); molecular graphics: VESTA 3 (Momma & Izumi, 2011); software used to prepare material for publication: publCIF (Westrip, 2010).

Poly[bis[(trimethylammonium) [hexa-µ-cyanido-cadmium(II)dicopper(I)] top
Crystal data top
(C3H10N)2[CdCu2(CN)6]Mo Kα radiation, λ = 0.71073 Å
Mr = 515.87Cell parameters from 5459 reflections
Cubic, Pa3θ = 2.9–28.5°
a = 12.3775 (9) ŵ = 3.34 mm1
V = 1896.3 (4) Å3T = 296 K
Z = 4Block, colourless
F(000) = 10160.32 × 0.29 × 0.22 mm
Dx = 1.807 Mg m3
Data collection top
Bruker APEXII
diffractometer
861 independent reflections
Radiation source: fine-focus sealed tube772 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
Detector resolution: 8.3333 pixels mm-1θmax = 28.8°, θmin = 1.7°
phi and ω scansh = 1611
Absorption correction: multi-scan
(SADABS; Bruker, 2012)
k = 1416
Tmin = 0.627, Tmax = 0.746l = 1516
11150 measured reflections
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)] = 0.017Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.044H-atom parameters constrained
S = 1.11 w = 1/[σ2(Fo2) + (0.0208P)2 + 0.6318P]
where P = (Fo2 + 2Fc2)/3
861 reflections(Δ/σ)max < 0.001
38 parametersΔρmax = 0.28 e Å3
0 restraintsΔρmin = 0.28 e Å3
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refined as a 2-component twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.5000000.5000000.0000000.02365 (9)
Cu10.40882 (2)0.40882 (2)0.40882 (2)0.03148 (11)
N10.48328 (15)0.49244 (15)0.18799 (14)0.0413 (4)
C10.46209 (16)0.46692 (16)0.27362 (15)0.0335 (4)
N20.29859 (12)0.70141 (12)0.20141 (12)0.0338 (6)
H20.3443030.6556960.1556970.041*
C20.20128 (19)0.6377 (2)0.23072 (19)0.0521 (6)
H2A0.2229020.5729120.2674720.078*
H2B0.1622030.6191010.1663600.078*
H2C0.1558180.6798930.2772880.078*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02365 (9)0.02365 (9)0.02365 (9)0.00096 (6)0.00096 (6)0.00096 (6)
Cu10.03148 (11)0.03148 (11)0.03148 (11)0.00670 (10)0.00670 (10)0.00670 (10)
N10.0470 (10)0.0483 (11)0.0286 (8)0.0062 (8)0.0020 (7)0.0031 (7)
C10.0340 (9)0.0340 (9)0.0324 (9)0.0042 (8)0.0033 (8)0.0028 (7)
N20.0338 (6)0.0338 (6)0.0338 (6)0.0038 (6)0.0038 (6)0.0038 (6)
C20.0514 (13)0.0599 (14)0.0450 (12)0.0161 (11)0.0071 (10)0.0003 (11)
Geometric parameters (Å, º) top
Cd1—N12.3379 (17)N1—C11.137 (3)
Cd1—N1i2.3379 (17)N2—C21.485 (3)
Cd1—N1ii2.3379 (17)N2—C2i1.485 (3)
Cd1—N1iii2.3379 (17)N2—C2ii1.485 (3)
Cd1—N1iv2.3379 (17)N2—H20.9800
Cd1—N1v2.3379 (17)C2—H2A0.9600
Cu1—C11.9371 (19)C2—H2B0.9600
Cu1—C1vi1.9371 (19)C2—H2C0.9600
Cu1—C1vii1.9371 (19)
N1—Cd1—N1i87.44 (6)C1—Cu1—C1vii119.24 (8)
N1—Cd1—N1ii87.44 (6)C1vi—Cu1—C1vii119.24 (8)
N1—Cd1—N1iii180.00Cd1—N1—C1163.66 (17)
N1—Cd1—N1iv92.56 (6)Cu1—C1—N1170.85 (18)
N1—Cd1—N1v92.56 (6)C2—N2—C2i111.25 (16)
N1i—Cd1—N1ii87.44 (6)C2—N2—C2ii111.25 (16)
N1i—Cd1—N1iii92.56 (6)C2i—N2—C2ii111.25 (16)
N1i—Cd1—N1iv180.00C2—N2—H2108.00
N1i—Cd1—N1v92.56 (6)C2i—N2—H2108.00
N1ii—Cd1—N1iii92.56 (6)C2ii—N2—H2108.00
N1ii—Cd1—N1iv92.56 (6)N2—C2—H2A109.00
N1ii—Cd1—N1v180.00N2—C2—H2B109.00
N1iii—Cd1—N1iv87.44 (6)N2—C2—H2C109.00
N1iii—Cd1—N1v87.44 (6)H2A—C2—H2B109.00
N1iv—Cd1—N1v87.44 (6)H2A—C2—H2C109.00
C1—Cu1—C1vi119.24 (8)H2B—C2—H2C109.00
Symmetry codes: (i) z+1/2, x+1, y1/2; (ii) y+1, z+1/2, x+1/2; (iii) x+1, y+1, z; (iv) z+1/2, x, y+1/2; (v) y, z+1/2, x1/2; (vi) z, x, y; (vii) y, z, x.
 

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