catena-Poly[[bis­(2,2′-bipyridine-κ²N,N′)copper(II)]-μ-cyano-dicyano­platinate(II)-μ-cyano]

The crystal structure of the title complex, [Cu(C₁₀H₈N₂)₂{Pt(CN)₄}]_n, is built up by infinite neutral chains in which [Cu(bpy)₂]²⁺ (bpy = 2,2′-bipyridine) complex cations are bridged by [Pt(CN)₄]²⁻ complex anions. Two bridging cyano groups of [Pt(CN)₄]²⁻ anions are in trans positions with Pt—C distances of 2.000 (9) Å. Nevertheless, the chains are not linear but zigzag, owing to the cis coordination of the cyano groups to the Cu atom [Cu—N = 2.243 (8) Å]. The remaining four coordination sites of the Cu atom are occupied by N atoms of two chelating bpy mol­ecules at distances of 2.022 (4) and 2.161 (6) Å. Cu atoms lie on twofold rotation axes and Pt atoms on inversion centres.

Key indicators

• Single-crystal X-ray study
• T = 220 K
• Mean [sigma](C-C) = 0.012 Å
• R factor = 0.052
• wR factor = 0.140
• Data-to-parameter ratio = 12.2

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
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.103
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12

Alert level G
ABSTM02_ALERT_3_G  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.049     0.444
            Tmin and Tmax expected:      0.026     0.455
            RR =      1.929
            Please check that your absorption correction is appropriate.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: EXPOSE in IPDS Software (Stoe & Cie, 1999); cell refinement: CELL in IPDS Software; data reduction: INTEGRATE in IPDS Software; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2000); software used to prepare material for publication: SHELXL97.

catena-Poly[[bis(2,2'-bipyridine-κ²N,N')copper(II)]-µ-cyano- dicyanoplatinate(II)-µ-cyano]

Crystal data

[CuPt(C10H8N2)2(CN)4]	F(000) = 1292
Mr = 675.08	Dx = 1.983 Mg m^−3
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 6635 reflections
a = 13.167 (2) Å	θ = 1.7–26.1°
b = 11.055 (2) Å	µ = 7.15 mm^−1
c = 15.534 (2) Å	T = 220 K
V = 2261.2 (7) Å^3	Plate, blue
Z = 4	0.60 × 0.57 × 0.11 mm

Data collection

Stoe IPDS diffractometer	1923 independent reflections
Radiation source: fine-focus sealed tube	1377 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.103
φ scans	θmax = 25.1°, θmin = 2.7°
Absorption correction: numerical (FACE in IPDS Software; Stoe & Cie, 1999)	h = −14→15
Tmin = 0.049, Tmax = 0.444	k = −13→13
11207 measured reflections	l = −17→16

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.052	H-atom parameters constrained
wR(F^2) = 0.140	w = 1/[σ^2(Fo^2) + (0.0926P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.00	(Δ/σ)max < 0.001
1923 reflections	Δρmax = 1.16 e Å^−3
157 parameters	Δρmin = −2.65 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0077 (7)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Pt	0.0000	0.0000	0.0000	0.0456 (3)
Cu	0.0000	0.33069 (9)	0.2500	0.0368 (3)
N3	0.1504 (3)	0.3427 (4)	0.2250 (3)	0.0378 (11)
N4	0.0460 (4)	0.4727 (5)	0.3373 (4)	0.0442 (12)
C35	0.1985 (5)	0.2686 (6)	0.1710 (5)	0.0504 (16)
H35	0.1611	0.2091	0.1430	0.060*
C34	0.3010 (5)	0.2761 (8)	0.1550 (5)	0.0602 (19)
H34	0.3327	0.2238	0.1166	0.072*
C31	0.2016 (5)	0.4291 (6)	0.2668 (4)	0.0401 (14)
C41	0.1438 (5)	0.5080 (5)	0.3240 (4)	0.0412 (15)
N1	−0.0283 (5)	0.1863 (6)	0.1515 (5)	0.0623 (17)
C32	0.3059 (6)	0.4394 (8)	0.2538 (5)	0.0576 (19)
H32	0.3424	0.4981	0.2835	0.069*
N2	0.2339 (5)	0.0480 (8)	0.0203 (5)	0.0664 (18)
C2	0.1492 (7)	0.0283 (7)	0.0112 (5)	0.051 (2)
C42	0.1842 (7)	0.6112 (7)	0.3633 (5)	0.063 (2)
H42	0.2509	0.6352	0.3531	0.076*
C45	−0.0111 (7)	0.5406 (10)	0.3932 (7)	0.074 (3)
H45	−0.0777	0.5171	0.4042	0.089*
C33	0.3551 (5)	0.3639 (8)	0.1978 (6)	0.066 (2)
H33	0.4246	0.3719	0.1888	0.079*
C44	0.0246 (10)	0.6374 (10)	0.4318 (6)	0.089 (4)
H44	−0.0169	0.6805	0.4694	0.106*
C1	−0.0210 (5)	0.1180 (7)	0.0960 (6)	0.057 (2)
C43	0.1223 (9)	0.6760 (8)	0.4175 (6)	0.086 (3)
H43	0.1464	0.7455	0.4443	0.104*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pt	0.0455 (4)	0.0349 (4)	0.0563 (4)	0.00282 (14)	0.01096 (13)	0.00817 (12)
Cu	0.0319 (5)	0.0308 (5)	0.0477 (7)	0.000	−0.0017 (4)	0.000
N3	0.034 (2)	0.031 (2)	0.048 (3)	−0.001 (2)	0.0001 (18)	0.000 (2)
N4	0.048 (3)	0.038 (2)	0.046 (4)	0.012 (2)	0.003 (2)	0.005 (3)
C35	0.046 (3)	0.041 (4)	0.064 (5)	0.007 (3)	0.001 (3)	−0.006 (3)
C34	0.053 (4)	0.070 (5)	0.058 (5)	0.015 (3)	0.010 (3)	−0.008 (4)
C31	0.040 (3)	0.039 (3)	0.041 (4)	−0.005 (2)	−0.008 (2)	0.007 (2)
C41	0.054 (4)	0.033 (3)	0.037 (4)	−0.004 (2)	−0.012 (3)	0.008 (2)
N1	0.069 (4)	0.049 (4)	0.068 (5)	0.004 (3)	0.029 (3)	0.003 (3)
C32	0.039 (4)	0.067 (5)	0.066 (5)	−0.013 (3)	−0.009 (3)	0.004 (4)
N2	0.052 (4)	0.064 (4)	0.083 (5)	0.006 (3)	0.010 (3)	−0.021 (4)
C2	0.058 (5)	0.027 (3)	0.068 (5)	0.015 (4)	0.012 (3)	−0.001 (3)
C42	0.081 (5)	0.042 (4)	0.066 (6)	0.004 (4)	−0.033 (4)	−0.007 (3)
C45	0.087 (6)	0.077 (6)	0.059 (6)	0.049 (5)	0.014 (4)	0.006 (5)
C33	0.037 (3)	0.085 (6)	0.075 (6)	0.000 (3)	0.005 (3)	0.006 (4)
C44	0.125 (9)	0.086 (7)	0.056 (6)	0.068 (7)	−0.014 (5)	−0.022 (5)
C1	0.047 (3)	0.040 (3)	0.083 (6)	0.002 (3)	0.020 (3)	0.020 (4)
C43	0.133 (9)	0.050 (5)	0.075 (6)	0.044 (6)	−0.046 (6)	−0.026 (4)

Geometric parameters (Å, º)

Pt—C2	1.997 (10)	C34—H34	0.9300
Pt—C2^i	1.997 (10)	C31—C32	1.391 (9)
Pt—C1	2.000 (9)	C31—C41	1.459 (9)
Pt—C1^i	2.000 (9)	C41—C42	1.400 (9)
Cu—N3	2.022 (4)	N1—C1	1.150 (11)
Cu—N3^ii	2.022 (4)	C32—C33	1.369 (12)
Cu—N4	2.161 (6)	C32—H32	0.9300
Cu—N4^ii	2.161 (6)	N2—C2	1.145 (11)
Cu—N1	2.243 (8)	C42—C43	1.373 (13)
Cu—N1^ii	2.243 (8)	C42—H42	0.9300
N3—C35	1.332 (8)	C45—C44	1.315 (17)
N3—C31	1.338 (8)	C45—H45	0.9300
N4—C41	1.361 (8)	C33—H33	0.9300
N4—C45	1.372 (11)	C44—C43	1.374 (16)
C35—C34	1.376 (9)	C44—H44	0.9300
C35—H35	0.9300	C43—H43	0.9300
C34—C33	1.375 (11)
C2—Pt—C2^i	180.0	C33—C34—C35	117.6 (7)
C2—Pt—C1	88.2 (3)	C33—C34—H34	121.2
C2^i—Pt—C1	91.8 (3)	C35—C34—H34	121.2
C2—Pt—C1^i	91.8 (3)	N3—C31—C32	119.1 (7)
C2^i—Pt—C1^i	88.2 (3)	N3—C31—C41	117.3 (5)
C1—Pt—C1^i	180.0	C32—C31—C41	123.6 (6)
N3—Cu—N3^ii	172.5 (3)	N4—C41—C42	121.8 (7)
N3—Cu—N4	78.4 (2)	N4—C41—C31	114.5 (5)
N3^ii—Cu—N4	96.1 (2)	C42—C41—C31	123.7 (7)
N3—Cu—N4^ii	96.1 (2)	C1—N1—Cu	164.8 (6)
N3^ii—Cu—N4^ii	78.4 (2)	C33—C32—C31	120.6 (7)
N4—Cu—N4^ii	86.8 (3)	C33—C32—H32	119.7
N3—Cu—N1	94.5 (2)	C31—C32—H32	119.7
N3^ii—Cu—N1	90.9 (2)	N2—C2—Pt	177.2 (8)
N4—Cu—N1	172.7 (2)	C43—C42—C41	117.8 (9)
N4^ii—Cu—N1	92.4 (2)	C43—C42—H42	121.1
N3—Cu—N1^ii	90.9 (2)	C41—C42—H42	121.1
N3^ii—Cu—N1^ii	94.5 (2)	C44—C45—N4	122.6 (10)
N4—Cu—N1^ii	92.4 (2)	C44—C45—H45	118.7
N4^ii—Cu—N1^ii	172.7 (2)	N4—C45—H45	118.7
N1—Cu—N1^ii	89.3 (4)	C32—C33—C34	119.5 (6)
C35—N3—C31	120.3 (5)	C32—C33—H33	120.2
C35—N3—Cu	123.1 (4)	C34—C33—H33	120.2
C31—N3—Cu	116.6 (4)	C45—C44—C43	120.9 (8)
C41—N4—C45	117.2 (8)	C45—C44—H44	119.6
C41—N4—Cu	112.2 (4)	C43—C44—H44	119.6
C45—N4—Cu	129.9 (6)	N1—C1—Pt	176.9 (6)
N3—C35—C34	122.9 (7)	C42—C43—C44	119.6 (8)
N3—C35—H35	118.6	C42—C43—H43	120.2
C34—C35—H35	118.6	C44—C43—H43	120.2

Symmetry codes: (i) −x, −y, −z; (ii) −x, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C35—H35···N1	0.93	2.51	3.136 (9)	125