catena-Poly[[dipyridylcopper(II)]-di-μ-thio­cyanato]

The title complex, [Cu(NCS)₂(C₅H₅N)₂]_n, is a polymeric copper(II) compound. Each Cu^II atom of the complex has a primary coordination by four N atoms from two pyridyl and two thio­cyanate ligands in mutually trans orientations, which define the equatorial plane. Two weakly coordinated S atoms from the thio­cyanate ligands of adjacent complexes occupy axial positions, giving each Cu^II atom an axially distorted octa­hedral geometry and forming one-dimensional polymeric chains along the c axis. There are three mol­ecules in the triclinic unit cell with one of the Cu^II atoms lying on a centre of inversion.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.036
• wR factor = 0.099
• Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S2     -   C2      ..       8.23 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S3     -   C13     ..       7.57 su

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     -   C1      ..       6.66 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu2    -   N5      ..       5.29 su
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 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
   4 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

catena-Poly[[dipyridylcopper(II)]di-µ-thiocyanato]

Crystal data

[Cu(NCS)2(C5H5N)2]	Z = 3
Mr = 337.90	F(000) = 513
Triclinic, P1	Dx = 1.579 Mg m^−3
a = 8.528 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 9.128 (1) Å	Cell parameters from 2902 reflections
c = 15.371 (1) Å	θ = 2.5–28.1°
α = 91.737 (1)°	µ = 1.82 mm^−1
β = 97.043 (1)°	T = 293 K
γ = 115.639 (1)°	Block, blue
V = 1065.9 (3) Å^3	0.32 × 0.28 × 0.23 mm

Data collection

Bruker SMART CCD area-detector diffractometer	4737 independent reflections
Radiation source: fine-focus sealed tube	3626 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
ω scans	θmax = 27.5°, θmin = 1.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→9
Tmin = 0.594, Tmax = 0.680	k = −11→11
9264 measured reflections	l = −19→19

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.099	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0534P)^2] where P = (Fo^2 + 2Fc^2)/3
4737 reflections	(Δ/σ)max < 0.001
259 parameters	Δρmax = 0.27 e Å^−3
0 restraints	Δρmin = −0.57 e Å^−3

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
Cu1	0.82820 (3)	0.82329 (3)	0.838037 (14)	0.03881 (11)
Cu2	0.5000	0.5000	0.5000	0.03943 (12)
S1	0.56164 (8)	0.85022 (8)	0.55650 (4)	0.05176 (17)
S2	1.13340 (8)	0.84056 (8)	1.11709 (4)	0.04764 (16)
S3	0.22598 (8)	0.51965 (8)	0.21947 (4)	0.04999 (16)
N1	0.6970 (2)	0.8330 (2)	0.72804 (11)	0.0409 (4)
N2	0.9589 (2)	0.8136 (2)	0.94783 (12)	0.0455 (5)
N3	1.0579 (2)	0.9194 (2)	0.78488 (11)	0.0403 (4)
N4	0.6027 (2)	0.7243 (2)	0.89389 (11)	0.0406 (4)
N5	0.4136 (2)	0.5298 (2)	0.38288 (11)	0.0422 (4)
N6	0.2512 (2)	0.4149 (2)	0.53113 (11)	0.0394 (4)
C1	0.6416 (3)	0.8412 (2)	0.65688 (13)	0.0342 (4)
C2	1.0307 (3)	0.8254 (2)	1.01843 (14)	0.0357 (4)
C3	1.0951 (3)	1.0405 (3)	0.73259 (14)	0.0512 (6)
H3	1.0122	1.0801	0.7185	0.061*
C4	1.2498 (3)	1.1091 (3)	0.69878 (17)	0.0652 (7)
H4	1.2703	1.1930	0.6624	0.078*
C5	1.3737 (3)	1.0535 (3)	0.71886 (19)	0.0669 (8)
H5	1.4799	1.0989	0.6969	0.080*
C6	1.3376 (3)	0.9296 (3)	0.77209 (18)	0.0665 (7)
H6	1.4191	0.8887	0.7869	0.080*
C7	1.1795 (3)	0.8657 (3)	0.80365 (15)	0.0533 (6)
H7	1.1564	0.7811	0.8398	0.064*
C8	0.4593 (3)	0.5974 (3)	0.85356 (15)	0.0506 (6)
H8	0.4625	0.5545	0.7985	0.061*
C9	0.3063 (3)	0.5265 (3)	0.88944 (18)	0.0626 (7)
H9	0.2085	0.4379	0.8592	0.075*
C10	0.3006 (3)	0.5889 (3)	0.97062 (19)	0.0673 (8)
H10	0.1991	0.5432	0.9966	0.081*
C11	0.4457 (3)	0.7184 (3)	1.01205 (17)	0.0669 (7)
H11	0.4445	0.7634	1.0669	0.080*
C12	0.5947 (3)	0.7830 (3)	0.97302 (14)	0.0525 (6)
H12	0.6939	0.8711	1.0028	0.063*
C13	0.3345 (3)	0.5246 (2)	0.31523 (13)	0.0338 (4)
C14	0.2214 (3)	0.4751 (3)	0.60401 (15)	0.0487 (5)
H14	0.3160	0.5577	0.6401	0.058*
C15	0.0573 (3)	0.4206 (3)	0.62815 (17)	0.0618 (7)
H15	0.0417	0.4662	0.6794	0.074*
C16	−0.0828 (3)	0.2989 (3)	0.57643 (19)	0.0644 (7)
H16	−0.1952	0.2600	0.5916	0.077*
C17	−0.0540 (3)	0.2358 (3)	0.50222 (18)	0.0665 (7)
H17	−0.1468	0.1517	0.4662	0.080*
C18	0.1136 (3)	0.2972 (3)	0.48053 (15)	0.0519 (6)
H18	0.1310	0.2549	0.4288	0.062*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.03026 (16)	0.05555 (19)	0.02814 (16)	0.01637 (13)	0.00399 (11)	0.00902 (12)
Cu2	0.02662 (19)	0.0596 (2)	0.02775 (19)	0.01472 (17)	0.00376 (14)	0.00948 (16)
S1	0.0536 (4)	0.0586 (4)	0.0379 (3)	0.0227 (3)	−0.0059 (3)	0.0110 (3)
S2	0.0517 (4)	0.0577 (4)	0.0338 (3)	0.0272 (3)	−0.0046 (2)	0.0058 (2)
S3	0.0567 (4)	0.0674 (4)	0.0326 (3)	0.0351 (3)	−0.0004 (3)	0.0091 (3)
N1	0.0393 (10)	0.0519 (11)	0.0322 (9)	0.0219 (9)	0.0009 (7)	0.0032 (8)
N2	0.0456 (11)	0.0521 (11)	0.0342 (10)	0.0189 (9)	−0.0004 (8)	0.0060 (8)
N3	0.0350 (10)	0.0481 (10)	0.0398 (10)	0.0189 (8)	0.0088 (8)	0.0098 (8)
N4	0.0364 (10)	0.0468 (10)	0.0366 (9)	0.0154 (8)	0.0092 (7)	0.0068 (8)
N5	0.0388 (10)	0.0521 (11)	0.0319 (9)	0.0176 (9)	0.0008 (8)	0.0034 (8)
N6	0.0321 (9)	0.0488 (10)	0.0368 (9)	0.0168 (8)	0.0072 (7)	0.0076 (8)
C1	0.0292 (10)	0.0342 (10)	0.0380 (11)	0.0132 (8)	0.0034 (8)	0.0027 (8)
C2	0.0353 (11)	0.0350 (10)	0.0360 (11)	0.0142 (9)	0.0074 (9)	0.0058 (8)
C3	0.0493 (13)	0.0548 (14)	0.0569 (14)	0.0272 (11)	0.0143 (11)	0.0194 (11)
C4	0.0603 (16)	0.0585 (15)	0.0833 (19)	0.0248 (13)	0.0331 (14)	0.0295 (13)
C5	0.0496 (15)	0.0598 (16)	0.092 (2)	0.0181 (13)	0.0371 (15)	0.0108 (15)
C6	0.0454 (15)	0.0783 (18)	0.091 (2)	0.0373 (14)	0.0234 (14)	0.0189 (15)
C7	0.0480 (14)	0.0622 (15)	0.0637 (15)	0.0341 (12)	0.0167 (11)	0.0207 (12)
C8	0.0430 (13)	0.0516 (13)	0.0521 (14)	0.0156 (11)	0.0092 (10)	0.0027 (11)
C9	0.0410 (13)	0.0519 (14)	0.0832 (19)	0.0076 (11)	0.0160 (13)	0.0103 (13)
C10	0.0532 (16)	0.0714 (17)	0.083 (2)	0.0234 (14)	0.0397 (15)	0.0273 (15)
C11	0.0697 (18)	0.0779 (18)	0.0593 (16)	0.0319 (15)	0.0332 (14)	0.0107 (13)
C12	0.0506 (14)	0.0567 (14)	0.0450 (13)	0.0169 (12)	0.0152 (11)	0.0027 (11)
C13	0.0340 (11)	0.0363 (10)	0.0321 (10)	0.0151 (9)	0.0101 (8)	0.0040 (8)
C14	0.0431 (13)	0.0531 (13)	0.0479 (13)	0.0186 (11)	0.0103 (10)	−0.0003 (10)
C15	0.0556 (15)	0.0687 (17)	0.0684 (17)	0.0294 (14)	0.0283 (13)	0.0045 (13)
C16	0.0349 (13)	0.0709 (17)	0.088 (2)	0.0196 (12)	0.0241 (13)	0.0126 (15)
C17	0.0338 (13)	0.0688 (17)	0.0784 (19)	0.0070 (12)	0.0063 (12)	−0.0058 (14)
C18	0.0373 (12)	0.0595 (14)	0.0507 (14)	0.0148 (11)	0.0045 (10)	−0.0035 (11)

Geometric parameters (Å, º)

Cu1—N2	1.932 (2)	C4—C5	1.364 (3)
Cu1—N1	1.936 (2)	C4—H4	0.9300
Cu1—N4	2.049 (2)	C5—C6	1.364 (3)
Cu1—N3	2.055 (2)	C5—H5	0.9300
Cu1—S2^i	2.991 (2)	C6—C7	1.375 (3)
Cu1—S3^ii	3.045 (2)	C6—H6	0.9300
Cu2—N5	1.933 (2)	C7—H7	0.9300
Cu2—N5^ii	1.933 (2)	C8—C9	1.376 (3)
Cu2—N6	2.044 (2)	C8—H8	0.9300
Cu2—N6^ii	2.044 (2)	C9—C10	1.371 (3)
Cu2—S1	3.085 (2)	C9—H9	0.9300
Cu2—S1^ii	3.085 (2)	C10—C11	1.353 (4)
S1—C1	1.628 (2)	C10—H10	0.9300
S2—C2	1.626 (2)	C11—C12	1.372 (3)
S3—C13	1.628 (2)	C11—H11	0.9300
N1—C1	1.155 (3)	C12—H12	0.9300
N2—C2	1.156 (3)	C14—C15	1.371 (3)
N3—C7	1.332 (2)	C14—H14	0.9300
N3—C3	1.335 (3)	C15—C16	1.363 (3)
N4—C8	1.329 (3)	C15—H15	0.9300
N4—C12	1.336 (3)	C16—C17	1.358 (3)
N5—C13	1.156 (3)	C16—H16	0.9300
N6—C18	1.331 (3)	C17—C18	1.379 (3)
N6—C14	1.332 (3)	C17—H17	0.9300
C3—C4	1.370 (3)	C18—H18	0.9300
C3—H3	0.9300
N2—Cu1—N1	179.93 (6)	N3—C3—H3	118.5
N2—Cu1—N4	88.88 (7)	C4—C3—H3	118.5
N1—Cu1—N4	91.06 (7)	C5—C4—C3	119.6 (2)
N2—Cu1—N3	89.46 (7)	C5—C4—H4	120.2
N1—Cu1—N3	90.60 (7)	C3—C4—H4	120.2
N4—Cu1—N3	178.19 (6)	C6—C5—C4	118.2 (2)
S2^i—Cu1—N1	84.7 (2)	C6—C5—H5	120.9
S2^i—Cu1—N2	95.2 (2)	C4—C5—H5	120.9
S2^i—Cu1—N3	90.3 (2)	C5—C6—C7	119.4 (2)
S2^i—Cu1—N4	90.6 (2)	C5—C6—H6	120.3
S3^ii—Cu1—N1	91.4 (2)	C7—C6—H6	120.3
S3^ii—Cu1—N2	88.7 (2)	N3—C7—C6	123.0 (2)
S3^ii—Cu1—N3	89.9 (2)	N3—C7—H7	118.5
S3^ii—Cu1—N4	89.36 (5)	C6—C7—H7	118.5
S2^i—Cu1—S3^ii	176.1 (2)	N4—C8—C9	123.1 (2)
N5—Cu2—N5^ii	180.0	N4—C8—H8	118.5
N5—Cu2—N6	89.70 (7)	C9—C8—H8	118.5
N5^ii—Cu2—N6	90.30 (7)	C10—C9—C8	118.8 (2)
N5—Cu2—N6^ii	90.30 (7)	C10—C9—H9	120.6
N5^ii—Cu2—N6^ii	89.70 (7)	C8—C9—H9	120.6
N6—Cu2—N6^ii	180.0	C11—C10—C9	118.5 (2)
S1—Cu2—N5	87.71 (5)	C11—C10—H10	120.7
S1—Cu2—N5^ii	92.3 (2)	C9—C10—H10	120.7
S1—Cu2—N6	89.11 (5)	C10—C11—C12	119.9 (2)
S1—Cu2—N6^ii	90.9 (2)	C10—C11—H11	120.1
S1^ii—Cu2—N5	92.3 (2)	C12—C11—H11	120.1
S1^ii—Cu2—N5^ii	87.7 (2)	N4—C12—C11	122.5 (2)
S1^ii—Cu2—N6	90.9 (2)	N4—C12—H12	118.8
S1^ii—Cu2—N6^ii	89.1 (2)	C11—C12—H12	118.8
S1—Cu2—S1^ii	180.0	N5—C13—S3	179.1 (2)
C1—N1—Cu1	169.30 (18)	N6—C14—C15	122.8 (2)
C2—N2—Cu1	169.77 (19)	N6—C14—H14	118.6
C7—N3—C3	116.90 (18)	C15—C14—H14	118.6
C7—N3—Cu1	120.80 (14)	C16—C15—C14	119.4 (2)
C3—N3—Cu1	122.27 (15)	C16—C15—H15	120.3
C8—N4—C12	117.21 (19)	C14—C15—H15	120.3
C8—N4—Cu1	121.44 (15)	C17—C16—C15	118.3 (2)
C12—N4—Cu1	121.34 (15)	C17—C16—H16	120.9
C13—N5—Cu2	167.80 (17)	C15—C16—H16	120.9
C18—N6—C14	117.41 (19)	C16—C17—C18	119.7 (2)
C18—N6—Cu2	121.84 (15)	C16—C17—H17	120.1
C14—N6—Cu2	120.75 (14)	C18—C17—H17	120.1
N1—C1—S1	179.3 (2)	N6—C18—C17	122.3 (2)
N2—C2—S2	179.1 (2)	N6—C18—H18	118.9
N3—C3—C4	122.9 (2)	C17—C18—H18	118.9

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