catena-Poly[[(di-2-pyridylamine-κ²N,N′)copper(I)]-μ-isothio­cyanato-κ²S:S]

The NCS ligand in the title compound, [Cu(NCS)(C₁₀H₉N₃)]_n, bridges adjacent tetra­hedral Cu^I atoms through the sulfur end into a linear chain that runs along the b axis of the ortho­rhom­bic unit cell.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.040
• wR factor = 0.105
• Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.570     0.865
            Tmin(prime) and Tmax expected:      0.722     0.861
            RR(prime) =      0.786
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _reflns_number_total               2467
           Count of symmetry unique reflns         1306
           Completeness (_total/calc)            188.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1161
           Fraction of Friedel pairs measured     0.889
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[(di-2-pyridylamine-κ²N,N')copper(I)]-µ-isothiocyanato- κ²S:S]

Crystal data

[Cu(NCS)(C10H9N3)]	Dx = 1.749 Mg m^−3
Mr = 292.82	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pca21	Cell parameters from 2006 reflections
a = 17.432 (1) Å	θ = 2.4–24.2°
b = 3.8123 (3) Å	µ = 2.13 mm^−1
c = 16.734 (1) Å	T = 295 K
V = 1112.1 (2) Å^3	Column, colourless
Z = 4	0.15 × 0.10 × 0.07 mm
F(000) = 592

Data collection

Bruker APEX area-detector diffractometer	2467 independent reflections
Radiation source: fine-focus sealed tube	2299 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
φ and ω scans	θmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −19→22
Tmin = 0.570, Tmax = 0.865	k = −4→4
6277 measured reflections	l = −21→21

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)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.105	w = 1/[σ^2(Fo^2) + (0.0649P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.001
2467 reflections	Δρmax = 0.58 e Å^−3
154 parameters	Δρmin = −0.32 e Å^−3
1 restraint	Absolute structure: Flack (1983), 1164 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.04 (2)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.12416 (2)	0.4233 (2)	0.50000 (4)	0.0469 (2)
S1	0.17001 (5)	0.8884 (2)	0.43013 (5)	0.0334 (2)
N1	0.1504 (2)	0.3860 (9)	0.6170 (2)	0.034 (1)
N2	0.0252 (2)	0.193 (1)	0.6528 (2)	0.039 (1)
N3	0.0109 (2)	0.3206 (9)	0.5154 (2)	0.033 (1)
N4	0.0737 (2)	0.927 (1)	0.2955 (2)	0.055 (1)
C1	0.2215 (2)	0.467 (1)	0.6413 (3)	0.039 (1)
C2	0.2465 (2)	0.437 (1)	0.7187 (3)	0.043 (1)
C3	0.1946 (3)	0.328 (1)	0.7746 (3)	0.046 (1)
C4	0.1211 (2)	0.249 (1)	0.7528 (2)	0.041 (1)
C5	0.0997 (2)	0.281 (1)	0.6727 (2)	0.031 (1)
C6	−0.0173 (2)	0.195 (1)	0.5836 (2)	0.032 (1)
C7	−0.0922 (2)	0.059 (1)	0.5885 (2)	0.036 (1)
C8	−0.1366 (2)	0.057 (1)	0.5213 (3)	0.041 (1)
C9	−0.1088 (2)	0.196 (1)	0.4506 (2)	0.040 (1)
C10	−0.0347 (2)	0.320 (1)	0.4509 (2)	0.038 (1)
C11	0.1124 (2)	0.908 (1)	0.3506 (2)	0.034 (1)
H2n	−0.0007	0.1194	0.6932	0.047*
H1	0.2561	0.5482	0.6032	0.046*
H2	0.2969	0.4886	0.7326	0.052*
H3	0.2094	0.3080	0.8278	0.056*
H4	0.0858	0.1753	0.7909	0.050*
H7	−0.1110	−0.0289	0.6366	0.044*
H8	−0.1857	−0.0368	0.5231	0.049*
H9	−0.1389	0.2043	0.4047	0.048*
H10	−0.0151	0.4101	0.4034	0.046*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0364 (3)	0.0753 (4)	0.0288 (3)	−0.0137 (2)	0.0010 (2)	0.0085 (3)
S1	0.0313 (4)	0.0383 (5)	0.0306 (4)	−0.0028 (3)	−0.0021 (4)	0.0024 (4)
N1	0.036 (2)	0.039 (2)	0.027 (2)	−0.006 (1)	0.001 (1)	0.003 (1)
N2	0.034 (2)	0.059 (2)	0.025 (2)	−0.007 (2)	0.008 (1)	0.007 (1)
N3	0.026 (1)	0.043 (2)	0.030 (2)	0.002 (1)	0.001 (1)	0.002 (1)
N4	0.055 (2)	0.075 (3)	0.035 (2)	−0.004 (2)	−0.008 (2)	−0.005 (2)
C1	0.033 (2)	0.045 (2)	0.038 (2)	−0.006 (2)	0.004 (2)	−0.003 (2)
C2	0.032 (2)	0.050 (3)	0.048 (2)	0.000 (2)	−0.009 (2)	−0.009 (2)
C3	0.049 (2)	0.058 (3)	0.032 (2)	0.008 (2)	−0.006 (2)	0.003 (2)
C4	0.041 (2)	0.053 (3)	0.030 (2)	0.004 (2)	0.002 (2)	0.006 (2)
C5	0.028 (2)	0.036 (2)	0.029 (2)	0.005 (2)	0.003 (1)	0.000 (2)
C6	0.028 (2)	0.037 (2)	0.031 (2)	0.001 (2)	0.002 (1)	−0.001 (2)
C7	0.030 (2)	0.043 (2)	0.036 (2)	−0.006 (2)	0.006 (2)	0.001 (2)
C8	0.029 (2)	0.044 (2)	0.049 (3)	−0.002 (2)	0.002 (2)	−0.008 (2)
C9	0.036 (2)	0.050 (2)	0.034 (2)	0.005 (2)	−0.007 (2)	−0.004 (2)
C10	0.039 (2)	0.048 (2)	0.029 (2)	0.006 (2)	0.005 (2)	0.000 (2)
C11	0.033 (2)	0.041 (2)	0.027 (2)	−0.004 (2)	0.004 (2)	−0.005 (2)

Geometric parameters (Å, º)

Cu1—N1	2.015 (3)	C4—C5	1.397 (5)
Cu1—N3	2.029 (3)	C6—C7	1.407 (5)
Cu1—S1	2.269 (1)	C7—C8	1.365 (6)
Cu1—S1^i	2.483 (1)	C8—C9	1.384 (6)
S1—C11	1.669 (4)	C9—C10	1.375 (6)
N1—C1	1.342 (5)	N2—H2n	0.86
N1—C5	1.346 (5)	C1—H1	0.93
N2—C6	1.375 (5)	C2—H2	0.93
N2—C5	1.382 (5)	C3—H3	0.93
N3—C6	1.332 (5)	C4—H4	0.93
N3—C10	1.340 (5)	C7—H7	0.93
N4—C11	1.144 (6)	C8—H8	0.93
C1—C2	1.372 (6)	C9—H9	0.93
C2—C3	1.365 (6)	C10—H10	0.93
C3—C4	1.366 (6)
N1—Cu1—N3	94.8 (1)	N2—C6—C7	116.6 (3)
N1—Cu1—S1	118.4 (1)	C8—C7—C6	118.6 (4)
N1—Cu1—S1^i	109.1 (1)	C7—C8—C9	120.3 (4)
N3—Cu1—S1	124.0 (1)	C10—C9—C8	117.2 (4)
N3—Cu1—S1^i	102.4 (1)	N3—C10—C9	124.1 (4)
S1—Cu1—S1^i	106.6 (1)	N4—C11—S1	178.6 (4)
C11—S1—Cu1	103.5 (1)	C6—N2—H2n	112.5
C11—S1—Cu1^ii	98.4 (1)	C5—N2—H2n	112.5
Cu1—S1—Cu1^ii	106.6 (1)	N1—C1—H1	118.0
C1—N1—C5	117.8 (3)	C2—C1—H1	118.0
C1—N1—Cu1	119.2 (3)	C3—C2—H2	121.2
C5—N1—Cu1	123.0 (3)	C1—C2—H2	121.2
C6—N2—C5	135.1 (3)	C2—C3—H3	119.8
C6—N3—C10	118.1 (3)	C4—C3—H3	119.8
C6—N3—Cu1	122.5 (2)	C3—C4—H4	120.4
C10—N3—Cu1	118.4 (2)	C5—C4—H4	120.4
N1—C1—C2	124.1 (4)	C8—C7—H7	120.7
C3—C2—C1	117.6 (4)	C6—C7—H7	120.7
C2—C3—C4	120.3 (4)	C7—C8—H8	119.8
C3—C4—C5	119.3 (4)	C9—C8—H8	119.8
N1—C5—N2	121.5 (3)	C10—C9—H9	121.4
N1—C5—C4	121.0 (3)	C8—C9—H9	121.4
N2—C5—C4	117.5 (3)	N3—C10—H10	118.0
N3—C6—N2	121.7 (3)	C9—C10—H10	118.0
N3—C6—C7	121.7 (3)
N1—Cu1—S1—C11	−159.9 (2)	C2—C3—C4—C5	0.0 (7)
N3—Cu1—S1—C11	−41.2 (2)	C1—N1—C5—N2	180.0 (4)
S1^i—Cu1—S1—C11	76.9 (2)	Cu1—N1—C5—N2	−0.4 (5)
N1—Cu1—S1—Cu1^ii	−56.7 (1)	C1—N1—C5—C4	−1.5 (6)
N3—Cu1—S1—Cu1^ii	61.9 (1)	Cu1—N1—C5—C4	178.1 (3)
S1^i—Cu1—S1—Cu1^ii	180.0	C6—N2—C5—N1	−3.1 (7)
N3—Cu1—N1—C1	−173.9 (3)	C6—N2—C5—C4	178.3 (5)
S1—Cu1—N1—C1	−40.8 (4)	C3—C4—C5—N1	0.3 (7)
S1^i—Cu1—N1—C1	81.2 (3)	C3—C4—C5—N2	178.9 (4)
N3—Cu1—N1—C5	6.5 (3)	C10—N3—C6—N2	−178.6 (4)
S1—Cu1—N1—C5	139.6 (3)	Cu1—N3—C6—N2	13.4 (5)
S1^i—Cu1—N1—C5	−98.3 (3)	C10—N3—C6—C7	1.2 (6)
N1—Cu1—N3—C6	−13.0 (3)	Cu1—N3—C6—C7	−166.9 (3)
S1—Cu1—N3—C6	−142.2 (3)	C5—N2—C6—N3	−4.3 (7)
S1^i—Cu1—N3—C6	97.8 (3)	C5—N2—C6—C7	175.9 (4)
N1—Cu1—N3—C10	179.0 (3)	N3—C6—C7—C8	−0.2 (6)
S1—Cu1—N3—C10	49.8 (3)	N2—C6—C7—C8	179.6 (4)
S1^i—Cu1—N3—C10	−70.2 (3)	C6—C7—C8—C9	−1.6 (6)
C5—N1—C1—C2	2.4 (6)	C7—C8—C9—C10	2.2 (7)
Cu1—N1—C1—C2	−177.2 (4)	C6—N3—C10—C9	−0.5 (6)
N1—C1—C2—C3	−2.1 (7)	Cu1—N3—C10—C9	168.0 (3)
C1—C2—C3—C4	0.8 (7)	C8—C9—C10—N3	−1.2 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2N···N4^iii	0.86	2.14	2.981 (5)	166

Symmetry code: (iii) −x, −y+1, z+1/2.