catena-Poly[[di-μ-thio­cyanato-κ⁴S:S-argentate(I)]-di-μ-thio­cyanato-κ⁴S:N-bis­[diamminecopper(II)]-di-μ-thio­cyanato-κ⁴N:S]

The title compound, [Cu^IIAg^I(SCN)₃(NH₃)₄]_n, consists of two single chains of CuN₆ Jahn–Teller-distorted octa­hedra and AgS₄ tetra­hedra connected by thio­cyanate groups. Both metal atoms are located on twofold rotation axes. The two single chains are connected, forming a double chain along the a axis. Adjacent double chains are linked into a three-dimensional network by N—H...N hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](N-C) = 0.007 Å
• R factor = 0.021
• wR factor = 0.082
• Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Ag1
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N1
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H2     ...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H5     ...          ?

Alert level G
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   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
   4 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1993); software used to prepare material for publication: SHELXL97/2 (Sheldrick, 1997).

catena-Poly[[di-µ-thiocyanato-κ⁴S:S-argentate(I)]-di-µ-thiocyanato- κ⁴S:N-bis[diamminecopper(II)]-di-µ-thiocyanato-κ⁴N:S]

Crystal data

[CuAg(SCN)3(NH3)4]	F(000) = 812
Mr = 413.79	Dx = 2.119 Mg m^−3
Monoclinic, C2/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2y	Cell parameters from 25 reflections
a = 11.485 (2) Å	θ = 12–18°
b = 21.440 (4) Å	µ = 3.61 mm^−1
c = 5.5973 (11) Å	T = 298 K
β = 109.77 (3)°	Parallelepiped, green
V = 1297.0 (5) Å^3	0.18 × 0.07 × 0.06 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	1523 independent reflections
Radiation source: fine-focus sealed tube	1301 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ? ω? scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan (RAPID-AUTO; Rigaku, 1998)	h = 0→14
Tmin = 0.562, Tmax = 0.812	k = 0→27
5870 measured reflections	l = −7→6

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)] = 0.021	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.082	w = 1/[σ^2(Fo^2) + (0.0556P)^2 + 0.7288P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.001
1523 reflections	Δρmax = 0.50 e Å^−3
96 parameters	Δρmin = −0.63 e Å^−3
6 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: 0.004681

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
Ag1	0.5000	0.572288 (19)	0.5000	0.06116 (19)
Cu1	0.0000	0.66352 (2)	0.5000	0.02687 (16)
S1	0.38048 (8)	0.64092 (4)	0.71851 (15)	0.0435 (2)
S2	0.34098 (10)	0.5000	0.1648 (2)	0.0412 (3)
N1	0.1784 (3)	0.67098 (15)	0.2871 (5)	0.0440 (6)
N2	0.1390 (4)	0.5000	0.3415 (9)	0.0480 (9)
N3	−0.0831 (2)	0.59595 (12)	0.2499 (5)	0.0350 (5)
N4	−0.0858 (3)	0.73023 (13)	0.2487 (5)	0.0354 (5)
C1	0.2637 (3)	0.65816 (13)	0.4614 (5)	0.0301 (6)
C2	0.2241 (4)	0.5000	0.2762 (8)	0.0331 (8)
H1	−0.030 (3)	0.5708 (15)	0.228 (7)	0.050*
H2	−0.142 (3)	0.5790 (17)	0.284 (7)	0.050*
H3	−0.113 (3)	0.6146 (17)	0.103 (5)	0.050*
H4	−0.104 (4)	0.719 (2)	0.101 (10)	0.058 (13)*
H5	−0.154 (5)	0.747 (3)	0.268 (9)	0.071 (15)*
H6	−0.047 (4)	0.764 (3)	0.244 (9)	0.062 (13)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ag1	0.0319 (2)	0.0393 (2)	0.1080 (4)	0.000	0.0181 (2)	0.000
Cu1	0.0259 (2)	0.0227 (2)	0.0277 (2)	0.000	0.00343 (17)	0.000
S1	0.0359 (4)	0.0486 (5)	0.0378 (4)	0.0036 (3)	0.0016 (3)	0.0025 (3)
S2	0.0312 (5)	0.0458 (6)	0.0449 (6)	0.000	0.0108 (4)	0.000
N1	0.0391 (13)	0.0501 (16)	0.0406 (13)	0.0067 (13)	0.0105 (12)	0.0050 (12)
N2	0.0372 (19)	0.040 (2)	0.069 (3)	0.000	0.0214 (19)	0.000
N3	0.0351 (12)	0.0297 (12)	0.0375 (12)	−0.0006 (10)	0.0085 (10)	−0.0061 (10)
N4	0.0411 (13)	0.0310 (13)	0.0321 (12)	0.0053 (12)	0.0097 (11)	0.0024 (10)
C1	0.0299 (13)	0.0280 (13)	0.0345 (13)	0.0005 (10)	0.0137 (11)	0.0003 (10)
C2	0.0284 (18)	0.0238 (18)	0.0408 (19)	0.000	0.0035 (15)	0.000

Geometric parameters (Å, º)

Ag1—S1	2.5848 (10)	S2—C2	1.660 (4)
Ag1—S1^i	2.5848 (10)	S2—Ag1^ii	2.6344 (12)
Ag1—S2	2.6344 (12)	N1—C1	1.158 (4)
Ag1—S2^ii	2.6344 (12)	N2—C2	1.153 (6)
Ag1—Ag1^ii	3.0998 (10)	N3—H1	0.85 (4)
Cu1—N4^iii	2.014 (3)	N3—H2	0.85 (4)
Cu1—N4	2.014 (3)	N3—H3	0.873 (18)
Cu1—N3	2.016 (2)	N4—H4	0.81 (5)
Cu1—N3^iii	2.016 (2)	N4—H5	0.90 (5)
S1—C1	1.643 (3)	N4—H6	0.86 (6)
S1—Ag1—S1^i	110.60 (5)	C2—S2—Ag1	100.73 (12)
S1—Ag1—S2	108.71 (3)	C2—S2—Ag1^ii	100.73 (12)
S1^i—Ag1—S2	110.43 (3)	Ag1—S2—Ag1^ii	72.08 (4)
S1—Ag1—S2^ii	110.43 (3)	Cu1—N3—H1	111 (3)
S1^i—Ag1—S2^ii	108.71 (3)	Cu1—N3—H2	112 (3)
S2—Ag1—S2^ii	107.92 (4)	H1—N3—H2	115 (3)
S1—Ag1—Ag1^ii	124.70 (2)	Cu1—N3—H3	106 (3)
S1^i—Ag1—Ag1^ii	124.70 (2)	H1—N3—H3	103 (3)
S2—Ag1—Ag1^ii	53.96 (2)	H2—N3—H3	108 (3)
S2^ii—Ag1—Ag1^ii	53.96 (2)	Cu1—N4—H4	114 (3)
N4^iii—Cu1—N4	89.53 (17)	Cu1—N4—H5	116 (3)
N4^iii—Cu1—N3	179.02 (11)	H4—N4—H5	107 (4)
N4—Cu1—N3	91.17 (12)	Cu1—N4—H6	119 (3)
N4^iii—Cu1—N3^iii	91.17 (12)	H4—N4—H6	100 (4)
N4—Cu1—N3^iii	179.02 (11)	H5—N4—H6	98 (5)
N3—Cu1—N3^iii	88.14 (15)	N1—C1—S1	177.0 (3)
C1—S1—Ag1	96.92 (10)	N2—C2—S2	176.6 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N4—H6···S1^iv	0.86 (6)	2.75 (5)	3.596 (3)	168 (4)
N3—H3···N1^v	0.87 (3)	2.38 (3)	3.255 (4)	175 (2)
N4—H4···N1^v	0.82 (5)	2.29 (5)	3.095 (4)	168 (5)

Symmetry codes: (iv) −x+1/2, −y+3/2, −z+1; (v) −x, y, −z.