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The Cu atom in the title compound, [Cu(C7H6NO2S)2(H2O)2(NH3)2], lies on a special position at a crystallographic inversion centre and has a tetragonally distorted octahedral coordination involving the N atoms of two ammine ligands [Cu-N = 2.010 (2) Å], the N atoms of two pyridyl­thio­acetate ligands [Cu-N = 2.033 (2) Å] and the O atoms of two water mol­ecules [Cu-O = 2.472 (2) Å].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803028629/ya6187sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803028629/ya6187Isup2.hkl
Contains datablock I

CCDC reference: 234783

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • R factor = 0.034
  • wR factor = 0.090
  • Data-to-parameter ratio = 14.9

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: 0.434 0.841 Tmin' and Tmax expected: 0.555 0.841 RR' = 0.783 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.76 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1W = 7.09 su PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.06 PLAT706_ALERT_1_C H...A Calc 2.143(15), Rep 2.160(10), Dev.. 1.13 Sigma H3# -O1 1.555 2.554 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 5
0 ALERT level A = In general: serious problem 0 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 2 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

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); 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.

Diamminediaquabis(4-pyridylthioacetato)copper(II) top
Crystal data top
[Cu(C7H6NO2S)2(H2O)2(NH3)2]F(000) = 972
Mr = 470.02Dx = 1.677 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 23.263 (1) ÅCell parameters from 6563 reflections
b = 7.0762 (3) Åθ = 3.0–28.3°
c = 11.5216 (5) ŵ = 1.44 mm1
β = 100.989 (1)°T = 298 K
V = 1861.8 (1) Å3Plate, blue
Z = 40.40 × 0.30 × 0.12 mm
Data collection top
Bruker APEX area-detector
diffractometer
2139 independent reflections
Radiation source: fine-focus sealed tube1744 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
φ and ω scanθmax = 27.5°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 3030
Tmin = 0.434, Tmax = 0.841k = 99
10239 measured reflectionsl = 1414
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090H atoms treated by a mixture of independent and constrained refinement
S = 0.95 w = 1/[σ2(Fo2) + (0.0477P)2]
where P = (Fo2 + 2Fc2)/3
2139 reflections(Δ/σ)max = 0.001
144 parametersΔρmax = 0.40 e Å3
5 restraintsΔρmin = 0.48 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.25000.25000.00000.0228 (1)
S10.02126 (2)0.26497 (8)0.08209 (5)0.0344 (2)
O10.17033 (7)0.2496 (2)0.1354 (2)0.0403 (4)
O20.14202 (7)0.2702 (2)0.0598 (2)0.0398 (4)
O1w0.2699 (1)0.5376 (2)0.1228 (1)0.0356 (4)
N10.1649 (1)0.2402 (2)0.0191 (2)0.0252 (4)
N20.2269 (1)0.4358 (3)0.1326 (2)0.0280 (4)
C10.1515 (1)0.2612 (2)0.1263 (2)0.0273 (4)
C20.0951 (1)0.2676 (2)0.1459 (2)0.0285 (5)
C30.0489 (1)0.2527 (2)0.0496 (2)0.0256 (4)
C40.0624 (1)0.2284 (3)0.0617 (2)0.0302 (5)
C50.1202 (1)0.2222 (3)0.0726 (2)0.0295 (5)
C60.0693 (1)0.2479 (2)0.0592 (2)0.0279 (5)
C70.1330 (1)0.2574 (2)0.0429 (2)0.0295 (5)
H2n10.202 (1)0.522 (2)0.113 (2)0.028 (6)*
H2n20.257 (1)0.507 (3)0.141 (2)0.070 (9)*
H2n30.209 (1)0.379 (3)0.200 (1)0.055 (8)*
H1w10.242 (1)0.612 (3)0.115 (2)0.036 (6)*
H1w20.296 (1)0.601 (3)0.102 (2)0.039 (7)*
H10.18200.27220.19110.033*
H20.08790.28160.22210.034*
H40.03280.21660.12800.036*
H50.12880.20460.14750.035*
H6a0.06140.35060.10970.033*
H6b0.06250.12960.09690.033*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0139 (2)0.0331 (2)0.0213 (2)0.0020 (1)0.0030 (1)0.0040 (1)
S10.0159 (3)0.0559 (4)0.0317 (3)0.0003 (2)0.0056 (2)0.0022 (2)
O10.021 (1)0.058 (1)0.039 (1)0.001 (1)0.001 (1)0.002 (1)
O20.023 (1)0.060 (1)0.037 (1)0.001 (1)0.008 (1)0.002 (1)
N10.017 (1)0.033 (1)0.026 (1)0.002 (1)0.003 (1)0.001 (1)
N20.023 (1)0.036 (1)0.024 (1)0.003 (1)0.003 (1)0.003 (1)
O1w0.026 (1)0.045 (1)0.038 (1)0.000 (1)0.009 (1)0.003 (1)
C10.020 (1)0.037 (1)0.024 (1)0.000 (1)0.001 (1)0.001 (1)
C20.021 (1)0.038 (1)0.027 (1)0.001 (1)0.006 (1)0.001 (1)
C30.018 (1)0.028 (1)0.032 (1)0.000 (1)0.006 (1)0.001 (1)
C40.019 (1)0.043 (1)0.027 (1)0.001 (1)0.000 (1)0.002 (1)
C50.022 (1)0.042 (1)0.024 (1)0.001 (1)0.003 (1)0.001 (1)
C60.019 (1)0.033 (1)0.031 (1)0.001 (1)0.005 (1)0.000 (1)
C70.019 (1)0.027 (1)0.042 (1)0.002 (1)0.006 (1)0.003 (1)
Geometric parameters (Å, º) top
Cu1—N12.033 (2)C3—C41.388 (3)
Cu1—N1i2.033 (2)C4—C51.375 (3)
Cu1—N22.010 (2)C6—C71.530 (3)
Cu1—N2i2.010 (2)N2—H2n10.89 (1)
Cu1—O1w2.472 (2)N2—H2n20.88 (1)
Cu1—O1wi2.472 (2)N2—H2n30.89 (1)
S1—C31.745 (2)O1w—H1w10.83 (1)
S1—C61.795 (2)O1w—H1w20.82 (1)
O1—C71.242 (3)C1—H10.93
O2—C71.245 (3)C2—H20.93
N1—C51.340 (3)C4—H40.93
N1—C11.339 (3)C5—H50.93
C1—C21.373 (3)C6—H6a0.97
C2—C31.394 (3)C6—H6b0.97
N1—Cu1—N1i180C7—C6—S1109.6 (2)
N1—Cu1—N288.9 (1)O1—C7—O2127.0 (2)
N1—Cu1—N2i91.1 (1)O1—C7—C6115.4 (2)
N1—Cu1—O1w92.7 (1)O2—C7—C6117.6 (2)
N1—Cu1—O1wi87.3 (1)Cu1—N2—H2n1110 (1)
N1i—Cu1—N291.1 (1)Cu1—N2—H2n2111 (2)
N1i—Cu1—N2i88.9 (1)H2n1—N2—H2n2101 (2)
N1i—Cu1—O1w87.3 (1)Cu1—N2—H2n3112 (2)
N1i—Cu1—O1wi92.7 (1)H2n1—N2—H2n3108 (2)
N2—Cu1—N2i180H2n2—N2—H2n3114 (2)
N2—Cu1—O1w83.7 (1)Cu1—O1w—H1w1114 (2)
N2—Cu1—O1wi96.3 (1)Cu1—O1w—H1w2110 (2)
N2i—Cu1—O1w96.3 (1)H1w1—O1w—H1w2103 (2)
N2i—Cu1—O1wi83.7 (1)N1—C1—H1118.2
O1w—Cu1—O1wi180C2—C1—H1118.2
C3—S1—C6104.3 (1)C1—C2—H2120.6
C5—N1—C1117.1 (2)C3—C2—H2120.6
C5—N1—Cu1122.9 (2)C5—C4—H4120.5
C1—N1—Cu1120.0 (1)C3—C4—H4120.5
N1—C1—C2123.7 (2)N1—C5—H5118.3
C1—C2—C3118.8 (2)C4—C5—H5118.3
C4—C3—C2118.0 (2)C7—C6—H6a109.8
C4—C3—S1126.2 (2)S1—C6—H6a109.8
C2—C3—S1115.9 (2)C7—C6—H6b109.8
C5—C4—C3119.1 (2)S1—C6—H6b109.8
N1—C5—C4123.4 (2)H6a—C6—H6b108.2
N2i—Cu1—N1—C5133.8 (2)C1—C2—C3—S1179.3 (1)
N2—Cu1—N1—C546.2 (2)C6—S1—C3—C42.0 (2)
O1wi—Cu1—N1—C550.2 (1)C6—S1—C3—C2178.5 (1)
O1w—Cu1—N1—C5129.8 (1)C2—C3—C4—C50.7 (3)
N2i—Cu1—N1—C149.5 (1)S1—C3—C4—C5179.8 (2)
N2—Cu1—N1—C1130.5 (1)C1—N1—C5—C41.4 (3)
O1wi—Cu1—N1—C1133.1 (1)Cu1—N1—C5—C4175.4 (1)
O1w—Cu1—N1—C146.9 (1)C3—C4—C5—N10.6 (3)
C5—N1—C1—C20.9 (3)C3—S1—C6—C7179.9 (1)
Cu1—N1—C1—C2176.0 (1)S1—C6—C7—O1179.0 (1)
N1—C1—C2—C30.4 (3)S1—C6—C7—O21.6 (2)
C1—C2—C3—C41.2 (3)
Symmetry code: (i) x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2n2···O1ii0.88 (1)2.40 (1)3.267 (2)167 (2)
N2—H2n1···O2iii0.89 (1)2.20 (1)3.092 (2)178 (2)
N2—H2n3···O1iv0.89 (1)2.16 (1)3.045 (2)177 (2)
O1w—H1w1···O1iii0.83 (1)1.98 (1)2.790 (2)164 (2)
O1w—H1w2···O2ii0.82 (1)2.01 (1)2.828 (2)176 (2)
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x, y+1, z; (iv) x, y, z1/2.
 

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