The Cu atom in the zwitterionic title compound, [Cu(C7H6NO2S)2(H2O)4], lies on a center of symmetry. It is linked to the pyridyl N atoms of two anionic groups and to four water molecules in an octahedral arrangement. The compound is isostructural with the Ni analog, whose structure has been reported [Zhang, Fang, Wu & Ng (2004). Acta Cryst. E60, m135-m136].
Supporting information
CCDC reference: 238645
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.007 Å
- R factor = 0.059
- wR factor = 0.186
- Data-to-parameter ratio = 14.4
checkCIF/PLATON results
No syntax errors found
Alert level B
ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
Tmin and Tmax reported: 0.529 0.929
Tmin' and Tmax expected: 0.737 0.928
RR' = 0.717
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.71
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
PLAT741_ALERT_1_C Bond Calc 0.85(5), Rep 0.85000 ...... Missing su
O1W -H1W1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.85(3), Rep 0.85000 ...... Missing su
O1W -H1W2 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.85(5), Rep 0.85000 ...... Missing su
O2W -H2W1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 0.84(5), Rep 0.85000 ...... Missing su
O2W -H2W2 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 105(4), Rep 105.00 ...... Missing su
CU1 -O1W -H1W1 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 112(4), Rep 112.00 ...... Missing su
CU1 -O1W -H1W2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 110(4), Rep 110.00 ...... Missing su
H1W1 -O1W -H1W2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120(4), Rep 120.00 ...... Missing su
CU1 -O2W -H2W1 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 108(4), Rep 108.00 ...... Missing su
CU1 -O2W -H2W2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 110(5), Rep 111.00 ...... Missing su
H2W1 -O2W -H2W2 1.555 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.85(3), Rep 0.85000 ...... Missing su
O1W -H2# 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.85(5), Rep 0.85000 ...... Missing su
O1W -H1# 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.85(5), Rep 0.85000 ...... Missing su
O2W -H3# 1.555 1.555
PLAT745_ALERT_1_C D-H Calc 0.84(5), Rep 0.85000 ...... Missing su
O2W -H4# 1.555 1.555
PLAT746_ALERT_1_C H...A Calc 1.94(4), Rep 1.94000 ...... Missing su
H2# -O1 1.555 3.767
PLAT746_ALERT_1_C H...A Calc 2.04(5), Rep 2.04000 ...... Missing su
H1# -O1 1.555 2.647
PLAT746_ALERT_1_C H...A Calc 1.94(6), Rep 1.94000 ...... Missing su
H3# -O2 1.555 1.554
PLAT746_ALERT_1_C H...A Calc 1.93(4), Rep 1.93000 ...... Missing su
H4# -O2 1.555 3.767
0 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
23 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
19 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
4 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Tetraaquabis(4-pyridylthioactetato)copper(II)
top
Crystal data top
[Cu(C7H6NO2S)2(H2O)4] | F(000) = 486 |
Mr = 471.98 | Dx = 1.733 Mg m−3 |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yab | Cell parameters from 1559 reflections |
a = 7.481 (1) Å | θ = 2.7–26.4° |
b = 10.453 (2) Å | µ = 1.49 mm−1 |
c = 12.123 (2) Å | T = 298 K |
β = 107.435 (2)° | Prism, blue |
V = 904.4 (3) Å3 | 0.20 × 0.16 × 0.05 mm |
Z = 2 | |
Data collection top
Bruker SMART APEX area-detector diffractometer | 1953 independent reflections |
Radiation source: fine-focus sealed tube | 1671 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.03 |
φ and ω scan | θmax = 27.1°, θmin = 1.8° |
Absorption correction: multi-scan SADABS (Bruker, 2002) | h = −9→9 |
Tmin = 0.529, Tmax = 0.929 | k = −13→13 |
4867 measured reflections | l = −10→15 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.186 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0727P)2 + 3.5831P] where P = (Fo2 + 2Fc2)/3 |
1953 reflections | (Δ/σ)max = 0.001 |
136 parameters | Δρmax = 0.89 e Å−3 |
6 restraints | Δρmin = −0.68 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cu1 | 0.5000 | 0.5000 | 0.5000 | 0.0206 (3) | |
S1 | 0.9169 (2) | 0.69525 (13) | 1.03472 (11) | 0.0298 (4) | |
O1 | 1.0718 (6) | 0.6958 (4) | 1.2808 (4) | 0.0368 (10) | |
O2 | 0.9389 (6) | 0.5173 (5) | 1.3214 (3) | 0.0406 (11) | |
O1w | 0.5795 (6) | 0.3165 (4) | 0.5572 (3) | 0.0275 (8) | |
H1w1 | 0.513 (6) | 0.298 (6) | 0.601 (4) | 0.033* | |
H1w2 | 0.695 (2) | 0.312 (6) | 0.595 (4) | 0.033* | |
O2w | 0.7638 (6) | 0.5327 (5) | 0.4895 (4) | 0.0349 (10) | |
H2w1 | 0.789 (9) | 0.516 (6) | 0.427 (3) | 0.042* | |
H2w2 | 0.841 (7) | 0.496 (6) | 0.546 (3) | 0.042* | |
N1 | 0.5949 (6) | 0.5710 (4) | 0.6698 (3) | 0.0224 (9) | |
C1 | 0.9664 (7) | 0.6011 (5) | 1.2538 (4) | 0.0273 (11) | |
C2 | 0.8546 (8) | 0.5812 (6) | 1.1288 (4) | 0.0303 (12) | |
H2a | 0.7222 | 0.5893 | 1.1209 | 0.036* | |
H2b | 0.8764 | 0.4953 | 1.1055 | 0.036* | |
C3 | 0.6899 (8) | 0.6815 (5) | 0.6940 (4) | 0.0289 (12) | |
H3 | 0.6935 | 0.7333 | 0.6323 | 0.035* | |
C4 | 0.7816 (8) | 0.7230 (5) | 0.8033 (4) | 0.0292 (12) | |
H4 | 0.8438 | 0.8012 | 0.8146 | 0.035* | |
C5 | 0.7809 (7) | 0.6466 (5) | 0.8976 (4) | 0.0220 (10) | |
C6 | 0.6744 (7) | 0.5334 (5) | 0.8736 (4) | 0.0240 (10) | |
H6 | 0.6628 | 0.4814 | 0.9333 | 0.029* | |
C7 | 0.5879 (7) | 0.5015 (5) | 0.7605 (4) | 0.0232 (10) | |
H7 | 0.5194 | 0.4258 | 0.7461 | 0.028* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0240 (5) | 0.0225 (5) | 0.0140 (4) | −0.0002 (3) | 0.0036 (3) | 0.0009 (3) |
S1 | 0.0335 (7) | 0.0338 (7) | 0.0179 (6) | −0.0082 (5) | 0.0012 (5) | −0.0037 (5) |
O1 | 0.037 (2) | 0.039 (2) | 0.026 (2) | 0.0028 (18) | −0.0015 (17) | −0.0081 (17) |
O2 | 0.042 (2) | 0.061 (3) | 0.0172 (19) | 0.002 (2) | 0.0066 (17) | 0.0047 (19) |
O1w | 0.032 (2) | 0.0256 (19) | 0.0211 (18) | 0.0024 (16) | 0.0022 (15) | 0.0047 (15) |
O2w | 0.0235 (19) | 0.055 (3) | 0.025 (2) | 0.0010 (18) | 0.0060 (16) | 0.0054 (19) |
N1 | 0.026 (2) | 0.025 (2) | 0.0148 (19) | −0.0032 (17) | 0.0038 (16) | −0.0014 (16) |
C1 | 0.026 (3) | 0.037 (3) | 0.017 (2) | 0.012 (2) | 0.004 (2) | −0.003 (2) |
C2 | 0.033 (3) | 0.035 (3) | 0.018 (2) | −0.001 (2) | 0.001 (2) | 0.001 (2) |
C3 | 0.040 (3) | 0.028 (3) | 0.016 (2) | −0.006 (2) | 0.003 (2) | 0.004 (2) |
C4 | 0.037 (3) | 0.027 (3) | 0.021 (3) | −0.010 (2) | 0.004 (2) | −0.001 (2) |
C5 | 0.021 (2) | 0.025 (2) | 0.018 (2) | 0.0001 (19) | 0.0018 (18) | −0.0042 (19) |
C6 | 0.031 (3) | 0.023 (2) | 0.018 (2) | −0.002 (2) | 0.008 (2) | 0.0025 (19) |
C7 | 0.029 (3) | 0.018 (2) | 0.022 (2) | −0.0032 (19) | 0.005 (2) | −0.0013 (19) |
Geometric parameters (Å, º) top
Cu1—O1w | 2.066 (4) | N1—C7 | 1.332 (7) |
Cu1—O1wi | 2.066 (4) | N1—C3 | 1.342 (7) |
Cu1—O2w | 2.044 (4) | C1—C2 | 1.509 (7) |
Cu1—O2wi | 2.044 (4) | C2—H2a | 0.9700 |
Cu1—N1 | 2.101 (4) | C2—H2b | 0.9700 |
Cu1—N1i | 2.101 (4) | C3—C4 | 1.368 (7) |
S1—C5 | 1.745 (5) | C3—H3 | 0.9300 |
S1—C2 | 1.805 (6) | C4—C5 | 1.397 (7) |
O1—C1 | 1.246 (7) | C4—H4 | 0.9300 |
O2—C1 | 1.258 (7) | C5—C6 | 1.407 (7) |
O1w—H1w1 | 0.85 | C6—C7 | 1.371 (7) |
O1w—H1w2 | 0.85 | C6—H6 | 0.9300 |
O2w—H2w1 | 0.85 | C7—H7 | 0.9300 |
O2w—H2w2 | 0.85 | | |
| | | |
O1w—Cu1—O1wi | 180 | O1—C1—O2 | 126.6 (5) |
O1w—Cu1—O2w | 89.4 (2) | O1—C1—C2 | 119.3 (5) |
O1w—Cu1—O2wi | 90.6 (2) | O2—C1—C2 | 114.1 (5) |
O1w—Cu1—N1 | 91.2 (2) | C1—C2—S1 | 111.9 (4) |
O1w—Cu1—N1i | 88.9 (2) | C1—C2—H2a | 109.2 |
O1wi—Cu1—O2w | 90.6 (2) | S1—C2—H2a | 109.2 |
O1wi—Cu1—O2wi | 89.4 (2) | C1—C2—H2b | 109.2 |
O1wi—Cu1—N1 | 88.9 (2) | S1—C2—H2b | 109.2 |
O1wi—Cu1—N1i | 91.2 (2) | H2a—C2—H2b | 107.9 |
O2w—Cu1—O2wi | 180 | N1—C3—C4 | 124.3 (5) |
O2w—Cu1—N1 | 87.3 (2) | N1—C3—H3 | 117.8 |
O2w—Cu1—N1i | 92.7 (2) | C4—C3—H3 | 117.8 |
O2wi—Cu1—N1 | 92.7 (2) | C3—C4—C5 | 119.2 (5) |
O2wi—Cu1—N1i | 87.3 (2) | C3—C4—H4 | 120.4 |
N1—Cu1—N1i | 180 | C5—C4—H4 | 120.4 |
C5—S1—C2 | 102.8 (3) | C4—C5—C6 | 116.9 (4) |
Cu1—O1w—H1w1 | 105 | C4—C5—S1 | 118.0 (4) |
Cu1—O1w—H1w2 | 112 | C6—C5—S1 | 125.1 (4) |
H1w1—O1w—H1w2 | 110 | C7—C6—C5 | 118.7 (5) |
Cu1—O2w—H2w1 | 120 | C7—C6—H6 | 120.7 |
Cu1—O2w—H2w2 | 108 | C5—C6—H6 | 120.7 |
H2w1—O2w—H2w2 | 111 | N1—C7—C6 | 124.7 (5) |
C7—N1—C3 | 116.0 (4) | N1—C7—H7 | 117.6 |
C7—N1—Cu1 | 122.1 (3) | C6—C7—H7 | 117.6 |
C3—N1—Cu1 | 121.3 (3) | | |
| | | |
O2wi—Cu1—N1—C7 | 58.3 (4) | Cu1—N1—C3—C4 | −168.9 (5) |
O2w—Cu1—N1—C7 | −121.7 (4) | N1—C3—C4—C5 | 0.8 (9) |
O1w—Cu1—N1—C7 | −32.4 (4) | C3—C4—C5—C6 | −3.7 (8) |
O1wi—Cu1—N1—C7 | 147.6 (4) | C3—C4—C5—S1 | 174.2 (5) |
O2wi—Cu1—N1—C3 | −131.3 (4) | C2—S1—C5—C4 | 174.0 (4) |
O2w—Cu1—N1—C3 | 48.7 (4) | C2—S1—C5—C6 | −8.2 (5) |
O1w—Cu1—N1—C3 | 138.1 (4) | C4—C5—C6—C7 | 3.7 (8) |
O1wi—Cu1—N1—C3 | −41.9 (4) | S1—C5—C6—C7 | −174.1 (4) |
O1—C1—C2—S1 | 6.5 (7) | C3—N1—C7—C6 | −2.1 (8) |
O2—C1—C2—S1 | −174.4 (4) | Cu1—N1—C7—C6 | 168.8 (4) |
C5—S1—C2—C1 | 176.7 (4) | C5—C6—C7—N1 | −0.8 (8) |
C7—N1—C3—C4 | 2.1 (8) | | |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w2···O1ii | 0.85 | 1.94 | 2.758 (6) | 163 |
O1w—H1w1···O1iii | 0.85 | 2.04 | 2.840 (6) | 157 |
O2w—H2w1···O2iv | 0.85 | 1.94 | 2.738 (6) | 156 |
O2w—H2w2···O2ii | 0.85 | 1.93 | 2.724 (6) | 156 |
C7—H7···O1iii | 0.93 | 2.49 | 3.395 (6) | 163 |
Symmetry codes: (ii) −x+2, −y+1, −z+2; (iii) −x+3/2, y−1/2, −z+2; (iv) x, y, z−1. |