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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804005331/na6303sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804005331/na6303Isup2.hkl
Contains datablock I

CCDC reference: 238645

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](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

Computing details top

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 = 471.98Dx = 1.733 Mg m3
Monoclinic, P21/aMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yabCell parameters from 1559 reflections
a = 7.481 (1) Åθ = 2.7–26.4°
b = 10.453 (2) ŵ = 1.49 mm1
c = 12.123 (2) ÅT = 298 K
β = 107.435 (2)°Prism, blue
V = 904.4 (3) Å30.20 × 0.16 × 0.05 mm
Z = 2
Data collection top
Bruker SMART APEX area-detector
diffractometer
1953 independent reflections
Radiation source: fine-focus sealed tube1671 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.03
φ and ω scanθmax = 27.1°, θmin = 1.8°
Absorption correction: multi-scan
SADABS (Bruker, 2002)
h = 99
Tmin = 0.529, Tmax = 0.929k = 1313
4867 measured reflectionsl = 1015
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)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.186H 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 parametersΔρmax = 0.89 e Å3
6 restraintsΔρmin = 0.68 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.50000.50000.50000.0206 (3)
S10.9169 (2)0.69525 (13)1.03472 (11)0.0298 (4)
O11.0718 (6)0.6958 (4)1.2808 (4)0.0368 (10)
O20.9389 (6)0.5173 (5)1.3214 (3)0.0406 (11)
O1w0.5795 (6)0.3165 (4)0.5572 (3)0.0275 (8)
H1w10.513 (6)0.298 (6)0.601 (4)0.033*
H1w20.695 (2)0.312 (6)0.595 (4)0.033*
O2w0.7638 (6)0.5327 (5)0.4895 (4)0.0349 (10)
H2w10.789 (9)0.516 (6)0.427 (3)0.042*
H2w20.841 (7)0.496 (6)0.546 (3)0.042*
N10.5949 (6)0.5710 (4)0.6698 (3)0.0224 (9)
C10.9664 (7)0.6011 (5)1.2538 (4)0.0273 (11)
C20.8546 (8)0.5812 (6)1.1288 (4)0.0303 (12)
H2a0.72220.58931.12090.036*
H2b0.87640.49531.10550.036*
C30.6899 (8)0.6815 (5)0.6940 (4)0.0289 (12)
H30.69350.73330.63230.035*
C40.7816 (8)0.7230 (5)0.8033 (4)0.0292 (12)
H40.84380.80120.81460.035*
C50.7809 (7)0.6466 (5)0.8976 (4)0.0220 (10)
C60.6744 (7)0.5334 (5)0.8736 (4)0.0240 (10)
H60.66280.48140.93330.029*
C70.5879 (7)0.5015 (5)0.7605 (4)0.0232 (10)
H70.51940.42580.74610.028*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0240 (5)0.0225 (5)0.0140 (4)0.0002 (3)0.0036 (3)0.0009 (3)
S10.0335 (7)0.0338 (7)0.0179 (6)0.0082 (5)0.0012 (5)0.0037 (5)
O10.037 (2)0.039 (2)0.026 (2)0.0028 (18)0.0015 (17)0.0081 (17)
O20.042 (2)0.061 (3)0.0172 (19)0.002 (2)0.0066 (17)0.0047 (19)
O1w0.032 (2)0.0256 (19)0.0211 (18)0.0024 (16)0.0022 (15)0.0047 (15)
O2w0.0235 (19)0.055 (3)0.025 (2)0.0010 (18)0.0060 (16)0.0054 (19)
N10.026 (2)0.025 (2)0.0148 (19)0.0032 (17)0.0038 (16)0.0014 (16)
C10.026 (3)0.037 (3)0.017 (2)0.012 (2)0.004 (2)0.003 (2)
C20.033 (3)0.035 (3)0.018 (2)0.001 (2)0.001 (2)0.001 (2)
C30.040 (3)0.028 (3)0.016 (2)0.006 (2)0.003 (2)0.004 (2)
C40.037 (3)0.027 (3)0.021 (3)0.010 (2)0.004 (2)0.001 (2)
C50.021 (2)0.025 (2)0.018 (2)0.0001 (19)0.0018 (18)0.0042 (19)
C60.031 (3)0.023 (2)0.018 (2)0.002 (2)0.008 (2)0.0025 (19)
C70.029 (3)0.018 (2)0.022 (2)0.0032 (19)0.005 (2)0.0013 (19)
Geometric parameters (Å, º) top
Cu1—O1w2.066 (4)N1—C71.332 (7)
Cu1—O1wi2.066 (4)N1—C31.342 (7)
Cu1—O2w2.044 (4)C1—C21.509 (7)
Cu1—O2wi2.044 (4)C2—H2a0.9700
Cu1—N12.101 (4)C2—H2b0.9700
Cu1—N1i2.101 (4)C3—C41.368 (7)
S1—C51.745 (5)C3—H30.9300
S1—C21.805 (6)C4—C51.397 (7)
O1—C11.246 (7)C4—H40.9300
O2—C11.258 (7)C5—C61.407 (7)
O1w—H1w10.85C6—C71.371 (7)
O1w—H1w20.85C6—H60.9300
O2w—H2w10.85C7—H70.9300
O2w—H2w20.85
O1w—Cu1—O1wi180O1—C1—O2126.6 (5)
O1w—Cu1—O2w89.4 (2)O1—C1—C2119.3 (5)
O1w—Cu1—O2wi90.6 (2)O2—C1—C2114.1 (5)
O1w—Cu1—N191.2 (2)C1—C2—S1111.9 (4)
O1w—Cu1—N1i88.9 (2)C1—C2—H2a109.2
O1wi—Cu1—O2w90.6 (2)S1—C2—H2a109.2
O1wi—Cu1—O2wi89.4 (2)C1—C2—H2b109.2
O1wi—Cu1—N188.9 (2)S1—C2—H2b109.2
O1wi—Cu1—N1i91.2 (2)H2a—C2—H2b107.9
O2w—Cu1—O2wi180N1—C3—C4124.3 (5)
O2w—Cu1—N187.3 (2)N1—C3—H3117.8
O2w—Cu1—N1i92.7 (2)C4—C3—H3117.8
O2wi—Cu1—N192.7 (2)C3—C4—C5119.2 (5)
O2wi—Cu1—N1i87.3 (2)C3—C4—H4120.4
N1—Cu1—N1i180C5—C4—H4120.4
C5—S1—C2102.8 (3)C4—C5—C6116.9 (4)
Cu1—O1w—H1w1105C4—C5—S1118.0 (4)
Cu1—O1w—H1w2112C6—C5—S1125.1 (4)
H1w1—O1w—H1w2110C7—C6—C5118.7 (5)
Cu1—O2w—H2w1120C7—C6—H6120.7
Cu1—O2w—H2w2108C5—C6—H6120.7
H2w1—O2w—H2w2111N1—C7—C6124.7 (5)
C7—N1—C3116.0 (4)N1—C7—H7117.6
C7—N1—Cu1122.1 (3)C6—C7—H7117.6
C3—N1—Cu1121.3 (3)
O2wi—Cu1—N1—C758.3 (4)Cu1—N1—C3—C4168.9 (5)
O2w—Cu1—N1—C7121.7 (4)N1—C3—C4—C50.8 (9)
O1w—Cu1—N1—C732.4 (4)C3—C4—C5—C63.7 (8)
O1wi—Cu1—N1—C7147.6 (4)C3—C4—C5—S1174.2 (5)
O2wi—Cu1—N1—C3131.3 (4)C2—S1—C5—C4174.0 (4)
O2w—Cu1—N1—C348.7 (4)C2—S1—C5—C68.2 (5)
O1w—Cu1—N1—C3138.1 (4)C4—C5—C6—C73.7 (8)
O1wi—Cu1—N1—C341.9 (4)S1—C5—C6—C7174.1 (4)
O1—C1—C2—S16.5 (7)C3—N1—C7—C62.1 (8)
O2—C1—C2—S1174.4 (4)Cu1—N1—C7—C6168.8 (4)
C5—S1—C2—C1176.7 (4)C5—C6—C7—N10.8 (8)
C7—N1—C3—C42.1 (8)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O1ii0.851.942.758 (6)163
O1w—H1w1···O1iii0.852.042.840 (6)157
O2w—H2w1···O2iv0.851.942.738 (6)156
O2w—H2w2···O2ii0.851.932.724 (6)156
C7—H7···O1iii0.932.493.395 (6)163
Symmetry codes: (ii) x+2, y+1, z+2; (iii) x+3/2, y1/2, z+2; (iv) x, y, z1.
 

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