Download citation
Download citation
link to html
The dimeric mol­ecule of the hydro­thermally synthesized binuclear complex [Cu2(C2H6NO3S)2(ClO4)2(C10H8N2)2], a tauride complex, occupies a special position on an inversion centre. The Cu atom has a severely distorted octahedral coordination, with four short and two substantially longer bonds. The four short bonds involve two bi­pyridine and one taurine N atoms [Cu—Nbipyridine = 1.990 (3) and 2.025 (3) Å, Cu—Ntaurine = 1.992 (3) Å] as well as one of the taurine O atoms [Cu—O = 1.964 (3) Å]. The second taurine O atom belonging to the second bridging mol­ecule forms a much longer Cu—O bond [2.363 (4) Å], and the perchlorate O atom participates in the longest Cu—O bond [2.675 (3) Å]. The mol­ecules are linked via N—H...O bonds into infinite chains running along the a axis of the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804025541/ya6222sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804025541/ya6222Isup2.hkl
Contains datablock I

CCDC reference: 255435

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.038
  • wR factor = 0.166
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.09 Ratio PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O4
Alert level C PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Cl1 PLAT432_ALERT_2_C Short Inter X...Y Contact O1 .. C11 .. 2.93 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXS97 (Sheldrick, 1996); program(s) used to refine structure: SHELXS97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Bis(µ-2-aminoethanesulfonato)-κ3N,O:O';κ3O':N,O;-bis[(bipyridine- κ2N,N')(perchlorate-κO)copper(II)] top
Crystal data top
[Cu2(C2H6NO3S)2(ClO4)2(C10H8N2)2]F(000) = 900
Mr = 886.65Dx = 1.855 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 105 reflections
a = 6.741 (3) Åθ = 1.9–27.5°
b = 15.58 (3) ŵ = 1.72 mm1
c = 15.126 (6) ÅT = 293 K
β = 91.401 (12)°Prism, blue
V = 1588 (3) Å30.34 × 0.10 × 0.05 mm
Z = 2
Data collection top
Siemens P4
diffractometer
3601 independent reflections
Radiation source: fine-focus sealed tube3102 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
ω scansθmax = 27.5°, θmin = 1.9°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 78
Tmin = 0.814, Tmax = 0.918k = 2020
12077 measured reflectionsl = 1919
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.166H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.1151P)2]
where P = (Fo2 + 2Fc2)/3
3601 reflections(Δ/σ)max < 0.001
226 parametersΔρmax = 0.78 e Å3
0 restraintsΔρmin = 0.86 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu10.01450 (6)0.39221 (3)0.61644 (3)0.01268 (18)
S10.26593 (12)0.41771 (5)0.44523 (5)0.0123 (2)
Cl10.16206 (14)0.16356 (6)0.60864 (6)0.0205 (2)
O10.4671 (4)0.38616 (16)0.44447 (19)0.0202 (6)
O20.2361 (4)0.49032 (15)0.38650 (17)0.0162 (5)
O30.1923 (4)0.43816 (16)0.53586 (16)0.0170 (5)
O40.2154 (6)0.2523 (2)0.6162 (3)0.0524 (11)
O50.3145 (7)0.1186 (3)0.5610 (3)0.0663 (15)
O60.1387 (6)0.1279 (3)0.6943 (2)0.0446 (9)
O70.0215 (4)0.15787 (17)0.56111 (18)0.0253 (6)
N10.1351 (4)0.43951 (19)0.7172 (2)0.0152 (6)
N20.1918 (5)0.34938 (19)0.7170 (2)0.0161 (6)
N30.1637 (4)0.33620 (18)0.52007 (19)0.0131 (6)
H1N30.29230.35080.52740.016*
H2N30.15600.27910.52820.016*
C10.3087 (5)0.4823 (2)0.7113 (2)0.0154 (7)
H10.36980.48970.65610.019*
C20.3987 (6)0.5155 (2)0.7855 (3)0.0187 (7)
H20.51720.54580.77980.022*
C30.3101 (6)0.5029 (2)0.8674 (3)0.0221 (8)
H30.36810.52450.91800.027*
C40.1328 (6)0.4575 (2)0.8736 (2)0.0185 (7)
H40.07150.44770.92840.022*
C50.0495 (5)0.4273 (2)0.7981 (2)0.0139 (7)
C60.1399 (5)0.3791 (2)0.7969 (2)0.0144 (7)
C70.2567 (6)0.3643 (2)0.8724 (2)0.0169 (7)
H70.21950.38580.92690.020*
C80.4305 (6)0.3166 (2)0.8649 (3)0.0209 (8)
H80.51100.30600.91450.025*
C90.4820 (6)0.2854 (3)0.7836 (3)0.0228 (8)
H90.59620.25250.77760.027*
C100.3602 (6)0.3038 (3)0.7104 (3)0.0214 (8)
H100.39640.28390.65510.026*
C110.1055 (5)0.3541 (2)0.4264 (2)0.0128 (7)
H11A0.18670.31990.38770.015*
H11B0.12950.41410.41340.015*
C120.1121 (5)0.3336 (2)0.4082 (2)0.0145 (7)
H12A0.14630.28070.43810.017*
H12B0.13460.32510.34520.017*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0105 (3)0.0142 (3)0.0132 (3)0.00315 (14)0.00084 (18)0.00093 (14)
S10.0078 (4)0.0143 (4)0.0147 (4)0.0005 (3)0.0009 (3)0.0008 (3)
Cl10.0245 (5)0.0190 (5)0.0181 (4)0.0050 (3)0.0037 (4)0.0020 (3)
O10.0101 (13)0.0241 (14)0.0263 (14)0.0037 (10)0.0003 (11)0.0021 (10)
O20.0148 (12)0.0143 (12)0.0193 (12)0.0003 (10)0.0005 (10)0.0027 (9)
O30.0155 (13)0.0202 (13)0.0153 (12)0.0073 (10)0.0034 (10)0.0026 (9)
O40.046 (2)0.0276 (18)0.085 (3)0.0100 (16)0.043 (2)0.0155 (18)
O50.053 (3)0.111 (4)0.035 (2)0.052 (3)0.0099 (19)0.022 (2)
O60.053 (2)0.061 (2)0.0202 (16)0.0133 (19)0.0100 (16)0.0168 (15)
O70.0301 (16)0.0216 (14)0.0249 (14)0.0002 (12)0.0173 (12)0.0006 (11)
N10.0131 (15)0.0136 (14)0.0187 (14)0.0000 (11)0.0015 (12)0.0029 (11)
N20.0150 (15)0.0162 (14)0.0172 (14)0.0029 (12)0.0012 (12)0.0051 (11)
N30.0087 (13)0.0132 (14)0.0173 (14)0.0011 (11)0.0020 (11)0.0019 (10)
C10.0111 (16)0.0184 (17)0.0171 (16)0.0023 (13)0.0039 (14)0.0024 (13)
C20.0131 (17)0.0180 (17)0.0254 (19)0.0033 (14)0.0062 (15)0.0029 (14)
C30.025 (2)0.0198 (18)0.0214 (18)0.0030 (16)0.0009 (16)0.0039 (14)
C40.0201 (19)0.0182 (17)0.0172 (17)0.0018 (14)0.0013 (15)0.0003 (13)
C50.0127 (17)0.0123 (15)0.0168 (16)0.0013 (13)0.0003 (13)0.0021 (12)
C60.0123 (17)0.0140 (16)0.0168 (16)0.0009 (13)0.0016 (14)0.0036 (12)
C70.0170 (18)0.0214 (18)0.0125 (16)0.0025 (14)0.0011 (14)0.0036 (13)
C80.0176 (18)0.0238 (19)0.0211 (18)0.0019 (15)0.0041 (15)0.0097 (15)
C90.0159 (19)0.0241 (19)0.028 (2)0.0065 (15)0.0014 (16)0.0070 (15)
C100.0183 (19)0.0224 (19)0.0234 (19)0.0054 (15)0.0047 (15)0.0043 (14)
C110.0095 (16)0.0189 (16)0.0102 (15)0.0030 (13)0.0043 (12)0.0011 (12)
C120.0117 (16)0.0143 (16)0.0172 (16)0.0001 (13)0.0023 (13)0.0027 (12)
Geometric parameters (Å, º) top
Cu1—O2i2.363 (3)C1—H10.9300
Cu1—O31.964 (3)C2—C31.377 (5)
Cu1—O42.675 (3)C2—H20.9300
Cu1—N11.990 (3)C3—C41.390 (5)
Cu1—N22.025 (3)C3—H30.9300
Cu1—N31.992 (3)C4—C51.368 (5)
S1—O11.442 (3)C4—H40.9300
S1—O21.455 (3)C5—C61.482 (5)
S1—O31.481 (2)C6—C71.391 (5)
S1—C121.771 (4)C7—C81.394 (6)
Cl1—O61.415 (3)C7—H70.9300
Cl1—O51.425 (4)C8—C91.375 (6)
Cl1—O41.434 (4)C8—H80.9300
Cl1—O71.449 (3)C9—C101.392 (5)
N1—C11.347 (5)C9—H90.9300
N1—C51.353 (4)C10—H100.9300
N2—C101.344 (5)C11—C121.520 (5)
N2—C61.347 (5)C11—H11A0.9700
N3—C111.487 (4)C11—H11B0.9700
N3—H1N30.9000C12—H12A0.9700
N3—H2N30.9000C12—H12B0.9700
C1—C21.388 (5)
O3—Cu1—N188.58 (12)C2—C1—H1119.1
O3—Cu1—N393.95 (12)C3—C2—C1119.1 (3)
N1—Cu1—N3175.65 (12)C3—C2—H2120.5
O3—Cu1—N2169.53 (12)C1—C2—H2120.5
N1—Cu1—N281.21 (13)C2—C3—C4119.1 (4)
N3—Cu1—N296.09 (13)C2—C3—H3120.5
O3—Cu1—O2i98.37 (12)C4—C3—H3120.5
O4—Cu1—O2i175.97 (12)C5—C4—C3119.3 (3)
N1—Cu1—O2i93.45 (12)C5—C4—H4120.4
N3—Cu1—O2i89.69 (13)C3—C4—H4120.4
N2—Cu1—O2i84.68 (12)N1—C5—C4122.1 (3)
O1—S1—O2113.82 (16)N1—C5—C6114.1 (3)
O1—S1—O3112.00 (16)C4—C5—C6123.8 (3)
O2—S1—O3110.47 (17)N2—C6—C7121.7 (3)
O1—S1—C12107.64 (18)N2—C6—C5115.3 (3)
O2—S1—C12106.95 (18)C7—C6—C5123.0 (3)
O3—S1—C12105.44 (15)C6—C7—C8118.8 (3)
O6—Cl1—O5109.4 (3)C6—C7—H7120.6
O6—Cl1—O4109.2 (3)C8—C7—H7120.6
O5—Cl1—O4109.6 (3)C9—C8—C7119.5 (3)
O6—Cl1—O7110.7 (2)C9—C8—H8120.2
O5—Cl1—O7109.4 (2)C7—C8—H8120.2
O4—Cl1—O7108.51 (19)C8—C9—C10118.7 (4)
S1—O2—Cu1i135.24 (16)C8—C9—H9120.6
S1—O3—Cu1135.46 (16)C10—C9—H9120.6
C1—N1—C5118.7 (3)N2—C10—C9122.2 (4)
C1—N1—Cu1126.0 (2)N2—C10—H10118.9
C5—N1—Cu1115.3 (2)C9—C10—H10118.9
C10—N2—C6119.1 (3)N3—C11—C12111.4 (3)
C10—N2—Cu1127.0 (3)N3—C11—H11A109.4
C6—N2—Cu1113.5 (2)C12—C11—H11A109.4
C11—N3—Cu1119.2 (2)N3—C11—H11B109.4
C11—N3—H1N3107.5C12—C11—H11B109.4
Cu1—N3—H1N3107.5H11A—C11—H11B108.0
C11—N3—H2N3107.5C11—C12—S1110.9 (2)
Cu1—N3—H2N3107.5C11—C12—H12A109.5
Cu1—O4—Cl1129.8 (3)S1—C12—H12A109.5
H1N3—N3—H2N3107.0C11—C12—H12B109.5
N1—C1—C2121.8 (3)S1—C12—H12B109.5
N1—C1—H1119.1H12A—C12—H12B108.0
Symmetry code: (i) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H1N3···O1ii0.902.152.872 (7)137
N3—H2N3···O70.902.163.009 (7)157
Symmetry code: (ii) x+1, y, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds