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The title complex, [Cu(C
7H
4O
6S)(C
10H
8N
2)(H
2O)
2]
n, consists of a polymeric neutral chain involving the 3-carboxylato-4-hydroxybenzenesulfonate ligand. The Cu atom shows a distorted octahedral coordination geometry, defined by two N atoms of the bipyridine, two O atoms of water molecules and the carboxyl O atom as well as one sulfonyl O atom of a symmetry-related bridging ligand. H atoms of water molecules are involved in O—H
O hydrogen bonding, building a three dimensional network.
Supporting information
CCDC reference: 269551
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.005 Å
- R factor = 0.052
- wR factor = 0.112
- Data-to-parameter ratio = 15.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.92 Ratio
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 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
1 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
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.
Poly[[
cis-diaqua(2,2'-bipyridine)copper(II)]-µ-3-carboxylato-4-
hydroxybenzenesulfonato]
top
Crystal data top
[Cu(C7H4O6S)(C10H8N2)(H2O)2] | F(000) = 964 |
Mr = 471.92 | Dx = 1.707 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 4713 reflections |
a = 14.2339 (8) Å | θ = 2.3–28.3° |
b = 7.7622 (4) Å | µ = 1.35 mm−1 |
c = 17.801 (1) Å | T = 295 K |
β = 110.940 (1)° | Block, blue |
V = 1836.87 (17) Å3 | 0.28 × 0.26 × 0.12 mm |
Z = 4 | |
Data collection top
Bruker APEX area-detector diffractometer | 4143 independent reflections |
Radiation source: fine-focus sealed tube | 3855 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
φ and ω scans | θmax = 27.5°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −18→18 |
Tmin = 0.703, Tmax = 0.854 | k = −9→10 |
10938 measured reflections | l = −23→14 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.112 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0379P)2 + 2.6968P] where P = (Fo2 + 2Fc2)/3 |
4143 reflections | (Δ/σ)max = 0.001 |
275 parameters | Δρmax = 0.63 e Å−3 |
6 restraints | Δρmin = −0.40 e Å−3 |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cu1 | 0.41473 (3) | 0.43810 (5) | 0.67992 (2) | 0.02594 (12) | |
S1 | 0.79903 (5) | 0.47741 (9) | 1.14844 (4) | 0.02252 (17) | |
O1 | 0.84091 (17) | 0.3277 (3) | 1.19711 (13) | 0.0332 (5) | |
H1W1 | 0.298 (3) | 0.659 (2) | 0.699 (2) | 0.040* | |
H1W2 | 0.283 (3) | 0.503 (4) | 0.732 (2) | 0.040* | |
O2 | 0.76904 (17) | 0.6060 (3) | 1.19620 (14) | 0.0312 (5) | |
H2W1 | 0.477 (2) | 0.794 (3) | 0.669 (2) | 0.037* | |
H2W2 | 0.552 (2) | 0.711 (4) | 0.7302 (13) | 0.037* | |
O3 | 0.86249 (17) | 0.5509 (3) | 1.10858 (14) | 0.0381 (6) | |
O4 | 0.5985 (2) | 0.6006 (4) | 0.83827 (15) | 0.0504 (7) | |
O5 | 0.48314 (18) | 0.3947 (3) | 0.79452 (13) | 0.0366 (6) | |
O6 | 0.43908 (19) | 0.1997 (3) | 0.89597 (15) | 0.0418 (6) | |
H6 | 0.4286 | 0.2432 | 0.8517 | 0.063* | |
O1W | 0.3048 (2) | 0.5534 (3) | 0.70075 (16) | 0.0374 (6) | |
O2W | 0.5126 (2) | 0.7034 (4) | 0.68134 (16) | 0.0492 (7) | |
N1 | 0.5126 (2) | 0.3111 (4) | 0.64346 (17) | 0.0330 (6) | |
N2 | 0.3418 (2) | 0.4546 (4) | 0.56064 (16) | 0.0297 (6) | |
C1 | 0.5980 (3) | 0.2396 (6) | 0.6905 (3) | 0.0512 (10) | |
H1 | 0.6175 | 0.2524 | 0.7459 | 0.061* | |
C2 | 0.6591 (4) | 0.1463 (7) | 0.6598 (3) | 0.0663 (14) | |
H2 | 0.7188 | 0.0975 | 0.6940 | 0.080* | |
C3 | 0.6302 (4) | 0.1275 (6) | 0.5784 (3) | 0.0615 (13) | |
H3 | 0.6696 | 0.0637 | 0.5566 | 0.074* | |
C4 | 0.5433 (3) | 0.2024 (5) | 0.5290 (3) | 0.0484 (10) | |
H4 | 0.5237 | 0.1923 | 0.4735 | 0.058* | |
C5 | 0.4847 (3) | 0.2939 (4) | 0.5629 (2) | 0.0339 (8) | |
C6 | 0.3882 (3) | 0.3768 (4) | 0.5159 (2) | 0.0321 (7) | |
C7 | 0.3473 (3) | 0.3769 (6) | 0.4324 (2) | 0.0485 (10) | |
H7 | 0.3798 | 0.3221 | 0.4021 | 0.058* | |
C8 | 0.2571 (3) | 0.4608 (6) | 0.3959 (2) | 0.0559 (12) | |
H8 | 0.2286 | 0.4640 | 0.3400 | 0.067* | |
C9 | 0.2092 (3) | 0.5391 (6) | 0.4407 (2) | 0.0503 (10) | |
H9 | 0.1480 | 0.5949 | 0.4161 | 0.060* | |
C10 | 0.2538 (3) | 0.5337 (5) | 0.5235 (2) | 0.0376 (8) | |
H10 | 0.2215 | 0.5867 | 0.5544 | 0.045* | |
C11 | 0.6878 (2) | 0.4055 (4) | 1.07212 (17) | 0.0226 (6) | |
C12 | 0.6598 (2) | 0.4703 (4) | 0.99508 (18) | 0.0241 (6) | |
H12 | 0.6974 | 0.5585 | 0.9843 | 0.029* | |
C13 | 0.5761 (2) | 0.4060 (4) | 0.93300 (17) | 0.0239 (6) | |
C14 | 0.5193 (2) | 0.2755 (4) | 0.95086 (19) | 0.0273 (6) | |
C15 | 0.5455 (2) | 0.2172 (4) | 1.02982 (19) | 0.0295 (7) | |
H15 | 0.5055 | 0.1353 | 1.0421 | 0.035* | |
C16 | 0.6298 (2) | 0.2792 (4) | 1.08982 (18) | 0.0273 (6) | |
H16 | 0.6478 | 0.2367 | 1.1419 | 0.033* | |
C17 | 0.5521 (2) | 0.4770 (4) | 0.84987 (19) | 0.0285 (7) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0293 (2) | 0.0303 (2) | 0.01867 (19) | 0.00308 (15) | 0.00907 (15) | −0.00059 (15) |
S1 | 0.0235 (4) | 0.0244 (4) | 0.0182 (3) | −0.0007 (3) | 0.0058 (3) | −0.0005 (3) |
O1 | 0.0349 (12) | 0.0303 (12) | 0.0265 (12) | 0.0063 (10) | 0.0014 (10) | −0.0012 (10) |
O2 | 0.0404 (13) | 0.0233 (11) | 0.0307 (12) | −0.0025 (9) | 0.0136 (10) | −0.0042 (9) |
O3 | 0.0314 (12) | 0.0561 (16) | 0.0271 (12) | −0.0118 (11) | 0.0109 (10) | −0.0018 (11) |
O4 | 0.0543 (17) | 0.0612 (18) | 0.0249 (12) | −0.0283 (14) | 0.0012 (12) | 0.0110 (12) |
O5 | 0.0422 (14) | 0.0403 (13) | 0.0185 (11) | −0.0127 (11) | 0.0002 (10) | −0.0006 (10) |
O6 | 0.0397 (14) | 0.0434 (14) | 0.0307 (13) | −0.0179 (11) | −0.0018 (11) | 0.0066 (11) |
O1W | 0.0554 (16) | 0.0252 (12) | 0.0456 (15) | 0.0100 (11) | 0.0351 (13) | 0.0075 (11) |
O2W | 0.0594 (19) | 0.0525 (17) | 0.0351 (14) | 0.0176 (14) | 0.0161 (14) | 0.0080 (13) |
N1 | 0.0354 (15) | 0.0347 (15) | 0.0344 (15) | 0.0058 (12) | 0.0192 (13) | 0.0051 (12) |
N2 | 0.0340 (15) | 0.0338 (14) | 0.0231 (13) | −0.0035 (12) | 0.0126 (12) | 0.0008 (11) |
C1 | 0.048 (2) | 0.063 (3) | 0.046 (2) | 0.018 (2) | 0.0217 (19) | 0.013 (2) |
C2 | 0.056 (3) | 0.068 (3) | 0.087 (4) | 0.031 (2) | 0.041 (3) | 0.026 (3) |
C3 | 0.068 (3) | 0.056 (3) | 0.085 (4) | 0.013 (2) | 0.057 (3) | 0.002 (3) |
C4 | 0.061 (3) | 0.045 (2) | 0.056 (3) | −0.0074 (19) | 0.041 (2) | −0.0097 (19) |
C5 | 0.0424 (19) | 0.0317 (17) | 0.0369 (19) | −0.0076 (15) | 0.0254 (16) | −0.0027 (14) |
C6 | 0.0411 (19) | 0.0336 (17) | 0.0263 (16) | −0.0126 (15) | 0.0178 (15) | −0.0045 (14) |
C7 | 0.062 (3) | 0.058 (2) | 0.0311 (19) | −0.013 (2) | 0.0238 (19) | −0.0107 (18) |
C8 | 0.063 (3) | 0.071 (3) | 0.0244 (18) | −0.019 (2) | 0.0043 (19) | 0.000 (2) |
C9 | 0.042 (2) | 0.064 (3) | 0.034 (2) | −0.0045 (19) | 0.0002 (17) | 0.0100 (19) |
C10 | 0.0359 (18) | 0.043 (2) | 0.0327 (18) | 0.0013 (15) | 0.0108 (15) | 0.0067 (16) |
C11 | 0.0214 (14) | 0.0246 (14) | 0.0189 (14) | −0.0001 (11) | 0.0038 (11) | −0.0027 (11) |
C12 | 0.0238 (14) | 0.0254 (15) | 0.0223 (14) | −0.0019 (12) | 0.0072 (12) | 0.0019 (12) |
C13 | 0.0249 (14) | 0.0262 (15) | 0.0194 (14) | 0.0001 (12) | 0.0064 (12) | −0.0005 (12) |
C14 | 0.0235 (15) | 0.0261 (15) | 0.0286 (16) | −0.0011 (12) | 0.0048 (13) | −0.0008 (13) |
C15 | 0.0298 (16) | 0.0284 (16) | 0.0297 (17) | −0.0057 (13) | 0.0100 (14) | 0.0041 (13) |
C16 | 0.0294 (16) | 0.0307 (16) | 0.0204 (14) | 0.0008 (13) | 0.0073 (13) | 0.0051 (13) |
C17 | 0.0272 (15) | 0.0337 (17) | 0.0226 (15) | 0.0002 (13) | 0.0062 (13) | 0.0017 (13) |
Geometric parameters (Å, º) top
Cu1—O1W | 1.950 (2) | C2—H2 | 0.9300 |
Cu1—O5 | 1.950 (2) | C3—C4 | 1.365 (6) |
Cu1—N1 | 1.994 (3) | C3—H3 | 0.9300 |
Cu1—N2 | 2.007 (3) | C4—C5 | 1.387 (5) |
Cu1—O1i | 2.384 (2) | C4—H4 | 0.9300 |
S1—O1 | 1.445 (2) | C5—C6 | 1.477 (5) |
S1—O3 | 1.450 (2) | C6—C7 | 1.389 (5) |
S1—O2 | 1.470 (2) | C7—C8 | 1.377 (6) |
S1—C11 | 1.768 (3) | C7—H7 | 0.9300 |
O1—Cu1ii | 2.384 (2) | C8—C9 | 1.364 (6) |
O4—C17 | 1.223 (4) | C8—H8 | 0.9300 |
O5—C17 | 1.285 (4) | C9—C10 | 1.381 (5) |
O6—C14 | 1.344 (4) | C9—H9 | 0.9300 |
O6—H6 | 0.8200 | C10—H10 | 0.9300 |
O1W—H1W1 | 0.821 (18) | C11—C12 | 1.379 (4) |
O1W—H1W2 | 0.83 (4) | C11—C16 | 1.389 (4) |
O2W—H2W1 | 0.848 (17) | C12—C13 | 1.396 (4) |
O2W—H2W2 | 0.852 (18) | C12—H12 | 0.9300 |
N1—C1 | 1.327 (5) | C13—C14 | 1.402 (4) |
N1—C5 | 1.350 (4) | C13—C17 | 1.500 (4) |
N2—C10 | 1.339 (4) | C14—C15 | 1.395 (4) |
N2—C6 | 1.346 (4) | C15—C16 | 1.377 (4) |
C1—C2 | 1.386 (6) | C15—H15 | 0.9300 |
C1—H1 | 0.9300 | C16—H16 | 0.9300 |
C2—C3 | 1.366 (7) | | |
| | | |
O1W—Cu1—O5 | 90.85 (11) | C5—C4—H4 | 120.5 |
O1W—Cu1—N1 | 171.82 (12) | N1—C5—C4 | 121.2 (4) |
O5—Cu1—N1 | 96.28 (11) | N1—C5—C6 | 114.8 (3) |
O1W—Cu1—N2 | 91.43 (11) | C4—C5—C6 | 124.0 (3) |
O5—Cu1—N2 | 173.69 (11) | N2—C6—C7 | 121.7 (3) |
N1—Cu1—N2 | 81.07 (11) | N2—C6—C5 | 114.5 (3) |
O1W—Cu1—O1i | 87.27 (9) | C7—C6—C5 | 123.8 (3) |
O5—Cu1—O1i | 78.14 (9) | C8—C7—C6 | 118.0 (4) |
N1—Cu1—O1i | 90.29 (10) | C8—C7—H7 | 121.0 |
N2—Cu1—O1i | 96.09 (9) | C6—C7—H7 | 121.0 |
O1—S1—O3 | 114.48 (15) | C9—C8—C7 | 120.7 (4) |
O1—S1—O2 | 110.01 (13) | C9—C8—H8 | 119.6 |
O3—S1—O2 | 112.10 (14) | C7—C8—H8 | 119.6 |
O1—S1—C11 | 105.73 (14) | C8—C9—C10 | 118.4 (4) |
O3—S1—C11 | 106.94 (14) | C8—C9—H9 | 120.8 |
O2—S1—C11 | 107.07 (14) | C10—C9—H9 | 120.8 |
S1—O1—Cu1ii | 136.51 (14) | N2—C10—C9 | 122.2 (4) |
C17—O5—Cu1 | 132.5 (2) | N2—C10—H10 | 118.9 |
C14—O6—H6 | 109.5 | C9—C10—H10 | 118.9 |
Cu1—O1W—H1W1 | 123 (2) | C12—C11—C16 | 119.9 (3) |
Cu1—O1W—H1W2 | 115 (3) | C12—C11—S1 | 120.7 (2) |
H1W1—O1W—H1W2 | 116 (3) | C16—C11—S1 | 119.4 (2) |
H2W1—O2W—H2W2 | 109 (3) | C11—C12—C13 | 121.2 (3) |
C1—N1—C5 | 118.9 (3) | C11—C12—H12 | 119.4 |
C1—N1—Cu1 | 126.2 (3) | C13—C12—H12 | 119.4 |
C5—N1—Cu1 | 114.8 (2) | C12—C13—C14 | 118.5 (3) |
C10—N2—C6 | 119.0 (3) | C12—C13—C17 | 118.6 (3) |
C10—N2—Cu1 | 126.2 (2) | C14—C13—C17 | 122.9 (3) |
C6—N2—Cu1 | 114.8 (2) | O6—C14—C15 | 116.3 (3) |
N1—C1—C2 | 122.2 (4) | O6—C14—C13 | 124.1 (3) |
N1—C1—H1 | 118.9 | C15—C14—C13 | 119.7 (3) |
C2—C1—H1 | 118.9 | C16—C15—C14 | 120.9 (3) |
C3—C2—C1 | 118.7 (4) | C16—C15—H15 | 119.5 |
C3—C2—H2 | 120.6 | C14—C15—H15 | 119.5 |
C1—C2—H2 | 120.6 | C15—C16—C11 | 119.7 (3) |
C4—C3—C2 | 119.8 (4) | C15—C16—H16 | 120.2 |
C4—C3—H3 | 120.1 | C11—C16—H16 | 120.2 |
C2—C3—H3 | 120.1 | O4—C17—O5 | 124.8 (3) |
C3—C4—C5 | 119.1 (4) | O4—C17—C13 | 120.6 (3) |
C3—C4—H4 | 120.5 | O5—C17—C13 | 114.6 (3) |
Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) x+1/2, −y+1/2, z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O2iii | 0.82 (2) | 1.87 (2) | 2.688 (3) | 174 (4) |
O1W—H1W2···O2iv | 0.83 (4) | 1.89 (4) | 2.717 (3) | 178 (4) |
O2W—H2W1···O3iii | 0.85 (2) | 2.00 (2) | 2.810 (4) | 159 (3) |
O2W—H2W2···O4 | 0.85 (2) | 1.99 (2) | 2.738 (4) | 146 (3) |
O6—H6···O5 | 0.82 | 1.89 | 2.599 (3) | 143 |
Symmetry codes: (iii) x−1/2, −y+3/2, z−1/2; (iv) −x+1, −y+1, −z+2. |
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