In the title polymeric complex, {[Cu(C7H4O5S)(C10H8N2)(H2O)]·H2O}n, each Cu atom is coordinated by a water molecule, two 3-sulfonatobenzoate ligands and two N atoms from one 2,2′-bipyridine molecule, in the shape of a square pyramid. The bridging 3-sulfonatobenzoate ligands extend the molecular structure into a one-dimensional chain. The coordinated water molecule forms an intramolecular hydrogen bond with the carboxyl group and an intermolecular hydrogen bond with the solvent water molecule. The extensive hydrogen-bonding network between the sulfonate groups and the solvent water molecules of two polymer chains generates ring structures, which form an infinite ladder-like pattern extending along the a axis.
Supporting information
CCDC reference: 293937
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C)= 0.003 Å
- R factor = 0.032
- wR factor = 0.085
- Data-to-parameter ratio = 12.8
checkCIF/PLATON results
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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: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
catena-Poly[[[aqua(2,2'-bipyridine)copper(II)]-µ-3-sulfonatobenzoato]
monohydrate]
top
Crystal data top
[Cu(C7H4O5S)(C10H8N2)(H2O)]·H2O | F(000) = 932 |
Mr = 455.92 | Dx = 1.655 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 4969 reflections |
a = 9.5843 (5) Å | θ = 2.2–27.7° |
b = 17.8784 (9) Å | µ = 1.35 mm−1 |
c = 10.6912 (6) Å | T = 295 K |
β = 93.094 (1)° | Prism, green |
V = 1829.29 (17) Å3 | 0.39 × 0.27 × 0.19 mm |
Z = 4 | |
Data collection top
Bruker SMART APEX area-detector diffractometer | 3402 independent reflections |
Radiation source: fine-focus sealed tube | 3069 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 25.5°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −11→11 |
Tmin = 0.621, Tmax = 0.783 | k = −21→11 |
9836 measured reflections | l = −12→12 |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0469P)2 + 0.7756P] where P = (Fo2 + 2Fc2)/3 |
3402 reflections | (Δ/σ)max = 0.001 |
265 parameters | Δρmax = 0.34 e Å−3 |
7 restraints | Δρmin = −0.27 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. |
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 | x | y | z | Uiso*/Ueq | |
Cu1 | 0.56301 (3) | 0.832834 (15) | 0.66350 (3) | 0.03496 (11) | |
S1 | 1.36977 (5) | 0.86929 (3) | 0.93176 (5) | 0.03501 (15) | |
N1 | 0.4979 (2) | 0.72707 (11) | 0.64007 (17) | 0.0367 (4) | |
N2 | 0.3723 (2) | 0.85285 (11) | 0.58447 (18) | 0.0379 (4) | |
O1 | 0.74982 (16) | 0.80106 (9) | 0.72584 (16) | 0.0415 (4) | |
O2 | 0.8715 (2) | 0.90663 (12) | 0.7065 (3) | 0.0775 (7) | |
O3 | 1.3950 (2) | 0.85464 (12) | 1.06382 (16) | 0.0587 (5) | |
O4 | 1.33012 (18) | 0.94542 (10) | 0.9035 (2) | 0.0609 (5) | |
O5 | 1.48650 (17) | 0.84350 (10) | 0.86174 (16) | 0.0444 (4) | |
O6 | 0.62155 (17) | 0.93645 (9) | 0.63843 (17) | 0.0448 (4) | |
O7 | 0.4952 (3) | 1.03623 (11) | 0.77158 (19) | 0.0635 (5) | |
C1 | 0.5734 (3) | 0.66601 (14) | 0.6667 (2) | 0.0454 (6) | |
H1 | 0.6654 | 0.6713 | 0.6978 | 0.054* | |
C2 | 0.5189 (3) | 0.59512 (16) | 0.6495 (3) | 0.0572 (7) | |
H2 | 0.5732 | 0.5531 | 0.6686 | 0.069* | |
C3 | 0.3829 (3) | 0.58757 (16) | 0.6035 (3) | 0.0596 (7) | |
H3 | 0.3441 | 0.5402 | 0.5919 | 0.072* | |
C4 | 0.3045 (3) | 0.65030 (16) | 0.5748 (3) | 0.0514 (7) | |
H4 | 0.2125 | 0.6459 | 0.5435 | 0.062* | |
C5 | 0.3645 (2) | 0.72007 (13) | 0.5932 (2) | 0.0371 (5) | |
C6 | 0.2936 (2) | 0.79103 (14) | 0.5629 (2) | 0.0370 (5) | |
C7 | 0.1574 (3) | 0.79643 (16) | 0.5127 (2) | 0.0485 (6) | |
H7 | 0.1039 | 0.7537 | 0.4978 | 0.058* | |
C8 | 0.1028 (3) | 0.86635 (18) | 0.4851 (3) | 0.0558 (7) | |
H8 | 0.0116 | 0.8710 | 0.4516 | 0.067* | |
C9 | 0.1833 (3) | 0.92886 (17) | 0.5073 (3) | 0.0554 (7) | |
H9 | 0.1476 | 0.9763 | 0.4895 | 0.066* | |
C10 | 0.3182 (3) | 0.91991 (15) | 0.5565 (3) | 0.0492 (6) | |
H10 | 0.3734 | 0.9621 | 0.5706 | 0.059* | |
C11 | 0.8603 (2) | 0.84039 (14) | 0.7388 (2) | 0.0408 (5) | |
C12 | 0.9889 (2) | 0.80234 (13) | 0.7955 (2) | 0.0353 (5) | |
C13 | 1.1043 (2) | 0.84650 (13) | 0.8305 (2) | 0.0357 (5) | |
H13 | 1.1006 | 0.8980 | 0.8187 | 0.043* | |
C14 | 1.2240 (2) | 0.81361 (13) | 0.8827 (2) | 0.0330 (5) | |
C15 | 1.2310 (2) | 0.73644 (13) | 0.8995 (2) | 0.0405 (5) | |
H15 | 1.3118 | 0.7145 | 0.9349 | 0.049* | |
C16 | 1.1168 (3) | 0.69248 (14) | 0.8632 (2) | 0.0438 (6) | |
H16 | 1.1212 | 0.6408 | 0.8728 | 0.053* | |
C17 | 0.9960 (2) | 0.72586 (13) | 0.8124 (2) | 0.0391 (5) | |
H17 | 0.9189 | 0.6964 | 0.7894 | 0.047* | |
H6A | 0.7085 (14) | 0.9290 (17) | 0.660 (3) | 0.080* | |
H6B | 0.596 (3) | 0.9723 (13) | 0.682 (3) | 0.080* | |
H7A | 0.543 (3) | 1.0675 (15) | 0.817 (2) | 0.080* | |
H7B | 0.432 (2) | 1.0203 (13) | 0.820 (2) | 0.080* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.02699 (16) | 0.03361 (18) | 0.04376 (18) | −0.00558 (10) | −0.00288 (12) | −0.00107 (11) |
S1 | 0.0277 (3) | 0.0359 (3) | 0.0412 (3) | −0.0010 (2) | −0.0005 (2) | −0.0017 (2) |
N1 | 0.0340 (10) | 0.0373 (11) | 0.0390 (10) | −0.0075 (8) | 0.0043 (8) | −0.0042 (8) |
N2 | 0.0311 (10) | 0.0429 (11) | 0.0393 (10) | −0.0059 (8) | −0.0029 (8) | −0.0005 (8) |
O1 | 0.0275 (8) | 0.0378 (9) | 0.0585 (10) | −0.0025 (7) | −0.0039 (7) | −0.0029 (8) |
O2 | 0.0354 (10) | 0.0588 (13) | 0.136 (2) | −0.0109 (9) | −0.0191 (11) | 0.0407 (13) |
O3 | 0.0590 (12) | 0.0779 (14) | 0.0386 (10) | −0.0229 (10) | −0.0018 (9) | −0.0050 (9) |
O4 | 0.0366 (9) | 0.0337 (10) | 0.1111 (16) | −0.0010 (7) | −0.0068 (10) | 0.0000 (10) |
O5 | 0.0305 (8) | 0.0565 (11) | 0.0466 (10) | 0.0020 (7) | 0.0043 (7) | 0.0001 (8) |
O6 | 0.0342 (9) | 0.0384 (9) | 0.0607 (11) | −0.0071 (7) | −0.0075 (8) | 0.0066 (8) |
O7 | 0.0858 (16) | 0.0431 (11) | 0.0613 (12) | −0.0086 (10) | 0.0014 (11) | −0.0056 (9) |
C1 | 0.0435 (14) | 0.0406 (15) | 0.0522 (15) | −0.0031 (10) | 0.0042 (12) | −0.0007 (10) |
C2 | 0.0599 (17) | 0.0378 (15) | 0.0742 (19) | −0.0045 (12) | 0.0073 (14) | 0.0017 (13) |
C3 | 0.0635 (18) | 0.0422 (16) | 0.0736 (19) | −0.0205 (13) | 0.0084 (15) | −0.0043 (14) |
C4 | 0.0417 (14) | 0.0514 (16) | 0.0609 (17) | −0.0164 (12) | 0.0023 (12) | −0.0049 (13) |
C5 | 0.0330 (12) | 0.0441 (13) | 0.0347 (11) | −0.0110 (10) | 0.0065 (9) | −0.0055 (10) |
C6 | 0.0324 (11) | 0.0466 (14) | 0.0320 (11) | −0.0093 (10) | 0.0035 (9) | −0.0049 (9) |
C7 | 0.0361 (13) | 0.0567 (17) | 0.0518 (14) | −0.0141 (12) | −0.0049 (11) | −0.0072 (12) |
C8 | 0.0345 (13) | 0.072 (2) | 0.0602 (17) | −0.0040 (13) | −0.0089 (12) | 0.0014 (14) |
C9 | 0.0408 (14) | 0.0580 (17) | 0.0661 (17) | 0.0005 (12) | −0.0092 (13) | 0.0122 (14) |
C10 | 0.0413 (14) | 0.0440 (15) | 0.0611 (16) | −0.0048 (11) | −0.0077 (12) | 0.0025 (12) |
C11 | 0.0301 (12) | 0.0439 (14) | 0.0483 (14) | −0.0038 (10) | 0.0002 (10) | 0.0025 (10) |
C12 | 0.0286 (11) | 0.0421 (13) | 0.0355 (11) | −0.0028 (9) | 0.0032 (9) | −0.0021 (10) |
C13 | 0.0299 (11) | 0.0340 (12) | 0.0430 (12) | −0.0014 (9) | 0.0009 (10) | 0.0018 (9) |
C14 | 0.0283 (11) | 0.0357 (12) | 0.0351 (11) | −0.0008 (9) | 0.0019 (9) | −0.0029 (9) |
C15 | 0.0356 (12) | 0.0385 (13) | 0.0470 (13) | 0.0039 (10) | −0.0006 (10) | −0.0030 (10) |
C16 | 0.0455 (14) | 0.0309 (12) | 0.0549 (15) | 0.0005 (10) | 0.0028 (11) | −0.0043 (10) |
C17 | 0.0362 (12) | 0.0384 (13) | 0.0427 (12) | −0.0067 (10) | 0.0033 (10) | −0.0069 (10) |
Geometric parameters (Å, º) top
Cu1—O1 | 1.9606 (16) | C3—C4 | 1.375 (4) |
Cu1—O5i | 2.2877 (17) | C3—H3 | 0.9300 |
Cu1—O6 | 1.9582 (17) | C4—C5 | 1.383 (3) |
Cu1—N1 | 2.0027 (19) | C4—H4 | 0.9300 |
Cu1—N2 | 2.0044 (19) | C5—C6 | 1.467 (3) |
S1—O3 | 1.4434 (19) | C6—C7 | 1.387 (3) |
S1—O4 | 1.4409 (19) | C7—C8 | 1.381 (4) |
S1—O5 | 1.4543 (17) | C7—H7 | 0.9300 |
S1—C14 | 1.772 (2) | C8—C9 | 1.371 (4) |
N1—C1 | 1.332 (3) | C8—H8 | 0.9300 |
N1—C5 | 1.353 (3) | C9—C10 | 1.378 (4) |
N2—C10 | 1.334 (3) | C9—H9 | 0.9300 |
N2—C6 | 1.351 (3) | C10—H10 | 0.9300 |
O1—C11 | 1.273 (3) | C11—C12 | 1.506 (3) |
O2—C11 | 1.240 (3) | C12—C17 | 1.380 (3) |
O5—Cu1ii | 2.2877 (17) | C12—C13 | 1.393 (3) |
O6—H6A | 0.863 (10) | C13—C14 | 1.380 (3) |
O6—H6B | 0.84 (3) | C13—H13 | 0.9300 |
O7—H7A | 0.86 (3) | C14—C15 | 1.392 (3) |
O7—H7B | 0.87 (2) | C15—C16 | 1.386 (3) |
C1—C2 | 1.380 (4) | C15—H15 | 0.9300 |
C1—H1 | 0.9300 | C16—C17 | 1.387 (3) |
C2—C3 | 1.374 (4) | C16—H16 | 0.9300 |
C2—H2 | 0.9300 | C17—H17 | 0.9300 |
| | | |
O1—Cu1—O5i | 92.39 (6) | N1—C5—C4 | 120.9 (2) |
O6—Cu1—O1 | 93.30 (7) | N1—C5—C6 | 114.8 (2) |
O1—Cu1—N1 | 92.39 (8) | C4—C5—C6 | 124.4 (2) |
O1—Cu1—N2 | 172.09 (7) | N2—C6—C7 | 120.9 (2) |
O6—Cu1—O5i | 99.01 (7) | N2—C6—C5 | 114.9 (2) |
N1—Cu1—O5i | 94.66 (7) | C7—C6—C5 | 124.1 (2) |
N2—Cu1—O5i | 92.58 (7) | C8—C7—C6 | 118.9 (2) |
O6—Cu1—N1 | 164.95 (8) | C8—C7—H7 | 120.5 |
O6—Cu1—N2 | 92.00 (8) | C6—C7—H7 | 120.5 |
N1—Cu1—N2 | 81.07 (8) | C9—C8—C7 | 119.9 (3) |
O4—S1—O3 | 113.90 (13) | C9—C8—H8 | 120.1 |
O4—S1—O5 | 113.14 (11) | C7—C8—H8 | 120.1 |
O3—S1—O5 | 110.68 (12) | C8—C9—C10 | 118.6 (3) |
O4—S1—C14 | 105.89 (11) | C8—C9—H9 | 120.7 |
O3—S1—C14 | 105.99 (11) | C10—C9—H9 | 120.7 |
O5—S1—C14 | 106.60 (10) | N2—C10—C9 | 122.4 (2) |
C1—N1—C5 | 119.7 (2) | N2—C10—H10 | 118.8 |
C1—N1—Cu1 | 125.78 (17) | C9—C10—H10 | 118.8 |
C5—N1—Cu1 | 114.55 (16) | O2—C11—O1 | 125.5 (2) |
C10—N2—C6 | 119.4 (2) | O2—C11—C12 | 117.5 (2) |
C10—N2—Cu1 | 126.14 (17) | O1—C11—C12 | 116.9 (2) |
C6—N2—Cu1 | 114.46 (16) | C17—C12—C13 | 119.6 (2) |
C11—O1—Cu1 | 128.04 (16) | C17—C12—C11 | 122.2 (2) |
S1—O5—Cu1ii | 142.87 (11) | C13—C12—C11 | 118.2 (2) |
Cu1—O6—H6A | 96 (2) | C14—C13—C12 | 119.8 (2) |
Cu1—O6—H6B | 124 (2) | C14—C13—H13 | 120.1 |
H6A—O6—H6B | 106.0 (15) | C12—C13—H13 | 120.1 |
H7A—O7—H7B | 104.1 (14) | C13—C14—C15 | 120.5 (2) |
N1—C1—C2 | 121.8 (3) | C13—C14—S1 | 120.36 (17) |
N1—C1—H1 | 119.1 | C15—C14—S1 | 119.14 (17) |
C2—C1—H1 | 119.1 | C16—C15—C14 | 119.6 (2) |
C3—C2—C1 | 118.9 (3) | C16—C15—H15 | 120.2 |
C3—C2—H2 | 120.5 | C14—C15—H15 | 120.2 |
C1—C2—H2 | 120.5 | C15—C16—C17 | 119.7 (2) |
C2—C3—C4 | 119.7 (3) | C15—C16—H16 | 120.1 |
C2—C3—H3 | 120.1 | C17—C16—H16 | 120.1 |
C4—C3—H3 | 120.1 | C12—C17—C16 | 120.8 (2) |
C3—C4—C5 | 119.1 (3) | C12—C17—H17 | 119.6 |
C3—C4—H4 | 120.5 | C16—C17—H17 | 119.6 |
C5—C4—H4 | 120.5 | | |
| | | |
O6—Cu1—N1—C1 | 113.3 (3) | Cu1—N2—C6—C5 | −3.9 (2) |
O1—Cu1—N1—C1 | 1.2 (2) | N1—C5—C6—N2 | 0.9 (3) |
N2—Cu1—N1—C1 | 176.7 (2) | C4—C5—C6—N2 | −178.1 (2) |
O5i—Cu1—N1—C1 | −91.42 (19) | N1—C5—C6—C7 | 179.3 (2) |
O6—Cu1—N1—C5 | −66.9 (3) | C4—C5—C6—C7 | 0.3 (4) |
O1—Cu1—N1—C5 | −179.08 (15) | N2—C6—C7—C8 | −0.2 (4) |
N2—Cu1—N1—C5 | −3.56 (15) | C5—C6—C7—C8 | −178.4 (2) |
O5i—Cu1—N1—C5 | 88.32 (15) | C6—C7—C8—C9 | 0.2 (4) |
O6—Cu1—N2—C10 | −11.5 (2) | C7—C8—C9—C10 | 0.3 (4) |
N1—Cu1—N2—C10 | −178.1 (2) | C6—N2—C10—C9 | 0.8 (4) |
O5i—Cu1—N2—C10 | 87.6 (2) | Cu1—N2—C10—C9 | −177.0 (2) |
O6—Cu1—N2—C6 | 170.63 (16) | C8—C9—C10—N2 | −0.8 (4) |
N1—Cu1—N2—C6 | 4.06 (15) | Cu1—O1—C11—O2 | −4.6 (4) |
O5i—Cu1—N2—C6 | −90.26 (16) | Cu1—O1—C11—C12 | 176.91 (14) |
O6—Cu1—O1—C11 | −0.6 (2) | O2—C11—C12—C17 | −167.2 (3) |
N1—Cu1—O1—C11 | 165.4 (2) | O1—C11—C12—C17 | 11.4 (3) |
O5i—Cu1—O1—C11 | −99.8 (2) | O2—C11—C12—C13 | 12.1 (4) |
O4—S1—O5—Cu1ii | −52.9 (2) | O1—C11—C12—C13 | −169.3 (2) |
O3—S1—O5—Cu1ii | 177.90 (16) | C17—C12—C13—C14 | −0.6 (3) |
C14—S1—O5—Cu1ii | 63.1 (2) | C11—C12—C13—C14 | −180.0 (2) |
C5—N1—C1—C2 | −0.9 (4) | C12—C13—C14—C15 | 0.7 (3) |
Cu1—N1—C1—C2 | 178.86 (19) | C12—C13—C14—S1 | −178.18 (17) |
N1—C1—C2—C3 | 0.0 (4) | O4—S1—C14—C13 | −0.5 (2) |
C1—C2—C3—C4 | 0.5 (4) | O3—S1—C14—C13 | 120.8 (2) |
C2—C3—C4—C5 | −0.1 (4) | O5—S1—C14—C13 | −121.21 (19) |
C1—N1—C5—C4 | 1.3 (3) | O4—S1—C14—C15 | −179.34 (19) |
Cu1—N1—C5—C4 | −178.50 (18) | O3—S1—C14—C15 | −58.0 (2) |
C1—N1—C5—C6 | −177.7 (2) | O5—S1—C14—C15 | 59.9 (2) |
Cu1—N1—C5—C6 | 2.5 (2) | C13—C14—C15—C16 | 0.2 (3) |
C3—C4—C5—N1 | −0.8 (4) | S1—C14—C15—C16 | 179.04 (18) |
C3—C4—C5—C6 | 178.1 (2) | C14—C15—C16—C17 | −1.1 (4) |
C10—N2—C6—C7 | −0.3 (3) | C13—C12—C17—C16 | −0.3 (3) |
Cu1—N2—C6—C7 | 177.70 (17) | C11—C12—C17—C16 | 179.0 (2) |
C10—N2—C6—C5 | 178.1 (2) | C15—C16—C17—C12 | 1.1 (4) |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O7—H7A···O3iii | 0.86 (3) | 1.96 (1) | 2.795 (3) | 165 (3) |
O7—H7B···O4i | 0.87 (2) | 1.91 (2) | 2.714 (3) | 154 (2) |
O6—H6A···O2 | 0.86 (1) | 1.66 (1) | 2.523 (2) | 174 (3) |
O6—H6B···O7 | 0.84 (3) | 1.81 (3) | 2.620 (3) | 164 (3) |
Symmetry codes: (i) x−1, y, z; (iii) −x+2, −y+2, −z+2. |