metal-organic compounds
In the polymeric title compound, {[Cu(C10H7NO5)(C5H5N)]·H2O}n, the Cu atom adopts square-based pyramidal coordination involving the tridentate N,O,O′-chelated dianionic ligand, a pyridine N atom and an apical, bridging, carboxylate O atom from an adjacent ligand. This results in helical chains propagating along the b axis of the monoclinic unit cell.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040402/hb2157sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040402/hb2157Isup2.hkl |
CCDC reference: 627673
Computing details top
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.
catena-Poly[[(pyridine-κN)copper(II)]-µ-N-3-
carboxysalicylideneglycinato-
κ4N,O,O':O') hydrate] top
Crystal data top
[Cu(C5H5N)(C10H7NO5)]·H2O | F(000) = 780 |
Mr = 381.82 | Dx = 1.688 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 710 reflections |
a = 10.669 (1) Å | θ = 3.3–23.3° |
b = 7.340 (1) Å | µ = 1.49 mm−1 |
c = 19.851 (2) Å | T = 293 K |
β = 104.819 (5)° | Block, green |
V = 1502.8 (3) Å3 | 0.20 × 0.15 × 0.10 mm |
Z = 4 |
Data collection top
Bruker SMART area-detector diffractometer | 3298 independent reflections |
Radiation source: fine-focus sealed tube | 2355 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
φ and ω scans | θmax = 27.2°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→11 |
Tmin = 0.755, Tmax = 0.865 | k = −8→9 |
7250 measured reflections | l = −25→25 |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.095 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.90 | w = 1/[σ2(Fo2) + (0.0475P)2] where P = (Fo2 + 2Fc2)/3 |
3298 reflections | (Δ/σ)max = 0.001 |
236 parameters | Δρmax = 0.38 e Å−3 |
7 restraints | Δρmin = −0.30 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.57399 (3) | 0.59218 (5) | 0.670989 (17) | 0.03724 (13) | |
O1 | 0.45198 (19) | 0.6895 (3) | 0.58779 (9) | 0.0430 (5) | |
O2 | 0.2225 (2) | 0.7800 (4) | 0.54397 (13) | 0.0737 (8) | |
H2 | 0.2958 (18) | 0.746 (5) | 0.5695 (15) | 0.067 (12)* | |
O3 | 0.1476 (3) | 0.8646 (6) | 0.43600 (15) | 0.1178 (14) | |
O4 | 0.69983 (19) | 0.4395 (3) | 0.73826 (10) | 0.0436 (5) | |
O5 | 0.90706 (19) | 0.3502 (3) | 0.76554 (10) | 0.0455 (5) | |
O1W | −0.0707 (7) | 0.7722 (18) | 0.4799 (5) | 0.138 (2) | 0.50 |
H1W1 | 0.002 (5) | 0.754 (17) | 0.470 (5) | 0.166* | 0.50 |
H1W2 | −0.056 (10) | 0.814 (18) | 0.521 (3) | 0.166* | 0.50 |
O1W' | −0.0593 (7) | 0.6017 (17) | 0.4661 (6) | 0.138 (2) | 0.50 |
H1W3 | −0.002 (8) | 0.637 (16) | 0.445 (5) | 0.166* | 0.50 |
H1W4 | −0.021 (10) | 0.548 (19) | 0.504 (4) | 0.166* | 0.50 |
N1 | 0.7171 (2) | 0.6212 (3) | 0.62814 (12) | 0.0397 (6) | |
N2 | 0.4316 (2) | 0.5210 (3) | 0.71570 (12) | 0.0382 (6) | |
C1 | 0.2396 (4) | 0.8164 (6) | 0.48181 (18) | 0.0654 (10) | |
C2 | 0.3703 (3) | 0.7972 (4) | 0.47227 (15) | 0.0442 (7) | |
C3 | 0.3913 (4) | 0.8449 (4) | 0.40839 (15) | 0.0518 (8) | |
H3 | 0.3219 | 0.8848 | 0.3729 | 0.062* | |
C4 | 0.5110 (4) | 0.8346 (4) | 0.39644 (16) | 0.0528 (9) | |
H4 | 0.5230 | 0.8658 | 0.3531 | 0.063* | |
C5 | 0.6143 (3) | 0.7775 (4) | 0.44927 (15) | 0.0497 (8) | |
H5 | 0.6964 | 0.7720 | 0.4413 | 0.060* | |
C6 | 0.5984 (3) | 0.7277 (4) | 0.51441 (14) | 0.0411 (7) | |
C7 | 0.4744 (3) | 0.7357 (4) | 0.52715 (14) | 0.0370 (7) | |
C8 | 0.7123 (3) | 0.6703 (4) | 0.56577 (15) | 0.0443 (7) | |
H8 | 0.7897 | 0.6686 | 0.5524 | 0.053* | |
C9 | 0.8402 (3) | 0.5637 (4) | 0.67451 (16) | 0.0475 (8) | |
H9A | 0.8888 | 0.6696 | 0.6959 | 0.057* | |
H9B | 0.8913 | 0.4997 | 0.6480 | 0.057* | |
C10 | 0.8146 (3) | 0.4394 (4) | 0.73058 (15) | 0.0386 (7) | |
C11 | 0.3103 (3) | 0.4825 (4) | 0.68086 (17) | 0.0460 (7) | |
H11 | 0.2893 | 0.4840 | 0.6324 | 0.055* | |
C12 | 0.2146 (3) | 0.4406 (4) | 0.7136 (2) | 0.0566 (9) | |
H12 | 0.1307 | 0.4157 | 0.6876 | 0.068* | |
C13 | 0.2442 (3) | 0.4361 (4) | 0.7848 (2) | 0.0597 (10) | |
H13 | 0.1812 | 0.4080 | 0.8079 | 0.072* | |
C14 | 0.3689 (3) | 0.4738 (5) | 0.82131 (19) | 0.0570 (9) | |
H14 | 0.3920 | 0.4705 | 0.8698 | 0.068* | |
C15 | 0.4591 (3) | 0.5164 (5) | 0.78551 (16) | 0.0459 (7) | |
H15 | 0.5431 | 0.5433 | 0.8108 | 0.055* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0334 (2) | 0.0443 (2) | 0.0346 (2) | 0.00210 (16) | 0.00957 (14) | 0.00349 (16) |
O1 | 0.0418 (12) | 0.0522 (13) | 0.0345 (10) | 0.0023 (10) | 0.0091 (9) | 0.0033 (9) |
O2 | 0.0472 (15) | 0.119 (2) | 0.0530 (15) | 0.0159 (15) | 0.0098 (13) | 0.0206 (15) |
O3 | 0.0536 (18) | 0.224 (4) | 0.0670 (18) | 0.020 (2) | −0.0013 (15) | 0.055 (2) |
O4 | 0.0363 (11) | 0.0555 (14) | 0.0403 (11) | 0.0050 (9) | 0.0119 (9) | 0.0113 (9) |
O5 | 0.0403 (12) | 0.0455 (13) | 0.0485 (12) | 0.0079 (9) | 0.0075 (10) | 0.0085 (10) |
O1W | 0.087 (3) | 0.162 (7) | 0.168 (6) | −0.014 (5) | 0.039 (3) | 0.013 (7) |
O1W' | 0.087 (3) | 0.162 (7) | 0.168 (6) | −0.014 (5) | 0.039 (3) | 0.013 (7) |
N1 | 0.0381 (14) | 0.0420 (15) | 0.0412 (14) | 0.0051 (11) | 0.0145 (11) | 0.0070 (11) |
N2 | 0.0340 (13) | 0.0387 (14) | 0.0425 (14) | −0.0002 (11) | 0.0109 (11) | −0.0003 (11) |
C1 | 0.052 (2) | 0.089 (3) | 0.048 (2) | 0.000 (2) | 0.0011 (18) | 0.010 (2) |
C2 | 0.0479 (18) | 0.0426 (18) | 0.0387 (16) | −0.0022 (14) | 0.0050 (14) | −0.0034 (14) |
C3 | 0.069 (2) | 0.0456 (19) | 0.0335 (16) | 0.0014 (17) | 0.0003 (16) | 0.0021 (14) |
C4 | 0.078 (2) | 0.047 (2) | 0.0359 (17) | 0.0063 (17) | 0.0204 (17) | 0.0043 (14) |
C5 | 0.068 (2) | 0.0398 (18) | 0.0467 (18) | 0.0062 (16) | 0.0255 (17) | 0.0028 (15) |
C6 | 0.057 (2) | 0.0314 (16) | 0.0366 (15) | 0.0048 (13) | 0.0156 (14) | 0.0015 (13) |
C7 | 0.0503 (18) | 0.0288 (15) | 0.0315 (14) | −0.0031 (13) | 0.0097 (13) | −0.0042 (12) |
C8 | 0.0492 (18) | 0.0408 (18) | 0.0493 (18) | 0.0040 (14) | 0.0243 (15) | 0.0036 (14) |
C9 | 0.0378 (17) | 0.059 (2) | 0.0474 (18) | 0.0081 (14) | 0.0136 (14) | 0.0118 (15) |
C10 | 0.0431 (17) | 0.0359 (17) | 0.0366 (15) | −0.0002 (13) | 0.0101 (13) | −0.0054 (12) |
C11 | 0.0444 (18) | 0.0411 (18) | 0.0516 (19) | −0.0009 (15) | 0.0106 (15) | −0.0025 (15) |
C12 | 0.0343 (18) | 0.047 (2) | 0.089 (3) | −0.0048 (14) | 0.0166 (18) | −0.0016 (18) |
C13 | 0.056 (2) | 0.049 (2) | 0.086 (3) | −0.0008 (16) | 0.041 (2) | 0.0056 (19) |
C14 | 0.064 (2) | 0.060 (2) | 0.054 (2) | −0.0005 (18) | 0.0287 (18) | 0.0049 (17) |
C15 | 0.0468 (19) | 0.0497 (19) | 0.0420 (17) | −0.0035 (15) | 0.0130 (15) | 0.0010 (15) |
Geometric parameters (Å, º) top
Cu1—O1 | 1.958 (2) | C2—C7 | 1.416 (4) |
Cu1—O4 | 1.981 (2) | C3—C4 | 1.359 (5) |
Cu1—O5i | 2.255 (2) | C3—H3 | 0.9300 |
Cu1—N1 | 1.940 (2) | C4—C5 | 1.378 (4) |
Cu1—N2 | 2.015 (2) | C4—H4 | 0.9300 |
O1—C7 | 1.330 (3) | C5—C6 | 1.395 (4) |
O2—C1 | 1.320 (4) | C5—H5 | 0.9300 |
O2—H2 | 0.854 (10) | C6—C7 | 1.410 (4) |
O3—C1 | 1.208 (4) | C6—C8 | 1.435 (4) |
O4—C10 | 1.273 (3) | C8—H8 | 0.9300 |
O5—C10 | 1.238 (3) | C9—C10 | 1.517 (4) |
O5—Cu1ii | 2.255 (2) | C9—H9A | 0.9700 |
O1W—H1W1 | 0.856 (10) | C9—H9B | 0.9700 |
O1W—H1W2 | 0.853 (10) | C11—C12 | 1.378 (5) |
O1W'—H1W3 | 0.854 (10) | C11—H11 | 0.9300 |
O1W'—H1W4 | 0.854 (10) | C12—C13 | 1.367 (5) |
N1—C8 | 1.278 (3) | C12—H12 | 0.9300 |
N1—C9 | 1.460 (4) | C13—C14 | 1.371 (5) |
N2—C11 | 1.333 (3) | C13—H13 | 0.9300 |
N2—C15 | 1.342 (4) | C14—C15 | 1.370 (4) |
C1—C2 | 1.461 (5) | C14—H14 | 0.9300 |
C2—C3 | 1.388 (4) | C15—H15 | 0.9300 |
O1—Cu1—O4 | 164.8 (1) | C4—C5—H5 | 119.3 |
O1—Cu1—O5i | 96.3 (1) | C6—C5—H5 | 119.3 |
O1—Cu1—N1 | 91.0 (1) | C5—C6—C7 | 119.8 (3) |
O1—Cu1—N2 | 93.0 (1) | C5—C6—C8 | 117.0 (3) |
O4—Cu1—O5i | 98.6 (1) | C7—C6—C8 | 123.2 (3) |
O4—Cu1—N1 | 83.3 (1) | O1—C7—C6 | 123.1 (3) |
O4—Cu1—N2 | 90.8 (1) | O1—C7—C2 | 119.4 (3) |
O5i—Cu1—N1 | 100.6 (1) | C6—C7—C2 | 117.6 (3) |
O5i—Cu1—N2 | 86.7 (1) | N1—C8—C6 | 126.0 (3) |
N1—Cu1—N2 | 171.2 (1) | N1—C8—H8 | 117.0 |
C7—O1—Cu1 | 128.5 (2) | C6—C8—H8 | 117.0 |
C1—O2—H2 | 107 (2) | N1—C9—C10 | 109.6 (2) |
C10—O4—Cu1 | 115.25 (18) | N1—C9—H9A | 109.8 |
C10—O5—Cu1ii | 134.6 (2) | C10—C9—H9A | 109.8 |
H1W1—O1W—H1W2 | 108.8 (18) | N1—C9—H9B | 109.8 |
H1W3—O1W'—H1W4 | 108.8 (18) | C10—C9—H9B | 109.8 |
C8—N1—C9 | 120.0 (3) | H9A—C9—H9B | 108.2 |
C8—N1—Cu1 | 127.9 (2) | O5—C10—O4 | 125.9 (3) |
C9—N1—Cu1 | 111.94 (18) | O5—C10—C9 | 117.5 (3) |
C11—N2—C15 | 117.2 (3) | O4—C10—C9 | 116.6 (3) |
C11—N2—Cu1 | 124.6 (2) | N2—C11—C12 | 122.8 (3) |
C15—N2—Cu1 | 118.1 (2) | N2—C11—H11 | 118.6 |
O3—C1—O2 | 118.8 (4) | C12—C11—H11 | 118.6 |
O3—C1—C2 | 123.3 (3) | C13—C12—C11 | 119.3 (3) |
O2—C1—C2 | 117.8 (3) | C13—C12—H12 | 120.4 |
C3—C2—C7 | 120.3 (3) | C11—C12—H12 | 120.4 |
C3—C2—C1 | 118.5 (3) | C12—C13—C14 | 118.6 (3) |
C7—C2—C1 | 121.2 (3) | C12—C13—H13 | 120.7 |
C4—C3—C2 | 121.6 (3) | C14—C13—H13 | 120.7 |
C4—C3—H3 | 119.2 | C15—C14—C13 | 119.1 (3) |
C2—C3—H3 | 119.2 | C15—C14—H14 | 120.4 |
C3—C4—C5 | 119.2 (3) | C13—C14—H14 | 120.4 |
C3—C4—H4 | 120.4 | N2—C15—C14 | 123.0 (3) |
C5—C4—H4 | 120.4 | N2—C15—H15 | 118.5 |
C4—C5—C6 | 121.5 (3) | C14—C15—H15 | 118.5 |
N1—Cu1—O1—C7 | 4.9 (2) | Cu1—O1—C7—C6 | −2.9 (4) |
O4—Cu1—O1—C7 | −63.1 (4) | Cu1—O1—C7—C2 | 177.5 (2) |
N2—Cu1—O1—C7 | −167.3 (2) | C5—C6—C7—O1 | 179.6 (3) |
O5i—Cu1—O1—C7 | 105.8 (2) | C8—C6—C7—O1 | −0.5 (4) |
N1—Cu1—O4—C10 | 6.5 (2) | C5—C6—C7—C2 | −0.7 (4) |
O1—Cu1—O4—C10 | 75.5 (4) | C8—C6—C7—C2 | 179.2 (3) |
N2—Cu1—O4—C10 | 180.0 (2) | C3—C2—C7—O1 | −179.5 (3) |
O5i—Cu1—O4—C10 | −93.3 (2) | C1—C2—C7—O1 | 2.0 (5) |
O1—Cu1—N1—C8 | −5.8 (3) | C3—C2—C7—C6 | 0.8 (4) |
O4—Cu1—N1—C8 | 160.0 (3) | C1—C2—C7—C6 | −177.6 (3) |
O5i—Cu1—N1—C8 | −102.4 (3) | C9—N1—C8—C6 | 179.2 (3) |
O1—Cu1—N1—C9 | 179.3 (2) | Cu1—N1—C8—C6 | 4.7 (5) |
O4—Cu1—N1—C9 | −14.9 (2) | C5—C6—C8—N1 | 179.4 (3) |
O5i—Cu1—N1—C9 | 82.7 (2) | C7—C6—C8—N1 | −0.4 (5) |
O1—Cu1—N2—C11 | 26.0 (3) | C8—N1—C9—C10 | −155.5 (3) |
O4—Cu1—N2—C11 | −139.2 (2) | Cu1—N1—C9—C10 | 19.8 (3) |
O5i—Cu1—N2—C11 | 122.2 (2) | Cu1ii—O5—C10—O4 | 24.1 (5) |
O1—Cu1—N2—C15 | −152.1 (2) | Cu1ii—O5—C10—C9 | −157.5 (2) |
O4—Cu1—N2—C15 | 42.6 (2) | Cu1—O4—C10—O5 | −178.0 (2) |
O5i—Cu1—N2—C15 | −56.0 (2) | Cu1—O4—C10—C9 | 3.6 (3) |
O3—C1—C2—C3 | 3.1 (6) | N1—C9—C10—O5 | 166.0 (3) |
O2—C1—C2—C3 | −176.4 (3) | N1—C9—C10—O4 | −15.4 (4) |
O3—C1—C2—C7 | −178.4 (4) | C15—N2—C11—C12 | 0.5 (5) |
O2—C1—C2—C7 | 2.1 (5) | Cu1—N2—C11—C12 | −177.7 (2) |
C7—C2—C3—C4 | −0.1 (5) | N2—C11—C12—C13 | −0.7 (5) |
C1—C2—C3—C4 | 178.4 (3) | C11—C12—C13—C14 | 0.1 (5) |
C2—C3—C4—C5 | −0.8 (5) | C12—C13—C14—C15 | 0.6 (5) |
C3—C4—C5—C6 | 0.9 (5) | C11—N2—C15—C14 | 0.2 (5) |
C4—C5—C6—C7 | −0.1 (5) | Cu1—N2—C15—C14 | 178.5 (3) |
C4—C5—C6—C8 | −180.0 (3) | C13—C14—C15—N2 | −0.8 (5) |
Symmetry codes: (i) −x+3/2, y+1/2, −z+3/2; (ii) −x+3/2, y−1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O1 | 0.85 (1) | 1.66 (2) | 2.471 (3) | 156 (3) |
O1w—H1w1···O3 | 0.86 (1) | 2.02 (7) | 2.77 (1) | 146 (12) |
O1w'—H1w3···O3 | 0.85 (1) | 2.36 (7) | 3.10 (1) | 146 (11) |