In the title coordination polymer {systematic name:
catena-poly[[diaquacadmium(II)]-μ-
p-phenylenebis(oxyacetato)-κ
4O,O′:
O′′,
O′′′]), [Cd(C
10H
8O
6)(H
2O)
2]
n, the Cd
II atom displays a trigonal prismatic coordination geometry, involving four carboxyl O atoms from two different benzene-1,4-dioxyacetate ligands and two water molecules. The Cd
II atom and the benzene-1,4-dioxyacetate ligand lie on special positions with twofold rotation and inversion symmetry, respectively. Adjacent Cd
II ions are linked by carboxylate groups with the tetradentate coordination mode, forming a one-dimensional chain structure with an adjacent Cd
Cd distance of 15.263 (5) Å. These chains are further linked by O—H
O hydrogen bonds, forming a supramolecular network.
Supporting information
CCDC reference: 220443
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.009 Å
- R factor = 0.046
- wR factor = 0.150
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2# .. O3 .. 2.61 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.21 Ratio
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 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
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
catena-Poly[[diaquacadmium(II)]-µ-benzene-1,4-dioxyacetato-
κ4O,
O':
O'',
O''']
top
Crystal data top
[Cd(C10H8O6)(H2O)2] | F(000) = 736 |
Mr = 372.60 | Dx = 2.103 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 4187 reflections |
a = 11.7510 (14) Å | θ = 3.4–27.4° |
b = 5.5100 (11) Å | µ = 1.89 mm−1 |
c = 18.2770 (17) Å | T = 295 K |
β = 96.14 (2)° | Prism, colorless |
V = 1176.6 (3) Å3 | 0.38 × 0.24 × 0.18 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 1321 independent reflections |
Radiation source: fine-focus sealed tube | 1249 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
Detector resolution: 10 pixels mm-1 | θmax = 27.4°, θmin = 3.5° |
ω scans | h = −15→15 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −6→7 |
Tmin = 0.583, Tmax = 0.717 | l = −23→23 |
4210 measured reflections | |
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)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.150 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0741P)2 + 0.7307P] where P = (Fo2 + 2Fc2)/3 |
1321 reflections | (Δ/σ)max < 0.001 |
93 parameters | Δρmax = 0.75 e Å−3 |
3 restraints | Δρmin = −0.69 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.0000 | 0.22967 (11) | 0.7500 | 0.0310 (3) | |
O1 | −0.1785 (4) | 0.3997 (9) | 0.7048 (3) | 0.0358 (10) | |
O2 | −0.0250 (4) | 0.5399 (8) | 0.6618 (3) | 0.0319 (9) | |
O3 | −0.1388 (4) | 0.9068 (10) | 0.5916 (3) | 0.0427 (12) | |
O1W | 0.0931 (4) | −0.0465 (10) | 0.6934 (3) | 0.0467 (14) | |
C1 | −0.1306 (5) | 0.5483 (12) | 0.6664 (3) | 0.0327 (13) | |
C2 | −0.2051 (6) | 0.7403 (12) | 0.6272 (4) | 0.0338 (14) | |
C3 | −0.1980 (5) | 1.0742 (12) | 0.5469 (4) | 0.0334 (13) | |
C4 | −0.1332 (6) | 1.2213 (13) | 0.5070 (4) | 0.0360 (15) | |
C5 | −0.1841 (5) | 1.3967 (13) | 0.4597 (4) | 0.0356 (14) | |
H1W1 | 0.1648 (14) | −0.071 (16) | 0.696 (5) | 0.070* | |
H1W2 | 0.058 (6) | −0.161 (13) | 0.669 (5) | 0.070* | |
H2A | −0.2606 | 0.6644 | 0.5913 | 0.041* | |
H2B | −0.2465 | 0.8258 | 0.6625 | 0.041* | |
H4 | −0.0541 | 1.2031 | 0.5118 | 0.043* | |
H5 | −0.1393 | 1.4942 | 0.4327 | 0.043* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0230 (4) | 0.0270 (4) | 0.0428 (4) | 0.000 | 0.0024 (2) | 0.000 |
O1W | 0.025 (2) | 0.041 (3) | 0.075 (4) | −0.009 (2) | 0.010 (2) | −0.031 (3) |
O1 | 0.024 (2) | 0.037 (3) | 0.047 (3) | −0.0010 (18) | 0.0052 (18) | 0.009 (2) |
O2 | 0.0239 (19) | 0.030 (2) | 0.041 (2) | 0.0024 (17) | 0.0018 (17) | 0.0083 (19) |
O3 | 0.025 (2) | 0.050 (3) | 0.052 (3) | 0.001 (2) | 0.0013 (19) | 0.025 (2) |
C1 | 0.028 (3) | 0.035 (3) | 0.035 (3) | −0.003 (2) | 0.002 (2) | −0.006 (3) |
C2 | 0.026 (3) | 0.039 (4) | 0.036 (3) | 0.000 (2) | 0.000 (2) | 0.008 (3) |
C3 | 0.027 (3) | 0.034 (3) | 0.039 (3) | 0.001 (2) | 0.003 (2) | 0.006 (3) |
C4 | 0.024 (3) | 0.040 (4) | 0.043 (4) | 0.003 (2) | 0.001 (3) | 0.011 (3) |
C5 | 0.028 (3) | 0.036 (4) | 0.044 (3) | −0.003 (3) | 0.008 (2) | 0.006 (3) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.364 (4) | O3—C2 | 1.407 (8) |
Cd1—O2 | 2.347 (4) | O3—C3 | 1.371 (8) |
Cd1—O1W | 2.196 (5) | C1—C2 | 1.504 (8) |
O1—C1 | 1.251 (8) | C2—H2A | 0.9700 |
O2—C1 | 1.253 (7) | C2—H2B | 0.9700 |
Cd1—O1i | 2.364 (5) | C3—C4 | 1.373 (8) |
Cd1—O2i | 2.347 (4) | C3—C5ii | 1.388 (8) |
Cd1—O1Wi | 2.196 (5) | C4—C5 | 1.389 (8) |
Cd1—C1i | 2.696 (7) | C4—H4 | 0.9300 |
Cd1—C1 | 2.696 (7) | C5—C3ii | 1.388 (8) |
O1W—H1W1 | 0.85 (3) | C5—H5 | 0.9300 |
O1W—H1W2 | 0.85 (7) | | |
| | | |
O1i—Cd1—O1 | 133.3 (2) | O3—C2—H2B | 109.5 |
O2i—Cd1—O1 | 89.59 (17) | O3—C3—C4 | 116.0 (6) |
O2—Cd1—O1 | 55.24 (15) | O3—C3—C5ii | 124.6 (6) |
O2i—Cd1—O2 | 86.5 (2) | O1Wi—Cd1—O1i | 125.30 (19) |
O1W—Cd1—O1 | 125.30 (19) | O1W—Cd1—O1i | 88.35 (17) |
O1Wi—Cd1—O1 | 88.35 (17) | O1W—Cd1—O2i | 142.77 (16) |
O1W—Cd1—O2 | 102.3 (2) | O1Wi—Cd1—O2i | 102.3 (2) |
O1Wi—Cd1—O2 | 142.77 (16) | O1W—Cd1—C1i | 115.87 (19) |
O1W—Cd1—O1Wi | 92.3 (3) | O1Wi—Cd1—C1i | 117.8 (2) |
Cd1—O1W—H1W1 | 128 (6) | O1W—Cd1—C1 | 117.8 (2) |
Cd1—O1W—H1W2 | 121 (6) | O1Wi—Cd1—C1 | 115.87 (19) |
O1i—Cd1—C1i | 27.64 (17) | C1—O1—Cd1 | 91.1 (4) |
O1—Cd1—C1i | 111.71 (19) | C1—O2—Cd1 | 91.9 (4) |
O1i—Cd1—C1 | 111.71 (19) | C1i—Cd1—C1 | 98.8 (3) |
O1—Cd1—C1 | 27.64 (17) | C1—C2—H2A | 109.5 |
O1—C1—Cd1 | 61.2 (3) | C1—C2—H2B | 109.5 |
O1—C1—O2 | 121.4 (6) | C2—C1—Cd1 | 173.8 (5) |
O1—C1—C2 | 116.9 (6) | C3—O3—C2 | 116.3 (5) |
O2i—Cd1—O1i | 55.24 (15) | C3—C4—C5 | 121.0 (6) |
O2—Cd1—O1i | 89.59 (17) | C3—C4—H4 | 119.5 |
O2i—Cd1—C1 | 86.39 (18) | C3ii—C5—C4 | 119.6 (6) |
O2—Cd1—C1 | 27.66 (17) | C3ii—C5—H5 | 120.2 |
O2i—Cd1—C1i | 27.66 (17) | C4—C3—C5ii | 119.4 (6) |
O2—Cd1—C1i | 86.39 (18) | C4—C5—H5 | 120.2 |
O2—C1—Cd1 | 60.4 (3) | C5—C4—H4 | 119.5 |
O2—C1—C2 | 121.6 (6) | H1W1—O1W—H1W2 | 109 (8) |
O3—C2—C1 | 110.8 (5) | H2A—C2—H2B | 108.1 |
O3—C2—H2A | 109.5 | | |
| | | |
Cd1—O1—C1—O2 | 5.4 (6) | O3—C3—C4—C5 | 179.7 (6) |
Cd1—O1—C1—C2 | −173.3 (5) | O1W—Cd1—O1—C1 | −83.1 (4) |
Cd1—O2—C1—O1 | −5.5 (6) | O1Wi—Cd1—O1—C1 | −174.7 (4) |
Cd1—O2—C1—C2 | 173.2 (6) | O1W—Cd1—O2—C1 | 127.6 (4) |
O1i—Cd1—O1—C1 | 45.2 (4) | O1Wi—Cd1—O2—C1 | 16.9 (6) |
O1—Cd1—O2—C1 | 3.0 (4) | O1W—Cd1—C1—O1 | 113.7 (4) |
O1i—Cd1—O2—C1 | −144.1 (4) | O1Wi—Cd1—C1—O1 | 5.9 (5) |
O1i—Cd1—C1—O1 | −146.2 (3) | O1W—Cd1—C1—O2 | −61.0 (4) |
O1i—Cd1—C1—O2 | 39.1 (4) | O1Wi—Cd1—C1—O2 | −168.7 (4) |
O1—Cd1—C1—O2 | −174.7 (6) | C1i—Cd1—O2—C1 | −116.7 (4) |
O1—C1—C2—O3 | 174.8 (6) | C1i—Cd1—O1—C1 | 66.0 (5) |
O2i—Cd1—O1—C1 | 83.0 (4) | C1i—Cd1—C1—O1 | −120.8 (4) |
O2—Cd1—O1—C1 | −3.0 (4) | C1i—Cd1—C1—O2 | 64.5 (3) |
O2i—Cd1—O2—C1 | −88.9 (4) | C2—O3—C3—C4 | −174.1 (6) |
O2i—Cd1—C1—O1 | −96.0 (4) | C2—O3—C3—C5ii | 6.1 (10) |
O2—Cd1—C1—O1 | 174.7 (6) | C3—O3—C2—C1 | 172.7 (6) |
O2i—Cd1—C1—O2 | 89.3 (4) | C3—C4—C5—C3ii | 0.6 (12) |
O2—C1—C2—O3 | −3.9 (9) | C5ii—C3—C4—C5 | −0.6 (12) |
Symmetry codes: (i) −x, y, −z+3/2; (ii) −x−1/2, −y+5/2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O1iii | 0.85 (4) | 1.84 (4) | 2.687 (6) | 176 (8) |
O1W—H1W2···O2iv | 0.85 (7) | 1.91 (5) | 2.698 (7) | 153 (11) |
O1W—H1W2···O3iv | 0.85 (7) | 2.61 (8) | 3.142 (7) | 122 (7) |
Symmetry codes: (iii) x+1/2, y−1/2, z; (iv) x, y−1, z. |