In the title coordination polymer, [Cd(4-CPOA)(H
2O)
3]
n (where 4-CPOA
2− is the 4-carboxylatophenoxyacetate dianion, C
9H
6O
5), the Cd
II ion is seven-coordinate, involving four O atoms of two different 4-CPOA
2− ligands and three water molecules, arranged in a pentagonal–bipyramidal geometry. Adjacent Cd
II ions are linked by the 4-CPOA
2− groups in bidentate mode, giving rise to a zigzag chain with a closest Cd
Cd distance of 10.310 (5) Å. The chains are further linked by O—H
O hydrogen bonds to form a supramolecular three-dimensional network.
Supporting information
CCDC reference: 219644
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.004 Å
- R factor = 0.031
- wR factor = 0.083
- Data-to-parameter ratio = 14.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1# .. O5 .. 2.61 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio
0 ALERT level A = In general: serious problem
0 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
0 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
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[[triaquacadmium(II)]-µ-4-carboxylatophenoxyacetato-
κ4O,
O':
O'',
O''']
top
Crystal data top
[Cd(C9H6O5)(H2O)3] | F(000) = 712 |
Mr = 360.60 | Dx = 2.035 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 10102 reflections |
a = 7.1306 (14) Å | θ = 3.3–27.5° |
b = 16.417 (3) Å | µ = 1.89 mm−1 |
c = 10.200 (2) Å | T = 295 K |
β = 99.74 (3)° | Prism, colorless |
V = 1176.8 (4) Å3 | 0.37 × 0.26 × 0.18 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 2681 independent reflections |
Radiation source: fine-focus sealed tube | 2507 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −8→9 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −21→21 |
Tmin = 0.558, Tmax = 0.714 | l = −12→13 |
10784 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)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0533P)2 + 0.8705P] where P = (Fo2 + 2Fc2)/3 |
2681 reflections | (Δ/σ)max = 0.001 |
181 parameters | Δρmax = 0.89 e Å−3 |
9 restraints | Δρmin = −0.50 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.24867 (3) | 0.380597 (11) | 0.97233 (2) | 0.02960 (10) | |
O1 | 0.3474 (3) | 0.29464 (15) | 1.1568 (2) | 0.0437 (5) | |
O2 | 0.5660 (3) | 0.32190 (13) | 1.0360 (2) | 0.0400 (5) | |
O3 | 0.8118 (3) | 0.20947 (12) | 1.16797 (19) | 0.0334 (4) | |
O4 | 0.3781 (3) | 0.45291 (13) | 0.8092 (2) | 0.0388 (5) | |
O5 | 0.0734 (3) | 0.47207 (14) | 0.8061 (2) | 0.0425 (5) | |
O1W | −0.0523 (4) | 0.36791 (15) | 1.0265 (4) | 0.0570 (8) | |
O2W | 0.1687 (3) | 0.27052 (14) | 0.8401 (2) | 0.0406 (5) | |
O3W | 0.2659 (3) | 0.49336 (15) | 1.1104 (3) | 0.0454 (5) | |
C1 | 0.5122 (4) | 0.28628 (16) | 1.1310 (3) | 0.0297 (5) | |
C2 | 0.6447 (4) | 0.23062 (17) | 1.2215 (3) | 0.0308 (5) | |
C3 | 0.7903 (4) | 0.15554 (16) | 1.0620 (3) | 0.0283 (5) | |
C4 | 0.9557 (4) | 0.14124 (18) | 1.0090 (3) | 0.0340 (6) | |
C5 | 0.6225 (4) | 0.11774 (16) | 1.0092 (3) | 0.0344 (6) | |
C6 | 0.2230 (4) | 0.48803 (16) | 0.7623 (3) | 0.0310 (5) | |
C7 | 0.2189 (4) | 0.54751 (15) | 0.6502 (3) | 0.0290 (5) | |
C8 | 0.0504 (4) | 0.58731 (17) | 0.5965 (3) | 0.0333 (6) | |
C9 | 0.3812 (4) | 0.56390 (17) | 0.5969 (3) | 0.0340 (6) | |
H2A | 0.6828 | 0.2573 | 1.3068 | 0.037* | |
H2B | 0.5770 | 0.1812 | 1.2367 | 0.037* | |
H4 | 1.0686 | 0.1676 | 1.0440 | 0.041* | |
H5 | 0.5123 | 0.1280 | 1.0439 | 0.041* | |
H8 | −0.0594 | 0.5776 | 0.6319 | 0.040* | |
H9 | 0.4949 | 0.5385 | 0.6326 | 0.041* | |
H1W1 | −0.118 (4) | 0.4108 (11) | 1.018 (4) | 0.051* | |
H2W2 | 0.236 (3) | 0.253 (2) | 0.786 (3) | 0.051* | |
H3W1 | 0.376 (2) | 0.511 (2) | 1.144 (3) | 0.051* | |
H3W2 | 0.192 (4) | 0.499 (2) | 1.167 (3) | 0.051* | |
H1W2 | −0.113 (4) | 0.3295 (12) | 1.055 (4) | 0.051* | |
H2W1 | 0.0544 (19) | 0.277 (2) | 0.803 (3) | 0.051* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02755 (14) | 0.03068 (14) | 0.03082 (14) | 0.00182 (6) | 0.00567 (9) | 0.00516 (7) |
O1 | 0.0311 (10) | 0.0599 (14) | 0.0418 (12) | 0.0115 (10) | 0.0106 (9) | 0.0158 (10) |
O2 | 0.0350 (10) | 0.0465 (11) | 0.0386 (11) | −0.0004 (9) | 0.0067 (9) | 0.0137 (9) |
O3 | 0.0283 (9) | 0.0400 (10) | 0.0305 (9) | 0.0041 (8) | 0.0014 (8) | −0.0092 (8) |
O4 | 0.0315 (10) | 0.0413 (11) | 0.0426 (11) | −0.0007 (8) | 0.0035 (9) | 0.0132 (9) |
O5 | 0.0389 (11) | 0.0493 (12) | 0.0432 (12) | 0.0064 (9) | 0.0187 (10) | 0.0146 (10) |
O1W | 0.0354 (12) | 0.0438 (13) | 0.098 (2) | 0.0017 (10) | 0.0279 (14) | 0.0165 (14) |
O2W | 0.0340 (11) | 0.0488 (12) | 0.0394 (11) | −0.0027 (9) | 0.0075 (9) | −0.0088 (9) |
O3W | 0.0316 (11) | 0.0545 (13) | 0.0517 (14) | −0.0065 (9) | 0.0116 (10) | −0.0150 (11) |
C1 | 0.0309 (13) | 0.0294 (12) | 0.0278 (12) | 0.0000 (10) | 0.0022 (10) | −0.0004 (10) |
C2 | 0.0323 (13) | 0.0363 (13) | 0.0231 (11) | 0.0052 (10) | 0.0032 (10) | −0.0011 (10) |
C3 | 0.0313 (12) | 0.0271 (12) | 0.0258 (11) | 0.0032 (10) | 0.0027 (10) | −0.0007 (10) |
C4 | 0.0285 (13) | 0.0381 (13) | 0.0354 (14) | −0.0022 (11) | 0.0051 (11) | −0.0051 (12) |
C5 | 0.0271 (14) | 0.0398 (15) | 0.0379 (15) | −0.0027 (10) | 0.0098 (12) | −0.0067 (11) |
C6 | 0.0373 (14) | 0.0277 (12) | 0.0284 (12) | −0.0010 (10) | 0.0071 (11) | 0.0011 (10) |
C7 | 0.0310 (12) | 0.0262 (12) | 0.0297 (12) | −0.0001 (10) | 0.0051 (11) | −0.0013 (10) |
C8 | 0.0278 (13) | 0.0386 (14) | 0.0353 (14) | −0.0009 (11) | 0.0106 (11) | 0.0045 (12) |
C9 | 0.0298 (13) | 0.0359 (13) | 0.0362 (14) | 0.0058 (11) | 0.0057 (11) | 0.0095 (11) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.362 (2) | O3W—H3W1 | 0.85 (3) |
Cd1—O2 | 2.444 (2) | O3W—H3W2 | 0.85 (3) |
Cd1—O4 | 2.356 (2) | C1—C2 | 1.512 (4) |
Cd1—O5 | 2.444 (2) | C2—H2A | 0.9700 |
Cd1—O1W | 2.314 (2) | C2—H2B | 0.9700 |
Cd1—O2W | 2.269 (2) | C3—C4 | 1.399 (4) |
Cd1—O3W | 2.317 (2) | C3—C5 | 1.374 (4) |
O1—C1 | 1.255 (3) | C4—C8i | 1.388 (4) |
O2—C1 | 1.246 (3) | C4—H4 | 0.9300 |
O4—C6 | 1.267 (4) | C5—C9i | 1.394 (4) |
O5—C6 | 1.252 (4) | C5—H5 | 0.9300 |
Cd1—C1 | 2.742 (3) | C6—C7 | 1.500 (4) |
Cd1—C6 | 2.757 (3) | C7—C8 | 1.396 (4) |
O3—C2 | 1.435 (3) | C7—C9 | 1.385 (4) |
O3—C3 | 1.385 (3) | C8—C4ii | 1.388 (4) |
O1W—H1W1 | 0.84 (3) | C8—H8 | 0.9300 |
O1W—H1W2 | 0.84 (3) | C9—C5ii | 1.394 (4) |
O2W—H2W2 | 0.84 (3) | C9—H9 | 0.9300 |
O2W—H2W1 | 0.84 (3) | | |
| | | |
O1—Cd1—O2 | 54.20 (7) | O4—C6—C7 | 119.2 (2) |
O1—Cd1—O5 | 165.49 (7) | O5—Cd1—C1 | 167.22 (8) |
O2—Cd1—O5 | 140.21 (7) | O5—Cd1—C6 | 27.01 (8) |
O4—Cd1—O1 | 139.84 (7) | O5—C6—Cd1 | 62.43 (15) |
O4—Cd1—O2 | 86.03 (7) | O5—C6—O4 | 120.8 (2) |
O4—Cd1—O5 | 54.26 (7) | O5—C6—C7 | 120.0 (3) |
O1W—Cd1—O1 | 85.37 (9) | O1W—Cd1—C1 | 112.26 (9) |
O1W—Cd1—O2 | 139.05 (9) | O1W—Cd1—C6 | 107.51 (10) |
O1W—Cd1—O4 | 134.75 (9) | O2W—Cd1—C1 | 88.82 (8) |
O1W—Cd1—O5 | 80.50 (9) | O2W—Cd1—C6 | 94.04 (8) |
O1W—Cd1—O3W | 83.26 (10) | O3W—Cd1—C1 | 97.58 (9) |
O2W—Cd1—O1 | 90.50 (9) | O3W—Cd1—C6 | 87.19 (9) |
O2W—Cd1—O2 | 88.41 (8) | C1—Cd1—C6 | 140.23 (8) |
O2W—Cd1—O4 | 94.05 (8) | C1—O1—Cd1 | 93.54 (17) |
O2W—Cd1—O5 | 91.69 (9) | C1—O2—Cd1 | 89.93 (17) |
O2W—Cd1—O1W | 85.43 (10) | C1—C2—H2A | 109.0 |
O2W—Cd1—O3W | 168.46 (8) | C1—C2—H2B | 109.0 |
O3W—Cd1—O1 | 90.87 (9) | C2—C1—Cd1 | 175.53 (19) |
O3W—Cd1—O2 | 101.66 (8) | C3—O3—C2 | 117.5 (2) |
O3W—Cd1—O4 | 92.28 (9) | C3—C4—H4 | 120.4 |
O3W—Cd1—O5 | 84.20 (9) | C3—C5—C9i | 119.4 (3) |
Cd1—O1W—H1W1 | 115 (2) | C3—C5—H5 | 120.3 |
Cd1—O1W—H1W2 | 134 (2) | C4ii—C8—C7 | 121.0 (3) |
Cd1—O2W—H2W2 | 124 (2) | C4ii—C8—H8 | 119.5 |
Cd1—O2W—H2W1 | 108 (2) | C5—C3—O3 | 124.7 (2) |
Cd1—O3W—H3W1 | 118 (2) | C5—C3—C4 | 120.5 (3) |
Cd1—O3W—H3W2 | 122 (2) | C5ii—C9—H9 | 119.3 |
O1—Cd1—C1 | 27.18 (8) | C6—O4—Cd1 | 94.31 (16) |
O1—Cd1—C6 | 166.62 (8) | C6—O5—Cd1 | 90.56 (17) |
O1—C1—Cd1 | 59.28 (15) | C7—C6—Cd1 | 177.2 (2) |
O1—C1—C2 | 116.7 (2) | C7—C8—H8 | 119.5 |
O2—Cd1—C1 | 27.03 (7) | C7—C9—C5ii | 121.4 (3) |
O2—Cd1—C6 | 113.30 (8) | C7—C9—H9 | 119.3 |
O2—C1—Cd1 | 63.04 (15) | C8i—C4—C3 | 119.3 (3) |
O2—C1—O1 | 122.3 (3) | C8i—C4—H4 | 120.4 |
O2—C1—C2 | 121.1 (2) | C8—C7—C6 | 120.6 (2) |
O3—C2—C1 | 112.8 (2) | C9i—C5—H5 | 120.3 |
O3—C2—H2A | 109.0 | C9—C7—C6 | 121.1 (2) |
O3—C2—H2B | 109.0 | C9—C7—C8 | 118.4 (2) |
O3—C3—C4 | 114.8 (2) | H1W1—O1W—H1W2 | 110.4 (17) |
O4—Cd1—C1 | 112.96 (8) | H2W2—O2W—H2W1 | 110.9 (17) |
O4—Cd1—C6 | 27.27 (8) | H3W1—O3W—H3W2 | 108.8 (16) |
O4—C6—Cd1 | 58.42 (14) | H2A—C2—H2B | 107.8 |
| | | |
Cd1—O1—C1—O2 | 2.3 (3) | O1W—Cd1—O2—C1 | −9.3 (2) |
Cd1—O1—C1—C2 | −177.8 (2) | O1W—Cd1—O4—C6 | 3.4 (2) |
Cd1—O2—C1—O1 | −2.3 (3) | O1W—Cd1—O5—C6 | 179.31 (19) |
Cd1—O2—C1—C2 | 177.9 (2) | O1W—Cd1—C1—O1 | −8.8 (2) |
Cd1—O4—C6—O5 | −3.3 (3) | O1W—Cd1—C1—O2 | 173.40 (17) |
Cd1—O4—C6—C7 | 178.4 (2) | O1W—Cd1—C6—O4 | −177.47 (17) |
Cd1—O5—C6—O4 | 3.2 (3) | O1W—Cd1—C6—O5 | −0.7 (2) |
Cd1—O5—C6—C7 | −178.6 (2) | O2W—Cd1—O1—C1 | 86.44 (18) |
O1—Cd1—O2—C1 | 1.25 (16) | O2W—Cd1—O2—C1 | −90.51 (17) |
O1—Cd1—O4—C6 | −173.44 (16) | O2W—Cd1—O4—C6 | 90.97 (18) |
O1—Cd1—O5—C6 | 165.9 (3) | O2W—Cd1—O5—C6 | −95.60 (18) |
O1—Cd1—C6—O4 | 18.6 (4) | O2W—Cd1—C1—O1 | −93.40 (18) |
O1—Cd1—C6—O5 | −164.7 (3) | O2W—Cd1—C1—O2 | 88.83 (17) |
O1—Cd1—C1—O2 | −177.8 (3) | O2W—Cd1—C6—O4 | −91.00 (18) |
O1—C1—C2—O3 | 166.2 (2) | O2W—Cd1—C6—O5 | 85.77 (18) |
O2—Cd1—O1—C1 | −1.25 (16) | O3W—Cd1—O1—C1 | −105.03 (18) |
O2—Cd1—O4—C6 | 179.09 (18) | O3W—Cd1—O2—C1 | 83.80 (18) |
O2—Cd1—O5—C6 | −6.1 (2) | O3W—Cd1—O4—C6 | −79.37 (18) |
O2—Cd1—C1—O1 | 177.8 (3) | O3W—Cd1—O5—C6 | 95.21 (18) |
O2—Cd1—C6—O4 | −0.98 (19) | O3W—Cd1—C1—O1 | 76.96 (19) |
O2—Cd1—C6—O5 | 175.78 (17) | O3W—Cd1—C1—O2 | −100.81 (17) |
O2—C1—C2—O3 | −14.0 (4) | O3W—Cd1—C6—O4 | 100.50 (18) |
O3—C3—C4—C8i | 179.2 (3) | O3W—Cd1—C6—O5 | −82.73 (18) |
O3—C3—C5—C9i | −179.4 (3) | C1—Cd1—O4—C6 | −178.60 (16) |
O4—Cd1—O1—C1 | −10.4 (2) | C1—Cd1—O5—C6 | −3.5 (5) |
O4—Cd1—O2—C1 | 175.32 (17) | C1—Cd1—C6—O4 | 2.0 (2) |
O4—Cd1—O5—C6 | −1.83 (16) | C1—Cd1—C6—O5 | 178.78 (16) |
O4—Cd1—C1—O1 | 172.71 (17) | C2—O3—C3—C4 | 176.2 (2) |
O4—Cd1—C1—O2 | −5.07 (19) | C2—O3—C3—C5 | −3.5 (4) |
O4—Cd1—C6—O5 | 176.8 (3) | C3—O3—C2—C1 | −72.6 (3) |
O4—C6—C7—C8 | −179.9 (3) | C4—C3—C5—C9i | 0.9 (4) |
O4—C6—C7—C9 | 0.6 (4) | C5—C3—C4—C8i | −1.0 (4) |
O5—Cd1—O1—C1 | −174.9 (3) | C6—Cd1—O1—C1 | −23.5 (5) |
O5—Cd1—O2—C1 | 178.77 (15) | C6—Cd1—O2—C1 | 175.77 (16) |
O5—Cd1—O4—C6 | 1.81 (16) | C6—Cd1—C1—O1 | 171.70 (17) |
O5—Cd1—C1—O1 | 174.2 (3) | C6—Cd1—C1—O2 | −6.1 (2) |
O5—Cd1—C1—O2 | −3.6 (4) | C6—C7—C8—C4ii | −178.7 (3) |
O5—Cd1—C6—O4 | −176.8 (3) | C6—C7—C9—C5ii | 178.6 (3) |
O5—C6—C7—C8 | 1.9 (4) | C8—C7—C9—C5ii | −1.0 (4) |
O5—C6—C7—C9 | −177.7 (3) | C9—C7—C8—C4ii | 0.9 (4) |
O1W—Cd1—O1—C1 | 171.81 (19) | | |
Symmetry codes: (i) −x+1, y−1/2, −z+3/2; (ii) −x+1, y+1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O5iii | 0.84 (3) | 2.61 (3) | 3.151 (4) | 123 (3) |
O1W—H1W1···O3Wiii | 0.84 (3) | 2.20 (2) | 2.956 (4) | 149 (4) |
O1W—H1W2···O2iv | 0.84 (3) | 2.27 (3) | 2.842 (3) | 126 (3) |
O1W—H1W2···O3iv | 0.84 (3) | 2.39 (3) | 3.203 (3) | 162 (3) |
O2W—H2W1···O3v | 0.84 (3) | 2.03 (3) | 2.856 (3) | 165 (3) |
O2W—H2W2···O1vi | 0.84 (3) | 1.83 (3) | 2.659 (3) | 171 (3) |
O3W—H3W1···O4vii | 0.85 (3) | 1.84 (3) | 2.682 (3) | 171 (3) |
O3W—H3W2···O5iii | 0.85 (3) | 2.01 (2) | 2.756 (3) | 146 (3) |
Symmetry codes: (iii) −x, −y+1, −z+2; (iv) x−1, y, z; (v) x−1, −y+1/2, z−1/2; (vi) x, −y+1/2, z−1/2; (vii) −x+1, −y+1, −z+2. |