catena-Poly­[[tri­aqua­cadmium(II)]-μ-4-carboxyl­ato­phenoxy­acetato-κ⁴O,O′:O′′,O′′′]

In the title coordination polymer, [Cd(4-CPOA)(H₂O)₃]_n (where 4-CPOA²⁻ is the 4-carboxyl­ato­phenoxy­acetate dianion, C₉H₆O₅), the Cd^II ion is seven-coordinate, involving four O atoms of two different 4-CPOA²⁻ ligands and three water mol­ecules, arranged in a pentagonal–bipyramidal geometry. Adjacent Cd^II ions are linked by the 4-CPOA²⁻ 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.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](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

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Computing details

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''']

Crystal data

[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) Å^3	0.37 × 0.26 × 0.18 mm
Z = 4

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.083	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0533P)^2 + 0.8705P] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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—C8^i	1.388 (4)
O2—C1	1.246 (3)	C4—H4	0.9300
O4—C6	1.267 (4)	C5—C9^i	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—C4^ii	1.388 (4)
O1W—H1W1	0.84 (3)	C8—H8	0.9300
O1W—H1W2	0.84 (3)	C9—C5^ii	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—C9^i	119.4 (3)
Cd1—O1W—H1W1	115 (2)	C3—C5—H5	120.3
Cd1—O1W—H1W2	134 (2)	C4^ii—C8—C7	121.0 (3)
Cd1—O2W—H2W2	124 (2)	C4^ii—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)	C5^ii—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—C5^ii	121.4 (3)
O2—Cd1—C6	113.30 (8)	C7—C9—H9	119.3
O2—C1—Cd1	63.04 (15)	C8^i—C4—C3	119.3 (3)
O2—C1—O1	122.3 (3)	C8^i—C4—H4	120.4
O2—C1—C2	121.1 (2)	C8—C7—C6	120.6 (2)
O3—C2—C1	112.8 (2)	C9^i—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—C8^i	179.2 (3)	O3W—Cd1—C6—O5	−82.73 (18)
O3—C3—C5—C9^i	−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—C9^i	0.9 (4)
O4—C6—C7—C9	0.6 (4)	C5—C3—C4—C8^i	−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—C4^ii	−178.7 (3)
O5—Cd1—C6—O4	−176.8 (3)	C6—C7—C9—C5^ii	178.6 (3)
O5—C6—C7—C8	1.9 (4)	C8—C7—C9—C5^ii	−1.0 (4)
O5—C6—C7—C9	−177.7 (3)	C9—C7—C8—C4^ii	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)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O5^iii	0.84 (3)	2.61 (3)	3.151 (4)	123 (3)
O1W—H1W1···O3W^iii	0.84 (3)	2.20 (2)	2.956 (4)	149 (4)
O1W—H1W2···O2^iv	0.84 (3)	2.27 (3)	2.842 (3)	126 (3)
O1W—H1W2···O3^iv	0.84 (3)	2.39 (3)	3.203 (3)	162 (3)
O2W—H2W1···O3^v	0.84 (3)	2.03 (3)	2.856 (3)	165 (3)
O2W—H2W2···O1^vi	0.84 (3)	1.83 (3)	2.659 (3)	171 (3)
O3W—H3W1···O4^vii	0.85 (3)	1.84 (3)	2.682 (3)	171 (3)
O3W—H3W2···O5^iii	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.