catena-Poly­[[di­aqua­cadmium(II)]-μ-benzene-1,4-dioxy­acetato-κ⁴O,O′:O′′,O′′′]

In the title coordination polymer {systematic name: catena-poly­[[di­aqua­cadmium(II)]-μ-p-phenyl­enebis­(oxy­acetato)-κ⁴O,O′:O′′,O′′′]), [Cd(C₁₀H₈O₆)(H₂O)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.

Key indicators

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

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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[[diaquacadmium(II)]-µ-benzene-1,4-dioxyacetato-κ⁴O,O':O'',O''']

Crystal data

[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) Å^3	0.38 × 0.24 × 0.18 mm
Z = 4

Data collection

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

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)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.150	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0741P)^2 + 0.7307P] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

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

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—O1^i	2.364 (5)	C3—C4	1.373 (8)
Cd1—O2^i	2.347 (4)	C3—C5^ii	1.388 (8)
Cd1—O1W^i	2.196 (5)	C4—C5	1.389 (8)
Cd1—C1^i	2.696 (7)	C4—H4	0.9300
Cd1—C1	2.696 (7)	C5—C3^ii	1.388 (8)
O1W—H1W1	0.85 (3)	C5—H5	0.9300
O1W—H1W2	0.85 (7)
O1^i—Cd1—O1	133.3 (2)	O3—C2—H2B	109.5
O2^i—Cd1—O1	89.59 (17)	O3—C3—C4	116.0 (6)
O2—Cd1—O1	55.24 (15)	O3—C3—C5^ii	124.6 (6)
O2^i—Cd1—O2	86.5 (2)	O1W^i—Cd1—O1^i	125.30 (19)
O1W—Cd1—O1	125.30 (19)	O1W—Cd1—O1^i	88.35 (17)
O1W^i—Cd1—O1	88.35 (17)	O1W—Cd1—O2^i	142.77 (16)
O1W—Cd1—O2	102.3 (2)	O1W^i—Cd1—O2^i	102.3 (2)
O1W^i—Cd1—O2	142.77 (16)	O1W—Cd1—C1^i	115.87 (19)
O1W—Cd1—O1W^i	92.3 (3)	O1W^i—Cd1—C1^i	117.8 (2)
Cd1—O1W—H1W1	128 (6)	O1W—Cd1—C1	117.8 (2)
Cd1—O1W—H1W2	121 (6)	O1W^i—Cd1—C1	115.87 (19)
O1^i—Cd1—C1^i	27.64 (17)	C1—O1—Cd1	91.1 (4)
O1—Cd1—C1^i	111.71 (19)	C1—O2—Cd1	91.9 (4)
O1^i—Cd1—C1	111.71 (19)	C1^i—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)
O2^i—Cd1—O1^i	55.24 (15)	C3—C4—C5	121.0 (6)
O2—Cd1—O1^i	89.59 (17)	C3—C4—H4	119.5
O2^i—Cd1—C1	86.39 (18)	C3^ii—C5—C4	119.6 (6)
O2—Cd1—C1	27.66 (17)	C3^ii—C5—H5	120.2
O2^i—Cd1—C1^i	27.66 (17)	C4—C3—C5^ii	119.4 (6)
O2—Cd1—C1^i	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)	O1W^i—Cd1—O1—C1	−174.7 (4)
Cd1—O2—C1—C2	173.2 (6)	O1W—Cd1—O2—C1	127.6 (4)
O1^i—Cd1—O1—C1	45.2 (4)	O1W^i—Cd1—O2—C1	16.9 (6)
O1—Cd1—O2—C1	3.0 (4)	O1W—Cd1—C1—O1	113.7 (4)
O1^i—Cd1—O2—C1	−144.1 (4)	O1W^i—Cd1—C1—O1	5.9 (5)
O1^i—Cd1—C1—O1	−146.2 (3)	O1W—Cd1—C1—O2	−61.0 (4)
O1^i—Cd1—C1—O2	39.1 (4)	O1W^i—Cd1—C1—O2	−168.7 (4)
O1—Cd1—C1—O2	−174.7 (6)	C1^i—Cd1—O2—C1	−116.7 (4)
O1—C1—C2—O3	174.8 (6)	C1^i—Cd1—O1—C1	66.0 (5)
O2^i—Cd1—O1—C1	83.0 (4)	C1^i—Cd1—C1—O1	−120.8 (4)
O2—Cd1—O1—C1	−3.0 (4)	C1^i—Cd1—C1—O2	64.5 (3)
O2^i—Cd1—O2—C1	−88.9 (4)	C2—O3—C3—C4	−174.1 (6)
O2^i—Cd1—C1—O1	−96.0 (4)	C2—O3—C3—C5^ii	6.1 (10)
O2—Cd1—C1—O1	174.7 (6)	C3—O3—C2—C1	172.7 (6)
O2^i—Cd1—C1—O2	89.3 (4)	C3—C4—C5—C3^ii	0.6 (12)
O2—C1—C2—O3	−3.9 (9)	C5^ii—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)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O1^iii	0.85 (4)	1.84 (4)	2.687 (6)	176 (8)
O1W—H1W2···O2^iv	0.85 (7)	1.91 (5)	2.698 (7)	153 (11)
O1W—H1W2···O3^iv	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.