Poly­[cadmium(II)-μ₄-benzene-1,3-dioxy­acetato]: a two-dimensional layer cadmium(II) coordination polymer

In the title compound, poly­[cadmium(II)-μ₄-m-phenyl­enebis­(oxy­acetato)], [Cd(C₁₀H₈O₆)]_n, the Cd^II atom exists in a distorted monocapped octahedral coordination environment with seven O atoms from four carboxyl­ate groups. The Cd atoms are bridged by benzene-1,3-dioxy­acetate dianions with tridentate and tetradentate modes of the oxy­acetate groups, leading to a two-dimensional layer structure parallel to (001).

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.023
• wR factor = 0.064
• Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   5 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 & Rigaku, 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.

poly[cadmium(II)-µ₄-m-phenylenebis(oxyacetato)]

Crystal data

[Cd(C10H8O6)]	F(000) = 656
Mr = 336.57	Dx = 2.335 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6536 reflections
a = 8.2104 (16) Å	θ = 3.6–27.5°
b = 5.9881 (12) Å	µ = 2.30 mm^−1
c = 19.473 (4) Å	T = 293 K
β = 90.21 (3)°	Prism, colorless
V = 957.4 (3) Å^3	0.37 × 0.26 × 0.18 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	2188 independent reflections
Radiation source: fine-focus sealed tube	2135 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.2°
ω scan	h = −10→10
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −7→7
Tmin = 0.469, Tmax = 0.663	l = −25→20
8736 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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.064	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0438P)^2 + 0.9652P] where P = (Fo^2 + 2Fc^2)/3
2188 reflections	(Δ/σ)max = 0.002
154 parameters	Δρmax = 0.70 e Å^−3
0 restraints	Δρmin = −0.60 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.71239 (2)	0.56322 (3)	0.257972 (8)	0.02359 (8)
O1	0.9369 (2)	0.7507 (3)	0.23412 (9)	0.0291 (4)
O2	1.1777 (2)	0.7835 (3)	0.1819 (1)	0.0335 (4)
O3	0.8525 (2)	0.4114 (3)	0.15084 (9)	0.0285 (4)
O4	0.5792 (2)	−0.2671 (3)	0.14166 (9)	0.0331 (4)
O5	0.4864 (2)	−0.6035 (3)	0.22022 (9)	0.0261 (3)
O6	0.3285 (2)	−0.7450 (3)	0.13993 (9)	0.0298 (4)
C1	1.0367 (3)	0.7020 (4)	0.1883 (1)	0.0252 (4)
C2	0.9909 (3)	0.5397 (4)	0.1314 (1)	0.0258 (5)
C3	0.8096 (3)	0.2332 (4)	0.1097 (1)	0.0233 (4)
C4	0.8390 (3)	0.2249 (4)	0.0394 (1)	0.0297 (5)
C5	0.7763 (4)	0.0474 (4)	0.0018 (1)	0.0308 (5)
C6	0.6856 (3)	−0.1207 (4)	0.0328 (1)	0.0285 (5)
C7	0.6607 (3)	−0.1097 (4)	0.1033 (1)	0.0240 (4)
C8	0.7237 (3)	0.0652 (3)	0.1421 (1)	0.0228 (4)
C9	0.4877 (3)	−0.4347 (4)	0.1071 (1)	0.0250 (5)
C10	0.4306 (3)	−0.6042 (4)	0.1596 (1)	0.0233 (4)
H2A	0.9667	0.6220	0.0897	0.031*
H2B	1.0819	0.4409	0.1222	0.031*
H4	0.8995	0.3361	0.0181	0.036*
H5	0.7954	0.0408	−0.0452	0.037*
H6	0.6427	−0.2376	0.0070	0.034*
H8	0.7080	0.0692	0.1893	0.027*
H9A	0.5548	−0.5072	0.0728	0.030*
H9B	0.3946	−0.3680	0.0841	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0242 (1)	0.0214 (1)	0.0252 (1)	−0.00048 (5)	−0.00007 (7)	−0.00061 (5)
O1	0.0284 (8)	0.0262 (8)	0.0326 (9)	−0.0045 (7)	0.0031 (7)	−0.0037 (7)
O2	0.0271 (9)	0.0325 (9)	0.041 (1)	−0.0116 (7)	0.0041 (7)	−0.0085 (8)
O3	0.0312 (9)	0.0273 (8)	0.0271 (9)	−0.0124 (7)	0.0057 (7)	−0.0067 (6)
O4	0.050 (1)	0.0262 (8)	0.0238 (8)	−0.0179 (8)	0.0012 (7)	−0.0002 (6)
O5	0.0288 (8)	0.0242 (7)	0.0255 (8)	−0.0035 (7)	0.0017 (7)	0.0023 (6)
O6	0.0301 (9)	0.0244 (8)	0.0348 (9)	−0.0085 (7)	−0.0015 (7)	0.0002 (7)
C1	0.028 (1)	0.021 (1)	0.027 (1)	−0.0023 (9)	−0.0014 (8)	0.0030 (8)
C2	0.024 (1)	0.026 (1)	0.027 (1)	−0.0062 (9)	0.0016 (9)	−0.0010 (8)
C3	0.023 (1)	0.021 (1)	0.025 (1)	−0.0018 (8)	−0.0001 (8)	−0.0019 (8)
C4	0.034 (1)	0.029 (1)	0.026 (1)	−0.009 (1)	0.0049 (9)	0.0010 (9)
C5	0.038 (1)	0.032 (1)	0.022 (1)	−0.007 (1)	0.002 (1)	−0.0003 (9)
C6	0.035 (1)	0.026 (1)	0.025 (1)	−0.006 (1)	−0.0022 (9)	−0.0023 (9)
C7	0.028 (1)	0.029 (9)	0.025 (1)	−0.0021 (9)	−0.0012 (9)	0.0028 (8)
C8	0.026 (1)	0.020 (1)	0.023 (1)	−0.0013 (8)	0.0012 (9)	−0.0001 (7)
C9	0.028 (1)	0.023 (1)	0.024 (1)	−0.0051 (8)	0.0000 (9)	0.0008 (8)
C10	0.022 (1)	0.0193 (9)	0.028 (1)	0.0002 (8)	0.0043 (8)	−0.0002 (8)

Geometric parameters (Å, º)

Cd1—O1	2.209 (2)	O6—Cd1^vi	2.322 (2)
Cd1—O2^i	2.232 (2)	C1—C2	1.520 (3)
Cd1—O3	2.554 (2)	C2—H2A	0.9700
Cd1—O4^ii	2.709 (2)	C2—H2B	0.9700
Cd1—O5^ii	2.230 (2)	C3—C4	1.392 (3)
Cd1—O5^iii	2.614 (2)	C3—C8	1.382 (3)
Cd1—O6^iii	2.322 (2)	C4—C5	1.389 (3)
O1—C1	1.247 (3)	C4—H4	0.9300
O2—C1	1.263 (3)	C5—C6	1.392 (4)
O5—C10	1.264 (3)	C5—H5	0.9300
O6—C10	1.248 (3)	C6—C7	1.390 (3)
O2—Cd1^iv	2.232 (2)	C6—H6	0.9300
O3—C2	1.424 (3)	C7—C8	1.390 (3)
O3—C3	1.379 (3)	C8—H8	0.9300
O4—C7	1.378 (3)	C9—C10	1.517 (3)
O4—C9	1.422 (3)	C9—H9A	0.9700
O5—Cd1^v	2.230 (2)	C9—H9B	0.9700
O5—Cd1^vi	2.614 (2)
O1—Cd1—O2^i	98.95 (7)	O4—C9—H9B	110.0
O1—Cd1—O3	68.31 (6)	O5—C10—C9	121.1 (2)
O1—Cd1—O4^ii	88.19 (6)	O6—C10—O5	122.0 (2)
O1—Cd1—O5^ii	148.48 (7)	O6—C10—C9	117.0 (2)
O1—Cd1—O5^iii	99.68 (6)	C1—O1—Cd1	125.6 (2)
O1—Cd1—O6^iii	92.99 (7)	C1—C2—H2A	109.6
O2^i—Cd1—O3	88.78 (7)	C1—C2—H2B	109.6
O2^i—Cd1—O4^ii	151.76 (6)	C1—O2—Cd1^iv	127.4 (2)
O2^i—Cd1—O5^iii	137.66 (6)	C2—O3—Cd1	112.8 (1)
O2^i—Cd1—O6^iii	88.95 (7)	C3—O3—Cd1	129.4 (1)
O3—Cd1—O4^ii	68.42 (6)	C3—O3—C2	117.8 (2)
O3—Cd1—O5^iii	133.48 (6)	C3—C4—H4	120.6
O5^ii—Cd1—O2^i	99.85 (7)	C3—C8—C7	119.4 (2)
O5^ii—Cd1—O3	87.03 (6)	C3—C8—H8	120.3
O5^ii—Cd1—O4^ii	63.85 (6)	C4—C5—C6	121.5 (2)
O5^iii—Cd1—O4^ii	66.37 (6)	C4—C5—H5	119.3
O5^ii—Cd1—O5^iii	82.88 (3)	C5—C4—C3	118.8 (2)
O5^ii—Cd1—O6^iii	112.40 (7)	C5—C4—H4	120.6
O6^iii—Cd1—O3	160.54 (6)	C5—C6—H6	120.8
O6^iii—Cd1—O4^ii	118.11 (6)	C6—C5—H5	119.3
O6^iii—Cd1—O5^iii	52.46 (6)	C6—C7—C8	121.1 (2)
Cd1^v—O5—Cd1^vi	143.9 (8)	C7—O4—C9	118.8 (2)
O1—C1—O2	125.8 (2)	C7—C6—C5	118.4 (2)
O1—C1—C2	120.6 (2)	C7—C6—H6	120.8
O2—C1—C2	113.5 (2)	C7—C8—H8	120.3
O3—C2—C1	110.3 (2)	C8—C3—C4	120.9 (2)
O3—C2—H2A	109.6	C10—O5—Cd1^v	127.4 (2)
O3—C2—H2B	109.6	C10—O5—Cd1^vi	85.7 (1)
O3—C3—C4	123.6 (2)	C10—O6—Cd1^vi	99.8 (2)
O3—C3—C8	115.4 (2)	C10—C9—H9A	110.0
O4—C7—C6	125.2 (2)	C10—C9—H9B	110.0
O4—C7—C8	113.6 (2)	H2A—C2—H2B	108.1
O4—C9—C10	108.5 (2)	H9A—C9—H9B	108.4
O4—C9—H9A	110.0
Cd1—O1—C1—O2	−167.0 (2)	O4—C9—C10—O6	169.7 (2)
Cd1—O1—C1—C2	16.1 (3)	O4—C9—C10—O5	−11.3 (3)
Cd1^iv—O2—C1—O1	−6.8 (4)	O5^ii—Cd1—O1—C1	−47.2 (2)
Cd1^iv—O2—C1—C2	170.3 (2)	O5^iii—Cd1—O1—C1	−139.4 (2)
Cd1—O3—C2—C1	11.8 (2)	O5^ii—Cd1—O3—C2	155.5 (2)
Cd1—O3—C3—C4	147.9 (2)	O5^iii—Cd1—O3—C2	78.3 (2)
Cd1—O3—C3—C8	−27.8 (3)	O5^ii—Cd1—O3—C3	−22.0 (2)
Cd1^v—O5—C10—O6	161.6 (2)	O5^iii—Cd1—O3—C3	−99.2 (2)
Cd1^vi—O5—C10—O6	−2.6 (2)	O6^iii—Cd1—O1—C1	168.2 (2)
Cd1^v—O5—C10—C9	−17.5 (3)	O6^iii—Cd1—O3—C2	−21.2 (3)
Cd1^vi—O5—C10—C9	178.4 (2)	O6^iii—Cd1—O3—C3	161.4 (2)
Cd1^vi—O6—C10—O5	3.0 (2)	C2—O3—C3—C4	−29.5 (3)
Cd1^vi—O6—C10—C9	−178.0 (2)	C2—O3—C3—C8	154.9 (2)
O1—Cd1—O3—C2	−4.4 (2)	C3—O3—C2—C1	−170.4 (2)
O1—Cd1—O3—C3	178.1 (2)	C3—C4—C5—C6	0.0 (4)
O1—C1—C2—O3	−18.2 (3)	C4—C3—C8—C7	−2.4 (4)
O2^i—Cd1—O1—C1	78.8 (2)	C4—C5—C6—C7	−1.0 (4)
O2^i—Cd1—O3—C2	−104.5 (2)	C5—C6—C7—O4	−177.4 (2)
O2^i—Cd1—O3—C3	78.0 (2)	C5—C6—C7—C8	0.4 (4)
O2—C1—C2—O3	164.6 (2)	C6—C7—C8—C3	1.3 (4)
O3—Cd1—O1—C1	−6.3 (2)	C7—O4—C9—C10	172.0 (2)
O3—C3—C4—C5	−173.6 (2)	C8—C3—C4—C5	1.8 (4)
O3—C3—C8—C7	173.4 (2)	C9—O4—C7—C6	−11.9 (4)
O4—C7—C8—C3	179.4 (2)	C9—O4—C7—C8	170.2 (2)

Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (ii) x, y+1, z; (iii) −x+1, y+3/2, −z+1/2; (iv) −x+2, y+1/2, −z+1/2; (v) x, y−1, z; (vi) −x+1, y−3/2, −z+1/2.