A one-dimensional Cd^II coordination polymer: poly[[[bis­[methano­lcadmium(II)]-μ₂-aqua]-bis­(μ₃-pyridine-2,6-dicarboxyl­ato-κ⁵O:O,N,O′:O′)]

In the title complex, [Cd₂(C₇H₃NO₄)₂(CH₃OH)₂(H₂O)]_n, each Cd atom has a penta­gonal–bipyramidal geometry (CdNO₆). The anionic pyridine-2,6-dicarboxyl­ate (pydc) ligands adopt a κ⁵O:O,N,O′:O′ coordination mode. Two symmetry-related Cd^II centers are linked by a pair of carboxyl­ate groups from two pydc ligands as well as a bridging oxygen from a water mol­ecule located on a twofold axis, to form a dinuclear unit. These dinuclear units are further connected via carboxyl­ate O atoms to build a one-dimensional polymeric chain. O—H...O hydrogen bonds are observed within this chain.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.019
• wR factor = 0.048
• Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.14 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.27

   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
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX-II (Bruker, 2003); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXTL.

poly[[[bis[methanolcadmium(II)]-µ₂-aqua]-bis(µ₃– pyridine-2,6-dicarboxylato-κ⁵O:O,N,O':O')]

Crystal data

[Cd2(C7H3NO4)2(CH4O)2(H2O)]	F(000) = 1240
Mr = 637.11	Dx = 2.104 Mg m^−3
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 4282 reflections
a = 7.8099 (11) Å	θ = 2.6–27.7°
b = 19.180 (3) Å	µ = 2.18 mm^−1
c = 13.4279 (18) Å	T = 294 K
V = 2011.5 (5) Å^3	Block, colorless
Z = 4	0.32 × 0.24 × 0.22 mm

Data collection

Bruker APEX-II CCD area-detector diffractometer	1783 independent reflections
Radiation source: fine-focus sealed tube	1507 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
ω and φ scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −9→6
Tmin = 0.578, Tmax = 0.646	k = −22→22
10139 measured reflections	l = −15→15

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)] = 0.019	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.048	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0231P)^2 + 1.659P] where P = (Fo^2 + 2Fc^2)/3
1783 reflections	(Δ/σ)max = 0.001
142 parameters	Δρmax = 0.26 e Å^−3
0 restraints	Δρmin = −0.52 e Å^−3

Special details

Experimental. IR (KBr pellet, cm^-1): 3376 (b), 1589 (versus), 1435 (s), 1389 (versus), 1275 (m), 1188 (m), 1082 (m), 1019 (m), 957 (w), 902 (m), 814 (w), 771 (m), 720 (s), 665(m), 597 (w).

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Cd1	0.08534 (3)	0.007599 (9)	0.366725 (13)	0.02531 (8)
O1	0.1792 (2)	0.04024 (9)	0.19785 (12)	0.0305 (4)
O2	0.2821 (3)	0.12526 (11)	0.10127 (14)	0.0535 (7)
O3	0.0661 (2)	0.06388 (9)	0.52397 (12)	0.0299 (4)
O4	0.1479 (3)	0.15531 (11)	0.61413 (12)	0.0411 (5)
O5	0.3021 (3)	−0.05840 (12)	0.42608 (15)	0.0480 (6)
H5A	0.2733	−0.0859	0.4806	0.058*
O6	0.0000	−0.07939 (12)	0.2500	0.0294 (6)
H6A	−0.0712	−0.1096	0.2872	0.044*
N1	0.1889 (3)	0.12079 (11)	0.35853 (15)	0.0275 (5)
C1	0.2341 (4)	0.10110 (14)	0.18226 (19)	0.0326 (6)
C2	0.2364 (4)	0.14966 (14)	0.27189 (18)	0.0307 (6)
C3	0.1856 (4)	0.16033 (14)	0.44036 (19)	0.0301 (6)
C4	0.1284 (4)	0.12418 (13)	0.53451 (18)	0.0279 (6)
C5	0.2257 (4)	0.23064 (15)	0.4381 (2)	0.0459 (8)
H5	0.2207	0.2574	0.4958	0.055*
C6	0.2732 (5)	0.26006 (16)	0.3487 (2)	0.0531 (10)
H6	0.3021	0.3070	0.3455	0.064*
C7	0.2777 (4)	0.21937 (15)	0.2637 (2)	0.0454 (8)
H7	0.3078	0.2385	0.2026	0.055*
C8	0.4712 (6)	−0.0650 (3)	0.3951 (3)	0.0922 (16)
H8A	0.4991	−0.1135	0.3880	0.138*
H8B	0.5456	−0.0442	0.4437	0.138*
H8C	0.4858	−0.0419	0.3323	0.138*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03800 (14)	0.02060 (12)	0.01732 (12)	−0.00288 (8)	0.00019 (8)	0.00039 (7)
O1	0.0408 (12)	0.0280 (10)	0.0227 (10)	−0.0049 (8)	0.0025 (8)	−0.0014 (8)
O2	0.091 (2)	0.0477 (13)	0.0215 (10)	−0.0279 (13)	0.0127 (12)	−0.0022 (9)
O3	0.0492 (12)	0.0230 (10)	0.0174 (9)	−0.0095 (9)	0.0021 (8)	−0.0008 (7)
O4	0.0678 (15)	0.0338 (11)	0.0215 (11)	−0.0200 (10)	0.0080 (9)	−0.0085 (8)
O5	0.0412 (14)	0.0657 (15)	0.0370 (12)	0.0140 (11)	0.0070 (10)	0.0186 (11)
O6	0.0475 (17)	0.0203 (13)	0.0203 (13)	0.000	0.0049 (12)	0.000
N1	0.0380 (14)	0.0249 (12)	0.0196 (11)	−0.0065 (10)	0.0020 (10)	0.0012 (9)
C1	0.0394 (17)	0.0348 (15)	0.0237 (14)	−0.0070 (13)	0.0021 (13)	0.0013 (11)
C2	0.0393 (17)	0.0309 (14)	0.0220 (14)	−0.0093 (13)	0.0031 (12)	0.0010 (11)
C3	0.0403 (17)	0.0285 (15)	0.0214 (13)	−0.0076 (12)	0.0027 (12)	−0.0008 (11)
C4	0.0376 (17)	0.0252 (14)	0.0210 (14)	−0.0037 (12)	0.0023 (11)	−0.0010 (11)
C5	0.075 (2)	0.0300 (16)	0.0329 (16)	−0.0179 (16)	0.0102 (16)	−0.0056 (13)
C6	0.091 (3)	0.0275 (16)	0.0405 (17)	−0.0249 (18)	0.0155 (18)	−0.0007 (13)
C7	0.069 (2)	0.0373 (17)	0.0298 (16)	−0.0176 (16)	0.0104 (16)	0.0058 (13)
C8	0.059 (3)	0.143 (5)	0.075 (3)	0.020 (3)	0.010 (2)	0.017 (3)

Geometric parameters (Å, º)

Cd1—O5	2.259 (2)	N1—C3	1.335 (3)
Cd1—N1	2.319 (2)	N1—C2	1.341 (3)
Cd1—O1^i	2.3261 (19)	C1—C2	1.522 (4)
Cd1—O3^ii	2.3309 (17)	C2—C7	1.380 (4)
Cd1—O3	2.3762 (17)	C3—C5	1.385 (4)
Cd1—O6	2.3843 (17)	C3—C4	1.509 (3)
Cd1—O1	2.4640 (17)	C5—C6	1.378 (4)
Cd1—Cd1^i	3.4064 (5)	C5—H5	0.9300
O1—C1	1.261 (3)	C6—C7	1.383 (4)
O2—C1	1.240 (3)	C6—H6	0.9300
O3—C4	1.263 (3)	C7—H7	0.9300
O4—C4	1.234 (3)	C8—H8A	0.9600
O5—C8	1.391 (5)	C8—H8B	0.9600
O5—H5A	0.9300	C8—H8C	0.9600
O6—H6A	0.9454
O5—Cd1—N1	106.26 (8)	C8—O5—H5A	114.5
O5—Cd1—O1^i	161.40 (7)	Cd1—O5—H5A	114.5
N1—Cd1—O1^i	92.29 (7)	Cd1—O6—Cd1^i	91.18 (8)
O5—Cd1—O3^ii	80.13 (7)	Cd1—O6—H6A	104.2
N1—Cd1—O3^ii	139.24 (6)	Cd1^i—O6—H6A	127.7
O1^i—Cd1—O3^ii	86.70 (6)	C3—N1—C2	119.0 (2)
O5—Cd1—O3	89.34 (7)	C3—N1—Cd1	119.07 (17)
N1—Cd1—O3	68.83 (6)	C2—N1—Cd1	121.62 (17)
O1^i—Cd1—O3	98.79 (6)	O2—C1—O1	126.5 (3)
O3^ii—Cd1—O3	71.07 (7)	O2—C1—C2	117.5 (2)
O5—Cd1—O6	92.82 (7)	O1—C1—C2	116.0 (2)
N1—Cd1—O6	136.16 (6)	N1—C2—C7	122.3 (2)
O1^i—Cd1—O6	72.25 (5)	N1—C2—C1	115.5 (2)
O3^ii—Cd1—O6	81.98 (5)	C7—C2—C1	122.2 (2)
O3—Cd1—O6	152.18 (5)	N1—C3—C5	122.1 (2)
O5—Cd1—O1	104.14 (7)	N1—C3—C4	115.7 (2)
N1—Cd1—O1	67.34 (6)	C5—C3—C4	122.2 (2)
O1^i—Cd1—O1	81.52 (7)	O4—C4—O3	126.0 (2)
O3^ii—Cd1—O1	151.63 (6)	O4—C4—C3	117.8 (2)
O3—Cd1—O1	136.15 (6)	O3—C4—C3	116.2 (2)
O6—Cd1—O1	69.88 (5)	C6—C5—C3	118.6 (3)
O5—Cd1—Cd1^i	128.16 (6)	C6—C5—H5	120.7
N1—Cd1—Cd1^i	95.32 (5)	C3—C5—H5	120.7
O1^i—Cd1—Cd1^i	46.33 (4)	C5—C6—C7	119.7 (3)
O3^ii—Cd1—Cd1^i	112.39 (5)	C5—C6—H6	120.2
O3—Cd1—Cd1^i	142.47 (5)	C7—C6—H6	120.2
O6—Cd1—Cd1^i	44.41 (4)	C2—C7—C6	118.4 (3)
O1—Cd1—Cd1^i	43.07 (4)	C2—C7—H7	120.8
C1—O1—Cd1^i	119.29 (18)	C6—C7—H7	120.8
C1—O1—Cd1	119.28 (16)	O5—C8—H8A	109.5
Cd1^i—O1—Cd1	90.61 (6)	O5—C8—H8B	109.5
C4—O3—Cd1^ii	131.59 (16)	H8A—C8—H8B	109.5
C4—O3—Cd1	119.43 (15)	O5—C8—H8C	109.5
Cd1^ii—O3—Cd1	108.93 (7)	H8A—C8—H8C	109.5
C8—O5—Cd1	131.1 (2)	H8B—C8—H8C	109.5
O5—Cd1—O1—C1	−103.9 (2)	O3^ii—Cd1—N1—C3	10.1 (3)
N1—Cd1—O1—C1	−1.9 (2)	O3—Cd1—N1—C3	−0.8 (2)
O1^i—Cd1—O1—C1	94.2 (2)	O6—Cd1—N1—C3	164.22 (17)
O3^ii—Cd1—O1—C1	160.71 (19)	O1—Cd1—N1—C3	177.6 (2)
O3—Cd1—O1—C1	0.3 (2)	Cd1^i—Cd1—N1—C3	144.1 (2)
O6—Cd1—O1—C1	168.3 (2)	O5—Cd1—N1—C2	103.0 (2)
Cd1^i—Cd1—O1—C1	124.5 (2)	O1^i—Cd1—N1—C2	−75.7 (2)
O5—Cd1—O1—Cd1^i	131.58 (7)	O3^ii—Cd1—N1—C2	−163.32 (19)
N1—Cd1—O1—Cd1^i	−126.43 (9)	O3—Cd1—N1—C2	−174.3 (2)
O1^i—Cd1—O1—Cd1^i	−30.34 (8)	O6—Cd1—N1—C2	−9.2 (3)
O3^ii—Cd1—O1—Cd1^i	36.17 (16)	O1—Cd1—N1—C2	4.1 (2)
O3—Cd1—O1—Cd1^i	−124.24 (8)	Cd1^i—Cd1—N1—C2	−29.4 (2)
O6—Cd1—O1—Cd1^i	43.77 (5)	Cd1^i—O1—C1—O2	−69.2 (4)
O5—Cd1—O3—C4	102.7 (2)	Cd1—O1—C1—O2	−178.4 (3)
N1—Cd1—O3—C4	−5.1 (2)	Cd1^i—O1—C1—C2	109.0 (2)
O1^i—Cd1—O3—C4	−94.1 (2)	Cd1—O1—C1—C2	−0.2 (3)
O3^ii—Cd1—O3—C4	−177.6 (3)	C3—N1—C2—C7	−1.8 (5)
O6—Cd1—O3—C4	−162.55 (18)	Cd1—N1—C2—C7	171.7 (2)
O1—Cd1—O3—C4	−7.3 (2)	C3—N1—C2—C1	−179.2 (3)
Cd1^i—Cd1—O3—C4	−75.2 (2)	Cd1—N1—C2—C1	−5.7 (3)
O5—Cd1—O3—Cd1^ii	−79.79 (9)	O2—C1—C2—N1	−177.9 (3)
N1—Cd1—O3—Cd1^ii	172.47 (10)	O1—C1—C2—N1	3.7 (4)
O1^i—Cd1—O3—Cd1^ii	83.42 (8)	O2—C1—C2—C7	4.7 (5)
O3^ii—Cd1—O3—Cd1^ii	0.0	O1—C1—C2—C7	−173.7 (3)
O6—Cd1—O3—Cd1^ii	15.01 (17)	C2—N1—C3—C5	1.6 (4)
O1—Cd1—O3—Cd1^ii	170.30 (7)	Cd1—N1—C3—C5	−172.0 (2)
Cd1^i—Cd1—O3—Cd1^ii	102.39 (7)	C2—N1—C3—C4	179.2 (3)
N1—Cd1—O5—C8	−52.1 (4)	Cd1—N1—C3—C4	5.5 (3)
O1^i—Cd1—O5—C8	123.8 (4)	Cd1^ii—O3—C4—O4	13.5 (5)
O3^ii—Cd1—O5—C8	169.3 (4)	Cd1—O3—C4—O4	−169.6 (2)
O3—Cd1—O5—C8	−119.8 (4)	Cd1^ii—O3—C4—C3	−167.37 (17)
O6—Cd1—O5—C8	87.9 (4)	Cd1—O3—C4—C3	9.5 (3)
O1—Cd1—O5—C8	18.0 (4)	N1—C3—C4—O4	169.3 (3)
Cd1^i—Cd1—O5—C8	58.5 (4)	C5—C3—C4—O4	−13.2 (4)
O5—Cd1—O6—Cd1^i	−146.48 (5)	N1—C3—C4—O3	−10.0 (4)
N1—Cd1—O6—Cd1^i	−29.35 (9)	C5—C3—C4—O3	167.6 (3)
O1^i—Cd1—O6—Cd1^i	44.82 (5)	N1—C3—C5—C6	−1.1 (5)
O3^ii—Cd1—O6—Cd1^i	133.91 (5)	C4—C3—C5—C6	−178.5 (3)
O3—Cd1—O6—Cd1^i	119.59 (12)	C3—C5—C6—C7	0.8 (6)
O1—Cd1—O6—Cd1^i	−42.45 (5)	N1—C2—C7—C6	1.5 (5)
O5—Cd1—N1—C3	−83.6 (2)	C1—C2—C7—C6	178.7 (3)
O1^i—Cd1—N1—C3	97.7 (2)	C5—C6—C7—C2	−1.0 (6)

Symmetry codes: (i) −x, y, −z+1/2; (ii) −x, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O2^iii	0.93	1.79	2.684 (3)	161
O6—H6A···O4^ii	0.95	1.70	2.604 (2)	159

Symmetry codes: (ii) −x, −y, −z+1; (iii) x, −y, z+1/2.