catena-Poly[[diaqua­pyridine­cadmium(II)]-μ-terephthalato]

The title compound, [Cd(C₈H₄O₄)(C₅H₅N)(H₂O)₂]_n, is a one-dimensional spiral polymer in which the organic species act in bis-monodentate and bis-bidentate coordination modes. The two crystallographically independent terephthalate ligands lie on centers of symmetry. The Cd²⁺ cation is hexa­coordinated in a distorted octa­hedral geometry by five O atoms [Cd—O = 2.2370 (16)–2.4928 (17) Å] and one N atom [Cd—N = 2.316 (2) Å]. The water mol­ecules and carboxyl­ate O atoms are involved in O—H...O hydrogen bonds, which link adjacent polymeric chains into a three-dimensional supra­molecular network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.022
• wR factor = 0.059
• Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.51 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   2 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

catena-Poly[[diaquapyridinecadmium(II)]-µ-terephthalato]

Crystal data

[Cd(C8H4O4)(C5H5N)(H2O)2]	F(000) = 776
Mr = 391.64	Dx = 1.872 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 4986 reflections
a = 8.639 (2) Å	θ = 2.9–27.0°
b = 9.617 (3) Å	µ = 1.60 mm^−1
c = 16.951 (4) Å	T = 293 K
β = 99.324 (5)°	Block, colourless
V = 1389.6 (6) Å^3	0.42 × 0.31 × 0.28 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	3034 independent reflections
Radiation source: fine-focus sealed tube	2326 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.019
ω scans	θmax = 27.0°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −11→10
Tmin = 0.549, Tmax = 0.639	k = −12→5
7409 measured reflections	l = −19→21

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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.059	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0324P)^2 + 0.1996P] where P = (Fo^2 + 2Fc^2)/3
3034 reflections	(Δ/σ)max = 0.045
206 parameters	Δρmax = 0.31 e Å^−3
0 restraints	Δρmin = −0.70 e Å^−3

Special details

Experimental. Selected data for 1. IR (KBr pellet) (ν/cm-1): 3434.46m, 2927.29w, 1601.66m, 1573.70 s, 1502.79m, 1446.81m, 1395.96 s, 1379.56 s, 745.49m, 691.99w, 524.59w. Anal. Calcd for C₁₃H₁₃NO₆Cd (391.64): C, 39.83; H, 3.32; N, 3.57. Found: C, 40.12; H, 3.50; N, 3.30.

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	0.275301 (17)	0.000529 (16)	0.131012 (9)	0.02442 (7)
N1	0.5271 (2)	0.0839 (2)	0.17162 (12)	0.0327 (5)
O1	0.2477 (3)	−0.0241 (2)	0.26060 (11)	0.0416 (5)
H11	0.277 (3)	−0.096 (3)	0.2897 (16)	0.045 (8)*
H12	0.233 (4)	0.040 (3)	0.2964 (19)	0.055 (10)*
O2	0.0439 (2)	−0.1302 (2)	0.11065 (13)	0.0387 (4)
H21	0.084 (4)	−0.205 (4)	0.1076 (19)	0.065 (11)*
H22	−0.012 (5)	−0.129 (4)	0.072 (2)	0.086 (15)*
O3	0.3748 (2)	−0.15712 (16)	0.05608 (10)	0.0422 (4)
O4	0.3129 (2)	−0.30375 (19)	0.14639 (10)	0.0440 (5)
O5	0.1741 (2)	0.23971 (17)	0.14765 (10)	0.0360 (4)
O6	0.1678 (2)	0.14968 (17)	0.02808 (9)	0.0380 (4)
C1	0.5533 (3)	0.1730 (3)	0.23243 (16)	0.0507 (7)
H1A	0.4691	0.1998	0.2569	0.061*
C2	0.6987 (4)	0.2273 (4)	0.26082 (18)	0.0633 (9)
H2A	0.7128	0.2885	0.3038	0.076*
C3	0.8229 (3)	0.1889 (4)	0.2242 (2)	0.0611 (9)
H3A	0.9230	0.2233	0.2423	0.073*
C4	0.7974 (3)	0.1001 (3)	0.1612 (2)	0.0604 (9)
H4A	0.8798	0.0741	0.1352	0.072*
C5	0.6482 (3)	0.0483 (3)	0.13573 (18)	0.0434 (6)
H5A	0.6318	−0.0128	0.0927	0.052*
C6	0.3714 (3)	−0.2773 (2)	0.08481 (13)	0.0285 (5)
C7	0.4401 (2)	−0.3928 (2)	0.04179 (13)	0.0251 (5)
C8	0.4639 (3)	−0.3735 (2)	−0.03601 (14)	0.0335 (5)
H8A	0.4402	−0.2880	−0.0606	0.040*
C9	0.5226 (3)	−0.4799 (2)	−0.07813 (15)	0.0328 (5)
H9A	0.5368	−0.4656	−0.1307	0.039*
C10	0.1414 (3)	0.2488 (2)	0.07319 (14)	0.0281 (5)
C11	0.0680 (2)	0.3793 (2)	0.03542 (13)	0.0264 (5)
C12	0.1034 (3)	0.4245 (2)	−0.03750 (14)	0.0301 (5)
H12A	0.1735	0.3742	−0.0626	0.036*
C13	−0.0347 (3)	0.4558 (3)	0.07308 (15)	0.0300 (5)
H13A	−0.0576	0.4269	0.1223	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02914 (10)	0.02076 (10)	0.02279 (10)	0.00510 (7)	0.00246 (6)	−0.00002 (7)
N1	0.0333 (11)	0.0312 (11)	0.0337 (11)	0.0009 (9)	0.0056 (9)	0.0005 (9)
O1	0.0671 (13)	0.0337 (11)	0.0250 (9)	0.0053 (9)	0.0107 (9)	0.0028 (8)
O2	0.0364 (10)	0.0357 (11)	0.0420 (11)	0.0012 (9)	0.0005 (8)	−0.0053 (9)
O3	0.0593 (11)	0.0199 (8)	0.0535 (11)	0.0053 (8)	0.0274 (9)	−0.0029 (8)
O4	0.0626 (11)	0.0397 (10)	0.0334 (9)	0.0241 (9)	0.0193 (8)	0.0051 (8)
O5	0.0458 (10)	0.0273 (9)	0.0323 (9)	0.0069 (8)	−0.0016 (7)	0.0068 (7)
O6	0.0514 (10)	0.0234 (8)	0.0349 (9)	0.0112 (8)	−0.0059 (8)	−0.0023 (7)
C1	0.0498 (16)	0.0629 (19)	0.0420 (15)	−0.0155 (15)	0.0150 (13)	−0.0142 (14)
C2	0.065 (2)	0.075 (2)	0.0486 (17)	−0.0309 (18)	0.0049 (15)	−0.0110 (17)
C3	0.0387 (16)	0.059 (2)	0.080 (2)	−0.0115 (15)	−0.0070 (15)	0.0130 (19)
C4	0.0351 (15)	0.0446 (17)	0.105 (3)	0.0072 (13)	0.0208 (16)	0.0045 (19)
C5	0.0414 (15)	0.0324 (13)	0.0589 (18)	0.0068 (12)	0.0153 (13)	0.0001 (14)
C6	0.0307 (12)	0.0227 (11)	0.0314 (12)	0.0063 (9)	0.0029 (9)	−0.0058 (10)
C7	0.0253 (11)	0.0198 (11)	0.0306 (11)	0.0022 (9)	0.0053 (9)	−0.0027 (9)
C8	0.0452 (14)	0.0215 (11)	0.0364 (13)	0.0114 (11)	0.0145 (11)	0.0065 (10)
C9	0.0437 (14)	0.0296 (13)	0.0272 (11)	0.0104 (10)	0.0126 (10)	0.0045 (10)
C10	0.0283 (11)	0.0200 (11)	0.0341 (12)	0.0007 (9)	−0.0008 (9)	0.0042 (10)
C11	0.0281 (11)	0.0190 (10)	0.0292 (11)	0.0005 (9)	−0.0045 (9)	0.0012 (9)
C12	0.0327 (12)	0.0247 (13)	0.0323 (12)	0.0051 (10)	0.0034 (10)	0.0002 (10)
C13	0.0330 (12)	0.0260 (11)	0.0295 (12)	0.0027 (10)	0.0008 (10)	0.0044 (10)

Geometric parameters (Å, º)

Cd1—O3	2.2370 (16)	C3—C4	1.357 (5)
Cd1—O1	2.2600 (19)	C3—H3A	0.9300
Cd1—N1	2.316 (2)	C4—C5	1.384 (4)
Cd1—O6	2.3323 (16)	C4—H4A	0.9300
Cd1—O2	2.339 (2)	C5—H5A	0.9300
Cd1—O5	2.4928 (17)	C6—C7	1.503 (3)
N1—C1	1.331 (3)	C7—C8	1.380 (3)
N1—C5	1.337 (3)	C7—C9^i	1.384 (3)
O1—H11	0.86 (3)	C8—C9	1.390 (3)
O1—H12	0.89 (3)	C8—H8A	0.9300
O2—H21	0.81 (4)	C9—C7^i	1.384 (3)
O2—H22	0.75 (4)	C9—H9A	0.9300
O3—C6	1.256 (3)	C10—C11	1.502 (3)
O4—C6	1.257 (3)	C11—C13	1.386 (3)
O5—C10	1.251 (3)	C11—C12	1.390 (3)
O6—C10	1.265 (3)	C12—C13^ii	1.387 (3)
C1—C2	1.373 (4)	C12—H12A	0.9300
C1—H1A	0.9300	C13—C12^ii	1.387 (3)
C2—C3	1.375 (5)	C13—H13A	0.9300
C2—H2A	0.9300
O3—Cd1—O1	126.26 (7)	C4—C3—C2	119.0 (3)
O3—Cd1—N1	88.55 (7)	C4—C3—H3A	120.5
O1—Cd1—N1	89.38 (7)	C2—C3—H3A	120.5
O3—Cd1—O6	97.77 (6)	C3—C4—C5	119.8 (3)
O1—Cd1—O6	134.40 (7)	C3—C4—H4A	120.1
N1—Cd1—O6	104.51 (7)	C5—C4—H4A	120.1
O3—Cd1—O2	87.11 (7)	N1—C5—C4	121.6 (3)
O1—Cd1—O2	82.24 (8)	N1—C5—H5A	119.2
N1—Cd1—O2	165.69 (8)	C4—C5—H5A	119.2
O6—Cd1—O2	89.60 (7)	O3—C6—O4	123.1 (2)
O3—Cd1—O5	149.72 (6)	O3—C6—C7	117.1 (2)
O1—Cd1—O5	83.84 (7)	O4—C6—C7	119.8 (2)
N1—Cd1—O5	88.65 (6)	C8—C7—C9^i	119.0 (2)
O6—Cd1—O5	54.03 (5)	C8—C7—C6	119.7 (2)
O2—Cd1—O5	101.88 (7)	C9^i—C7—C6	121.3 (2)
C1—N1—C5	118.0 (2)	C7—C8—C9	121.0 (2)
C1—N1—Cd1	119.14 (16)	C7—C8—H8A	119.5
C5—N1—Cd1	122.84 (18)	C9—C8—H8A	119.5
Cd1—O1—H11	124.9 (18)	C7^i—C9—C8	120.0 (2)
Cd1—O1—H12	130 (2)	C7^i—C9—H9A	120.0
H11—O1—H12	103 (3)	C8—C9—H9A	120.0
Cd1—O2—H21	97 (2)	O5—C10—O6	121.6 (2)
Cd1—O2—H22	122 (3)	O5—C10—C11	119.9 (2)
H21—O2—H22	100 (4)	O6—C10—C11	118.5 (2)
C6—O3—Cd1	111.60 (14)	C13—C11—C12	119.6 (2)
C10—O5—Cd1	88.65 (13)	C13—C11—C10	120.3 (2)
C10—O6—Cd1	95.75 (13)	C12—C11—C10	120.1 (2)
N1—C1—C2	123.2 (3)	C13^ii—C12—C11	120.4 (2)
N1—C1—H1A	118.4	C13^ii—C12—H12A	119.8
C2—C1—H1A	118.4	C11—C12—H12A	119.8
C1—C2—C3	118.4 (3)	C11—C13—C12^ii	120.1 (2)
C1—C2—H2A	120.8	C11—C13—H13A	120.0
C3—C2—H2A	120.8	C12^ii—C13—H13A	120.0

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H21···O4	0.81 (4)	2.19 (4)	2.845 (3)	138 (3)
O2—H22···O6^iii	0.75 (4)	1.99 (4)	2.741 (3)	173 (4)
O1—H12···O4^iv	0.89 (3)	1.87 (3)	2.742 (3)	168 (3)
O1—H11···O5^v	0.86 (3)	1.91 (3)	2.774 (3)	176 (3)

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