catena-Poly[[[tetra­aqua­cadmium(II)]-μ-4,4′-bipyridine-κ²N:N′] benzene-1,4-dicarboxyl­ate]

The crystal structure of the title compound, {[Cd(C₁₀H₈N₂)(H₂O)₄](C₈H₄O₄)}_n, consists of one-dimensional Cd^II complex chains and uncoordinated benzene-1,4-dicarboxyl­ate anions. The complex chain and anion are located on twofold rotation axes, running in each case in the direction of the long axis of the organic group, and are linked to each other via O—H...O hydrogen bonding.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.028
• wR factor = 0.060
• Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT128_ALERT_4_C Non-standard setting of Space group P2/c    ....    P2/n
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4

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
   3 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   3 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-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: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXTL-Plus.

catena-Poly[[[tetraaquacadmium(II)]-µ-4,4'-bipyridine-κ²N:N'] benzene-1,4-dicarboxylate]

Crystal data

[Cd(C10H8N2)(H2O)4](C8H4O4)	F(000) = 508
Mr = 504.76	Dx = 1.815 Mg m^−3
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2yac	Cell parameters from 4486 reflections
a = 7.029 (5) Å	θ = 2.5–28.3°
b = 11.649 (5) Å	µ = 1.23 mm^−1
c = 11.541 (5) Å	T = 293 K
β = 102.143 (5)°	Block, colorless
V = 923.8 (9) Å^3	0.29 × 0.23 × 0.18 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	2169 independent reflections
Radiation source: fine-focus sealed tube	1894 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
ω scans	θmax = 28.3°, θmin = 2.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −8→9
Tmin = 0.716, Tmax = 0.808	k = −15→14
5565 measured reflections	l = −15→15

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.028	H-atom parameters constrained
wR(F^2) = 0.060	w = 1/[σ^2(Fo^2) + (0.0246P)^2 + 0.1889P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.005
2169 reflections	Δρmax = 0.38 e Å^−3
137 parameters	Δρmin = −0.31 e Å^−3
4 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0024 (4)

Special details

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	0.2500	0.392589 (19)	0.2500	0.03033 (10)
O1	0.2487 (3)	0.38409 (14)	0.84582 (15)	0.0437 (4)
O2	0.2074 (3)	−0.21758 (15)	0.65089 (15)	0.0425 (4)
N1	0.2500	0.1942 (2)	0.2500	0.0314 (6)
N2	0.2500	−0.4135 (2)	0.2500	0.0313 (6)
C1	0.2500	0.3335 (3)	0.7500	0.0315 (7)
C2	0.2500	0.2035 (3)	0.7500	0.0282 (7)
C3	0.3082 (3)	0.1422 (2)	0.8549 (2)	0.0325 (5)
H3	0.3467	0.1815	0.9262	0.039*
C4	0.3097 (3)	0.0233 (2)	0.85460 (19)	0.0316 (5)
H4	0.3512	−0.0161	0.9255	0.038*
C5	0.2500	−0.0380 (3)	0.7500	0.0279 (7)
C6	0.2500	−0.1670 (3)	0.7500	0.0313 (7)
C7	0.1851 (4)	0.1339 (2)	0.1509 (2)	0.0349 (5)
H7	0.1392	0.1739	0.0808	0.042*
C8	0.1830 (3)	0.0161 (2)	0.14728 (19)	0.0316 (5)
H8	0.1366	−0.0218	0.0760	0.038*
C9	0.2500	−0.0464 (3)	0.2500	0.0264 (6)
C10	0.2500	−0.1741 (3)	0.2500	0.0244 (6)
C11	0.2614 (4)	−0.2360 (2)	0.3541 (2)	0.0332 (5)
H11	0.2690	−0.1980	0.4258	0.040*
C12	0.2614 (4)	−0.3538 (2)	0.3501 (2)	0.0353 (5)
H12	0.2698	−0.3940	0.4206	0.042*
O1W	0.5676 (2)	0.40669 (13)	0.35528 (15)	0.0382 (4)
H1WA	0.6206	0.4695	0.3462	0.057*
H1WB	0.6419	0.3497	0.3514	0.057*
O2W	0.3835 (3)	0.37430 (16)	0.08328 (15)	0.0470 (5)
H2WA	0.4852	0.3335	0.0961	0.071*
H2WB	0.3421	0.3762	0.0092	0.071*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.04220 (16)	0.01727 (14)	0.03068 (14)	0.000	0.00577 (10)	0.000
O1	0.0674 (12)	0.0297 (10)	0.0324 (9)	0.0100 (9)	0.0068 (8)	−0.0024 (7)
O2	0.0569 (11)	0.0292 (10)	0.0393 (10)	0.0011 (8)	0.0056 (8)	−0.0056 (8)
N1	0.0406 (16)	0.0212 (14)	0.0329 (14)	0.000	0.0089 (12)	0.000
N2	0.0424 (16)	0.0201 (14)	0.0304 (14)	0.000	0.0055 (12)	0.000
C1	0.0334 (18)	0.0289 (19)	0.0305 (17)	0.000	0.0029 (13)	0.000
C2	0.0275 (16)	0.0271 (18)	0.0305 (16)	0.000	0.0075 (13)	0.000
C3	0.0404 (14)	0.0297 (13)	0.0265 (11)	−0.0019 (10)	0.0049 (10)	−0.0038 (9)
C4	0.0375 (13)	0.0308 (13)	0.0257 (11)	0.0009 (10)	0.0046 (10)	0.0057 (9)
C5	0.0275 (16)	0.0242 (17)	0.0331 (17)	0.000	0.0091 (13)	0.000
C6	0.0291 (17)	0.0274 (18)	0.0377 (18)	0.000	0.0079 (14)	0.000
C7	0.0460 (15)	0.0254 (12)	0.0323 (13)	0.0017 (10)	0.0054 (11)	0.0039 (10)
C8	0.0397 (14)	0.0249 (13)	0.0282 (12)	−0.0004 (10)	0.0023 (10)	−0.0018 (9)
C9	0.0276 (16)	0.0202 (16)	0.0315 (16)	0.000	0.0067 (13)	0.000
C10	0.0245 (15)	0.0176 (15)	0.0301 (15)	0.000	0.0033 (12)	0.000
C11	0.0456 (14)	0.0257 (13)	0.0282 (12)	−0.0008 (11)	0.0077 (10)	−0.0019 (10)
C12	0.0519 (15)	0.0241 (12)	0.0288 (12)	0.0002 (11)	0.0064 (11)	0.0040 (9)
O1W	0.0414 (10)	0.0247 (9)	0.0459 (10)	−0.0009 (7)	0.0029 (8)	−0.0005 (7)
O2W	0.0559 (12)	0.0555 (13)	0.0309 (9)	0.0121 (9)	0.0119 (8)	0.0027 (8)

Geometric parameters (Å, º)

Cd1—N1	2.311 (3)	C5—C6	1.502 (5)
Cd1—N2^i	2.259 (3)	C6—O2^ii	1.266 (2)
Cd1—O1W	2.312 (2)	C7—C8	1.374 (3)
Cd1—O2W	2.3213 (19)	C7—H7	0.9300
O1—C1	1.255 (2)	C8—C9	1.386 (3)
O2—C6	1.266 (2)	C8—H8	0.9300
N1—C7	1.338 (3)	C9—C8^iii	1.386 (3)
N2—C12	1.337 (3)	C9—C10	1.488 (4)
C1—O1^ii	1.255 (2)	C10—C11^iii	1.389 (3)
C1—C2	1.514 (5)	C10—C11	1.389 (3)
C2—C3^ii	1.391 (3)	C11—C12	1.372 (3)
C2—C3	1.391 (3)	C11—H11	0.9300
C3—C4	1.385 (3)	C12—H12	0.9300
C3—H3	0.9300	O1W—H1WA	0.8380
C4—C5	1.389 (3)	O1W—H1WB	0.8521
C4—H4	0.9300	O2W—H2WA	0.8450
C5—C4^ii	1.389 (3)	O2W—H2WB	0.8435
N2^i—Cd1—N1	180.0	C4—C5—C6	120.94 (15)
N2^i—Cd1—O1W	85.92 (4)	C4^ii—C5—C6	120.94 (15)
N1—Cd1—O1W	94.08 (4)	O2—C6—O2^ii	124.5 (3)
O1W^iii—Cd1—O1W	171.85 (8)	O2—C6—C5	117.77 (16)
N2^i—Cd1—O2W	95.27 (5)	O2^ii—C6—C5	117.77 (16)
N1—Cd1—O2W	84.73 (5)	N1—C7—C8	123.3 (2)
O1W^iii—Cd1—O2W	94.87 (8)	N1—C7—H7	118.3
O1W—Cd1—O2W	85.88 (8)	C8—C7—H7	118.3
N1—Cd1—O2W^iii	84.73 (5)	C7—C8—C9	119.9 (2)
O1W—Cd1—O2W^iii	94.87 (8)	C7—C8—H8	120.0
O2W—Cd1—O2W^iii	169.47 (9)	C9—C8—H8	120.0
C7—N1—C7^iii	116.7 (3)	C8—C9—C8^iii	116.7 (3)
C7—N1—Cd1	121.64 (15)	C8—C9—C10	121.65 (15)
C7^iii—N1—Cd1	121.64 (15)	C8^iii—C9—C10	121.65 (15)
C12—N2—C12^iii	117.3 (3)	C11^iii—C10—C11	117.4 (3)
C12—N2—Cd1^iv	121.36 (14)	C11^iii—C10—C9	121.28 (14)
C12^iii—N2—Cd1^iv	121.36 (14)	C11—C10—C9	121.28 (14)
O1—C1—O1^ii	124.0 (3)	C12—C11—C10	119.4 (2)
O1—C1—C2	118.01 (16)	C12—C11—H11	120.3
O1^ii—C1—C2	118.01 (16)	C10—C11—H11	120.3
C3^ii—C2—C3	118.2 (3)	N2—C12—C11	123.3 (2)
C3^ii—C2—C1	120.89 (15)	N2—C12—H12	118.4
C3—C2—C1	120.89 (15)	C11—C12—H12	118.4
C4—C3—C2	120.8 (2)	Cd1—O1W—H1WA	113.7
C4—C3—H3	119.6	Cd1—O1W—H1WB	116.8
C2—C3—H3	119.6	H1WA—O1W—H1WB	112.4
C3—C4—C5	121.0 (2)	Cd1—O2W—H2WA	112.4
C3—C4—H4	119.5	Cd1—O2W—H2WB	136.4
C5—C4—H4	119.5	H2WA—O2W—H2WB	106.9
C4—C5—C4^ii	118.1 (3)
O1W^iii—Cd1—N1—C7	48.10 (13)	C4—C5—C6—O2	−175.03 (14)
O1W—Cd1—N1—C7	−131.90 (13)	C4^ii—C5—C6—O2	4.97 (14)
O2W—Cd1—N1—C7	−46.43 (14)	C4—C5—C6—O2^ii	4.97 (14)
O2W^iii—Cd1—N1—C7	133.57 (14)	C4^ii—C5—C6—O2^ii	−175.03 (14)
O1W^iii—Cd1—N1—C7^iii	−131.90 (13)	C7^iii—N1—C7—C8	−0.07 (17)
O1W—Cd1—N1—C7^iii	48.10 (13)	Cd1—N1—C7—C8	179.93 (17)
O2W—Cd1—N1—C7^iii	133.57 (14)	N1—C7—C8—C9	0.1 (3)
O2W^iii—Cd1—N1—C7^iii	−46.43 (14)	C7—C8—C9—C8^iii	−0.06 (16)
O1—C1—C2—C3^ii	159.96 (16)	C7—C8—C9—C10	179.94 (16)
O1^ii—C1—C2—C3^ii	−20.04 (16)	C8—C9—C10—C11^iii	19.19 (16)
O1—C1—C2—C3	−20.04 (16)	C8^iii—C9—C10—C11^iii	−160.81 (16)
O1^ii—C1—C2—C3	159.96 (16)	C8—C9—C10—C11	−160.81 (16)
C3^ii—C2—C3—C4	0.53 (15)	C8^iii—C9—C10—C11	19.19 (16)
C1—C2—C3—C4	−179.47 (15)	C11^iii—C10—C11—C12	0.14 (17)
C2—C3—C4—C5	−1.1 (3)	C9—C10—C11—C12	−179.86 (17)
C3—C4—C5—C4^ii	0.54 (15)	Cd1^iv—N2—C12—C11	−179.84 (18)
C3—C4—C5—C6	−179.46 (15)	C10—C11—C12—N2	−0.3 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O1^v	0.84	1.93	2.762 (2)	173
O1W—H1WB···O2^vi	0.85	1.87	2.722 (3)	175
O2W—H2WA···O2^vii	0.85	2.06	2.894 (3)	169
O2W—H2WB···O1^viii	0.84	1.86	2.707 (3)	179

Symmetry codes: (v) x+1/2, −y+1, z−1/2; (vi) −x+1, −y, −z+1; (vii) x+1/2, −y, z−1/2; (viii) x, y, z−1.