Poly[(μ₂-4,4′-bipyridine-κ²N:N′)(μ₂-furan-2-carboxyl­ato-κ²O:O′)cadmium(II)]

In the crystal structure of the title compound, [Cd(C₅H₃O₃)₂(C₁₀H₈N₂)]_n, which was synthesized from the reaction of Cd(ClO₄)₂·6H₂O, furan-2-carboxylic acid and 4,4′-bipyridine in methanol–water, the Cd atom is octa­hedrally coordinated by two N atoms of two bipyridine ligands and four O atoms of four furan-2-carboxyl­ate ligands. The carboxyl­ate group coordinates in a bridging mode; the Cd atom and 4,4′-bipyridine ligand lie on a crystallographic twofold rotation axis. The compound exhibits a layer structure arising from the bonding modes of the furan-2-carboxyl­ate anion and the 4,4′-bipyridine heterocycle.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.075
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.759     1.000
            Tmin(prime) and Tmax expected:      0.783     0.846
            RR(prime) =      0.820
            Please check that your absorption correction is appropriate.
HYDTR01_ALERT_1_C  The hydrogen treatment should only be one of the following
            keywords
            *  refall
            *  refxyz
            *  refU
            *  noref
            *  undef
            *  constr
            *  none
            *  mixed
            Hydrogen treatment given as contr
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.85
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.52 Ratio
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.12 Ratio

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.846
            Tmax scaled      0.846 Tmin scaled      0.642
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   3 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, 2001); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2003); software used to prepare material for publication: SHELXTL.

Poly[(µ₂-4,4'-bipyridine-κ²N:N')(furan-2- carboxylato-κ²O:O')cadmium(II)]

Crystal data

[Cd(C5H3O3)2(C10H8N2)]	F(000) = 976
Mr = 490.74	Dx = 1.725 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.984 (3) Å	Cell parameters from 2669 reflections
b = 11.686 (2) Å	θ = 2.2–26.4°
c = 10.0952 (17) Å	µ = 1.20 mm^−1
β = 109.455 (11)°	T = 293 K
V = 1889.2 (6) Å^3	Block, colourless
Z = 4	0.20 × 0.16 × 0.14 mm

Data collection

Bruker SMART area-detector diffractometer	1940 independent reflections
Radiation source: fine-focus sealed tube	1584 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
φ and ω scans	θmax = 26.5°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −19→21
Tmin = 0.759, Tmax = 1.000	k = −14→14
5254 measured reflections	l = −12→7

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.076	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0388P)^2 + 0.7963P] where P = (Fo^2 + 2Fc^2)/3
1940 reflections	(Δ/σ)max = 0.002
134 parameters	Δρmax = 0.23 e Å^−3
12 restraints	Δρmin = −0.31 e Å^−3

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	0.0000	−0.03972 (3)	0.2500	0.02174 (12)
O1	0.08838 (8)	−0.03709 (9)	0.13615 (12)	0.0277 (3)
O2	0.10378 (8)	0.04933 (9)	−0.05187 (12)	0.0292 (3)
O3	0.21381 (9)	0.20035 (11)	0.11112 (14)	0.0433 (4)
N1	0.0000	0.15483 (16)	0.2500	0.0256 (4)
N2	0.0000	0.76204 (16)	0.2500	0.0286 (5)
C1	0.11997 (10)	0.03634 (13)	0.07794 (16)	0.0227 (3)
C2	0.18360 (11)	0.11387 (15)	0.17277 (17)	0.0294 (4)
C3	0.21673 (13)	0.1219 (2)	0.3126 (2)	0.0461 (5)
H3	0.2068	0.0734	0.3784	0.055*
C4	0.27016 (14)	0.2194 (2)	0.3408 (2)	0.0573 (6)
H4	0.3019	0.2469	0.4289	0.069*
C5	0.26609 (14)	0.2635 (2)	0.2177 (2)	0.0532 (6)
H5	0.2948	0.3282	0.2058	0.064*
C6	−0.02362 (12)	0.21475 (15)	0.12991 (18)	0.0320 (4)
H6	−0.0397	0.1748	0.0454	0.038*
C7	−0.02529 (12)	0.33268 (15)	0.12561 (19)	0.0347 (4)
H7	−0.0433	0.3704	0.0396	0.042*
C8	0.0000	0.39518 (19)	0.2500	0.0287 (5)
C9	0.0000	0.5216 (2)	0.2500	0.0312 (6)
C10	−0.06237 (13)	0.58383 (16)	0.1537 (2)	0.0408 (5)
H10	−0.1059	0.5462	0.0867	0.049*
C11	−0.06001 (13)	0.70177 (16)	0.1569 (2)	0.0384 (5)
H11	−0.1026	0.7415	0.0906	0.046*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0322 (2)	0.01402 (18)	0.01866 (19)	0.000	0.00799 (14)	0.000
O1	0.0358 (7)	0.0240 (6)	0.0253 (6)	−0.0028 (5)	0.0128 (5)	−0.0013 (5)
O2	0.0375 (7)	0.0284 (6)	0.0197 (6)	−0.0021 (5)	0.0069 (5)	−0.0003 (5)
O3	0.0473 (8)	0.0410 (8)	0.0370 (7)	−0.0192 (6)	0.0080 (6)	−0.0001 (6)
N1	0.0311 (11)	0.0189 (10)	0.0262 (10)	0.000	0.0087 (8)	0.000
N2	0.0413 (12)	0.0155 (10)	0.0302 (11)	0.000	0.0134 (9)	0.000
C1	0.0256 (8)	0.0208 (8)	0.0209 (8)	0.0040 (6)	0.0066 (6)	−0.0006 (6)
C2	0.0303 (9)	0.0300 (9)	0.0264 (9)	−0.0042 (7)	0.0076 (7)	−0.0021 (7)
C3	0.0442 (12)	0.0644 (14)	0.0270 (10)	−0.0156 (11)	0.0082 (8)	−0.0065 (10)
C4	0.0470 (13)	0.0777 (17)	0.0431 (13)	−0.0249 (12)	0.0096 (10)	−0.0273 (12)
C5	0.0465 (12)	0.0524 (13)	0.0576 (14)	−0.0249 (11)	0.0133 (11)	−0.0181 (11)
C6	0.0475 (11)	0.0208 (9)	0.0248 (9)	−0.0009 (8)	0.0082 (8)	−0.0025 (7)
C7	0.0540 (12)	0.0194 (9)	0.0262 (9)	0.0005 (8)	0.0075 (8)	0.0035 (7)
C8	0.0368 (14)	0.0160 (11)	0.0315 (13)	0.000	0.0089 (11)	0.000
C9	0.0427 (15)	0.0182 (12)	0.0316 (13)	0.000	0.0111 (11)	0.000
C10	0.0495 (12)	0.0195 (9)	0.0413 (11)	−0.0031 (8)	−0.0010 (9)	−0.0026 (8)
C11	0.0466 (11)	0.0206 (9)	0.0393 (11)	0.0017 (8)	0.0025 (9)	0.0046 (8)

Geometric parameters (Å, º)

Cd1—O1	2.1735 (12)	C2—C3	1.338 (2)
Cd1—O1^i	2.1737 (12)	C3—C4	1.425 (3)
Cd1—O2^ii	2.1844 (12)	C3—H3	0.9300
Cd1—O2^iii	2.1844 (12)	C4—C5	1.326 (3)
Cd1—N1	2.2735 (19)	C4—H4	0.9300
Cd1—N2^iv	2.3168 (19)	C5—H5	0.9300
O1—C1	1.2568 (18)	C6—C7	1.379 (2)
O2—C1	1.2554 (19)	C6—H6	0.9300
O2—Cd1^iii	2.1844 (12)	C7—C8	1.391 (2)
O3—C5	1.361 (2)	C7—H7	0.9300
O3—C2	1.373 (2)	C8—C7^i	1.391 (2)
N1—C6^i	1.3405 (19)	C8—C9	1.477 (3)
N1—C6	1.3406 (19)	C9—C10^i	1.382 (2)
N2—C11^i	1.334 (2)	C9—C10	1.382 (2)
N2—C11	1.334 (2)	C10—C11	1.379 (3)
N2—Cd1^v	2.3167 (19)	C10—H10	0.9300
C1—C2	1.489 (2)	C11—H11	0.9300
O1—Cd1—O1^i	178.38 (6)	O3—C2—C1	117.22 (14)
O1—Cd1—O2^ii	89.78 (5)	C2—C3—C4	106.45 (19)
O1^i—Cd1—O2^ii	90.31 (5)	C2—C3—H3	126.8
O1—Cd1—O2^iii	90.31 (5)	C4—C3—H3	126.8
O1^i—Cd1—O2^iii	89.77 (5)	C5—C4—C3	106.98 (18)
O2^ii—Cd1—O2^iii	174.10 (6)	C5—C4—H4	126.5
O1—Cd1—N1	89.19 (3)	C3—C4—H4	126.5
O1^i—Cd1—N1	89.19 (3)	C4—C5—O3	110.33 (19)
O2^ii—Cd1—N1	92.95 (3)	C4—C5—H5	124.8
O2^iii—Cd1—N1	92.95 (3)	O3—C5—H5	124.8
O1—Cd1—N2^iv	90.81 (3)	N1—C6—C7	123.19 (16)
O1^i—Cd1—N2^iv	90.81 (3)	N1—C6—H6	118.4
O2^ii—Cd1—N2^iv	87.05 (3)	C7—C6—H6	118.4
O2^iii—Cd1—N2^iv	87.05 (3)	C6—C7—C8	119.96 (16)
N1—Cd1—N2^iv	180	C6—C7—H7	120.0
C1—O1—Cd1	137.27 (10)	C8—C7—H7	120.0
C1—O2—Cd1^iii	141.17 (11)	C7—C8—C7^i	116.7 (2)
C5—O3—C2	106.51 (15)	C7—C8—C9	121.66 (11)
C6^i—N1—C6	117.0 (2)	C7^i—C8—C9	121.67 (11)
C6^i—N1—Cd1	121.49 (10)	C10^i—C9—C10	116.5 (2)
C6—N1—Cd1	121.49 (10)	C10^i—C9—C8	121.75 (11)
C11^i—N2—C11	116.3 (2)	C10—C9—C8	121.75 (11)
C11^i—N2—Cd1^v	121.87 (10)	C11—C10—C9	119.99 (18)
C11—N2—Cd1^v	121.86 (10)	C11—C10—H10	120.0
O2—C1—O1	126.26 (15)	C9—C10—H10	120.0
O2—C1—C2	117.22 (15)	N2—C11—C10	123.62 (17)
O1—C1—C2	116.51 (14)	N2—C11—H11	118.2
C3—C2—O3	109.72 (16)	C10—C11—H11	118.2
C3—C2—C1	132.96 (17)
O2^ii—Cd1—O1—C1	−100.71 (15)	O1—C1—C2—O3	−174.93 (15)
O2^iii—Cd1—O1—C1	85.18 (15)	O3—C2—C3—C4	0.6 (2)
N1—Cd1—O1—C1	−7.76 (15)	C1—C2—C3—C4	−175.6 (2)
N2^iv—Cd1—O1—C1	172.24 (15)	C2—C3—C4—C5	−0.1 (3)
O1—Cd1—N1—C6^i	−120.05 (10)	C3—C4—C5—O3	−0.4 (3)
O1^i—Cd1—N1—C6^i	59.95 (10)	C2—O3—C5—C4	0.7 (3)
O2^ii—Cd1—N1—C6^i	−30.31 (10)	C6^i—N1—C6—C7	−0.69 (15)
O2^iii—Cd1—N1—C6^i	149.69 (10)	Cd1—N1—C6—C7	179.30 (15)
O1—Cd1—N1—C6	59.96 (10)	N1—C6—C7—C8	1.4 (3)
O1^i—Cd1—N1—C6	−120.04 (10)	C6—C7—C8—C7^i	−0.65 (14)
O2^ii—Cd1—N1—C6	149.69 (10)	C6—C7—C8—C9	179.35 (14)
O2^iii—Cd1—N1—C6	−30.31 (10)	C7—C8—C9—C10^i	−141.82 (15)
Cd1^iii—O2—C1—O1	36.3 (3)	C7^i—C8—C9—C10^i	38.18 (15)
Cd1^iii—O2—C1—C2	−144.75 (14)	C7—C8—C9—C10	38.19 (15)
Cd1—O1—C1—O2	−108.05 (18)	C7^i—C8—C9—C10	−141.81 (15)
Cd1—O1—C1—C2	73.0 (2)	C10^i—C9—C10—C11	0.17 (15)
C5—O3—C2—C3	−0.8 (2)	C8—C9—C10—C11	−179.84 (15)
C5—O3—C2—C1	176.05 (17)	C11^i—N2—C11—C10	0.17 (16)
O2—C1—C2—C3	−178.1 (2)	Cd1^v—N2—C11—C10	−179.82 (16)
O1—C1—C2—C3	1.0 (3)	C9—C10—C11—N2	−0.4 (3)
O2—C1—C2—O3	6.0 (2)

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