Poly­[di­aqua­[μ-1,2-bis(4-pyridyl)­ethene-κ²N:N′]­tetrakis(μ-isonicotinato-κ²N:O)­dicadmium(II)]

In the title compound, [Cd₂(C₆H₄NO₂)₄(C₁₂H₁₀N₂)(H₂O)₂], the Cd^II atom, the water O atom and the bridging trans-1,2-bis(4-pyridyl)­ethene ligand are located on a mirror plane. An inversion center is located at the mid-point of the ethene link. Each Cd^II atom is in an octahedral environment, coordinated by one water mol­ecule, one trans-1,2-bis(4-pyridyl)­ethene mol­ecule and four isonicotinate anions. This forms an interpenetrated framework composed of bilayered cuboidal motifs.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.023
• wR factor = 0.058
• Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full too Low ..............      24.99 Deg.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C4
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.10
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      42.00 A   3  
PLAT764_ALERT_4_C Overcomplete CIF Bond list Detected (Rep/Expd) .       1.19 Ratio

   1 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: XSCANS (Bruker, 1992); cell refinement: XSCANS; data reduction: SHELXTL XPREP (Bruker, 1994); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL XP; software used to prepare material for publication: SHELXTL XCIF.

(I)

Crystal data

[Cd2(C6H4NO2)4(C12H10N2)(H2O)2]	F(000) = 928
Mr = 465.74	Dx = 1.634 Mg m^−3
Monoclinic, C2/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2y	Cell parameters from 25 reflections
a = 12.6311 (19) Å	θ = 12.3–12.5°
b = 14.6070 (19) Å	µ = 1.19 mm^−1
c = 11.1428 (15) Å	T = 298 K
β = 112.94 (2)°	Parallelepiped, colorless
V = 1893.3 (5) Å^3	0.50 × 0.30 × 0.20 mm
Z = 4

Data collection

Bruker P4 diffractometer	1647 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.039
Graphite monochromator	θmax = 25.0°, θmin = 2.0°
θ/2θ scans	h = −11→14
Absorption correction: ψ scan (North et al., 1968)	k = −16→11
Tmin = 0.588, Tmax = 0.797	l = −13→13
3920 measured reflections	3 standard reflections every 97 reflections
1737 independent reflections	intensity decay: none

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)] = 0.023	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.058	w = 1/[σ^2(Fo^2) + (0.0288P)^2 + 1.2195P] where P = (Fo^2 + 2Fc^2)/3
S = 1.21	(Δ/σ)max < 0.001
1737 reflections	Δρmax = 0.65 e Å^−3
141 parameters	Δρmin = −0.60 e Å^−3
0 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: 0.0045 (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
Cd	0.221543 (17)	0.5000	0.320511 (19)	0.01853 (12)
N1	0.2859 (2)	0.5000	0.5487 (3)	0.0282 (6)
N2	0.58932 (17)	0.11980 (15)	0.29590 (19)	0.0304 (5)
O1	0.1525 (2)	0.5000	0.0914 (2)	0.0281 (5)
O2	0.35581 (14)	0.38724 (12)	0.33713 (16)	0.0300 (4)
O3	0.2870 (2)	0.35810 (16)	0.12321 (19)	0.0597 (7)
C1	0.3997 (3)	0.5000	0.6125 (3)	0.0322 (8)
H1	0.4449	0.5000	0.5636	0.039*
C2	0.4542 (3)	0.5000	0.7453 (3)	0.0337 (8)
H2	0.5341	0.5000	0.7841	0.040*
C3	0.3907 (3)	0.5000	0.8220 (3)	0.0384 (9)
C4	0.2721 (4)	0.5000	0.7561 (4)	0.0684 (18)
H4	0.2250	0.5000	0.8028	0.082*
C5	0.2240 (3)	0.5000	0.6223 (4)	0.0527 (13)
H5	0.1443	0.5000	0.5808	0.063*
C6	0.4447 (3)	0.5000	0.9643 (4)	0.0512 (12)
H6	0.3957	0.5000	1.0085	0.061*
C7	0.3524 (2)	0.34318 (18)	0.2385 (2)	0.0317 (5)
C8	0.4373 (2)	0.26547 (18)	0.2600 (2)	0.0311 (5)
C9	0.5379 (2)	0.25962 (18)	0.3715 (2)	0.0344 (6)
H9	0.5561	0.3044	0.4358	0.041*
C10	0.6099 (2)	0.18612 (18)	0.3848 (2)	0.0334 (6)
H10	0.6766	0.1824	0.4600	0.040*
C11	0.4935 (2)	0.1277 (2)	0.1875 (3)	0.0404 (7)
H11	0.4784	0.0830	0.1234	0.048*
C12	0.4169 (2)	0.1982 (2)	0.1663 (3)	0.0428 (7)
H12	0.3516	0.2008	0.0894	0.051*
H1W	0.194 (3)	0.454 (2)	0.092 (3)	0.062 (11)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd	0.01732 (16)	0.01592 (15)	0.02085 (15)	0.000	0.00579 (10)	0.000
N1	0.0240 (15)	0.0354 (16)	0.0238 (13)	0.000	0.0080 (11)	0.000
N2	0.0248 (10)	0.0259 (11)	0.0346 (10)	0.0090 (9)	0.0053 (8)	−0.0064 (9)
O1	0.0267 (13)	0.0243 (13)	0.0303 (12)	0.000	0.0080 (10)	0.000
O2	0.0277 (9)	0.0258 (9)	0.0340 (9)	0.0104 (7)	0.0093 (7)	−0.0042 (7)
O3	0.0627 (14)	0.0586 (14)	0.0362 (10)	0.0390 (12)	−0.0042 (10)	−0.0108 (10)
C1	0.0269 (19)	0.047 (2)	0.0264 (16)	0.000	0.0140 (15)	0.000
C2	0.0237 (18)	0.052 (2)	0.0233 (16)	0.000	0.0070 (14)	0.000
C3	0.0295 (19)	0.062 (3)	0.0238 (16)	0.000	0.0100 (14)	0.000
C4	0.030 (2)	0.153 (6)	0.0275 (19)	0.000	0.0158 (17)	0.000
C5	0.0201 (19)	0.105 (4)	0.0297 (19)	0.000	0.0061 (16)	0.000
C6	0.034 (2)	0.098 (4)	0.0244 (18)	0.000	0.0145 (15)	0.000
C7	0.0277 (12)	0.0272 (12)	0.0347 (13)	0.0106 (11)	0.0062 (10)	−0.0045 (11)
C8	0.0318 (13)	0.0274 (13)	0.0298 (12)	0.0082 (11)	0.0073 (10)	−0.0036 (10)
C9	0.0331 (13)	0.0301 (13)	0.0341 (12)	0.0034 (11)	0.0066 (11)	−0.0101 (11)
C10	0.0256 (12)	0.0297 (13)	0.0352 (12)	0.0076 (11)	0.0014 (10)	−0.0059 (11)
C11	0.0352 (15)	0.0364 (15)	0.0370 (13)	0.0123 (12)	0.0004 (11)	−0.0156 (12)
C12	0.0353 (14)	0.0412 (16)	0.0373 (13)	0.0150 (13)	−0.0016 (11)	−0.0129 (12)

Geometric parameters (Å, º)

Cd—O2^i	2.3191 (16)	C3—C4	1.388 (6)
Cd—O2	2.3191 (16)	C3—C6	1.461 (5)
Cd—N1	2.349 (3)	C4—C5	1.373 (6)
Cd—O1	2.354 (2)	C4—H4	0.9300
Cd—N2^ii	2.360 (2)	C5—H5	0.9300
Cd—N2^iii	2.360 (2)	C6—C6^v	1.310 (8)
N1—C1	1.332 (5)	C6—H6	0.9300
N1—C5	1.335 (5)	C7—O3	1.246 (3)
N2—C10	1.337 (3)	C7—C8	1.515 (3)
N2—C11	1.341 (3)	C8—C12	1.384 (4)
N2—Cd^iv	2.360 (2)	C8—C9	1.391 (4)
O1—H1W	0.86 (3)	C9—C10	1.377 (4)
O2—C7	1.260 (3)	C9—H9	0.9300
O3—C7	1.246 (3)	C10—H10	0.9300
C1—C2	1.368 (5)	C11—C12	1.369 (4)
C1—H1	0.9300	C11—H11	0.9300
C2—C3	1.382 (5)	C12—H12	0.9300
C2—H2	0.9300
O2^i—Cd—O2	90.50 (9)	C4—C3—C6	121.7 (3)
O2^i—Cd—N1	88.84 (7)	C5—C4—C3	120.2 (3)
O2—Cd—N1	88.84 (7)	C5—C4—H4	119.9
O2^i—Cd—O1	92.12 (6)	C3—C4—H4	119.9
O2—Cd—O1	92.12 (6)	N1—C5—C4	123.4 (3)
N1—Cd—O1	178.63 (9)	N1—C5—H5	118.3
O2^i—Cd—N2^ii	176.60 (7)	C4—C5—H5	118.3
O2—Cd—N2^ii	86.85 (7)	C6^v—C6—C3	126.6 (5)
N1—Cd—N2^ii	93.23 (7)	C6^v—C6—H6	116.7
O1—Cd—N2^ii	85.85 (7)	C3—C6—H6	116.7
O2^i—Cd—N2^iii	86.85 (7)	O3—C7—O2	126.4 (2)
O2—Cd—N2^iii	176.60 (7)	O3—C7—O2	126.4 (2)
N1—Cd—N2^iii	93.23 (7)	O3—C7—C8	116.0 (2)
O1—Cd—N2^iii	85.85 (7)	O3—C7—C8	116.0 (2)
N2^ii—Cd—N2^iii	95.71 (11)	O2—C7—C8	117.6 (2)
C1—N1—C5	116.1 (3)	C12—C8—C9	117.8 (2)
C1—N1—Cd	115.1 (2)	C12—C8—C7	120.1 (2)
C5—N1—Cd	128.8 (2)	C9—C8—C7	122.1 (2)
C10—N2—C11	116.9 (2)	C10—C9—C8	118.6 (2)
C10—N2—Cd^iv	121.80 (16)	C10—C9—H9	120.7
C11—N2—Cd^iv	121.17 (16)	C8—C9—H9	120.7
Cd—O1—H1W	92 (2)	N2—C10—C9	123.8 (2)
C7—O2—Cd	121.18 (15)	N2—C10—H10	118.1
N1—C1—C2	124.1 (3)	C9—C10—H10	118.1
N1—C1—H1	118.0	N2—C11—C12	123.3 (2)
C2—C1—H1	118.0	N2—C11—H11	118.4
C1—C2—C3	120.1 (3)	C12—C11—H11	118.4
C1—C2—H2	120.0	C11—C12—C8	119.6 (2)
C3—C2—H2	120.0	C11—C12—H12	120.2
C2—C3—C4	116.1 (3)	C8—C12—H12	120.2
C2—C3—C6	122.2 (3)
O2^i—Cd—N1—C1	−45.26 (4)	O3—C7—C8—C12	−20.8 (4)
O2—Cd—N1—C1	45.26 (4)	O2—C7—C8—C12	160.4 (3)
N2^ii—Cd—N1—C1	132.04 (5)	O3—C7—C8—C9	158.1 (3)
N2^iii—Cd—N1—C1	−132.04 (5)	O3—C7—C8—C9	158.1 (3)
O2^i—Cd—N1—C5	134.74 (4)	O2—C7—C8—C9	−20.7 (4)
O2—Cd—N1—C5	−134.74 (4)	C12—C8—C9—C10	−2.0 (4)
N2^ii—Cd—N1—C5	−47.96 (5)	C7—C8—C9—C10	179.1 (3)
N2^iii—Cd—N1—C5	47.96 (5)	C11—N2—C10—C9	1.2 (4)
O2^i—Cd—O2—C7	−103.75 (19)	Cd^iv—N2—C10—C9	176.8 (2)
N1—Cd—O2—C7	167.4 (2)	C8—C9—C10—N2	0.5 (4)
O1—Cd—O2—C7	−11.6 (2)	C10—N2—C11—C12	−1.4 (4)
N2^ii—Cd—O2—C7	74.1 (2)	Cd^iv—N2—C11—C12	−177.0 (2)
Cd—O2—C7—O3	6.4 (4)	N2—C11—C12—C8	−0.1 (5)
Cd—O2—C7—O3	6.4 (4)	C9—C8—C12—C11	1.8 (4)
Cd—O2—C7—C8	−175.00 (17)	C7—C8—C12—C11	−179.2 (3)
O3—C7—C8—C12	−20.8 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O3	0.86 (3)	1.77 (3)	2.615 (2)	170 (3)