Poly[μ₂-4,4′-bipyridine-di-μ₂-imidazolidocadmium(II)]

The title compound, [Cd(C₁₀H₈N₂)(C₃H₄N₂)₂]_n, is a new neutral centrosymmetric three-dimensional metal–organic framework structure. The metal atoms occupy inversion centres and the bipyridine ligands also possess C_i symmetry. The metal atoms are bridged by four imidazole ligands and two bipyridine units.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.021
• wR factor = 0.055
• Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.74

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.560     0.863
            Tmin(prime) and Tmax expected:      0.740     0.863
            RR(prime) =      0.757
            Please check that your absorption correction is appropriate.
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3
            N1  -CD1 -N1  -C3    127.00  3.00   3.556   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8
            N1  -CD1 -N1  -C1    -81.00  3.00   3.556   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15
            N3  -CD1 -N3  -C4     -5.00  7.00   3.556   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20
            N3  -CD1 -N3  -C8   -179.00  7.00   3.556   1.555   1.555   1.555

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

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

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.

poly[µ₂-4,4'-bipyridine-di-µ₂-imidazolido-cadmium(II)]

Crystal data

[Cd(C10H8N2)(C3H4N2)2]	F(000) = 400
Mr = 402.73	Dx = 1.788 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2578 reflections
a = 9.2193 (13) Å	θ = 3.3–26.4°
b = 7.9209 (12) Å	µ = 1.47 mm^−1
c = 10.2436 (15) Å	T = 293 K
β = 90.034 (2)°	Needle, colourless
V = 748.04 (19) Å^3	0.20 × 0.18 × 0.10 mm
Z = 2

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	1323 independent reflections
Radiation source: fine-focus sealed tube	1150 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
φ and ω scans	θmax = 25.1°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −10→9
Tmin = 0.560, Tmax = 0.863	k = −7→9
3682 measured reflections	l = −7→12

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)] = 0.021	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.055	H-atom parameters constrained
S = 1.14	w = 1/[σ^2(Fo^2) + (0.0205P)^2 + 0.5492P] where P = (Fo^2 + 2Fc^2)/3
1323 reflections	(Δ/σ)max = 0.003
106 parameters	Δρmax = 0.26 e Å^−3
0 restraints	Δρmin = −0.67 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	0.0000	0.5000	0.01919 (11)
N1	−0.1067 (2)	0.1502 (3)	0.6719 (2)	0.0253 (5)
N2	−0.1080 (2)	0.3270 (3)	0.8446 (2)	0.0258 (5)
N3	0.2138 (2)	0.1965 (3)	0.5093 (2)	0.0273 (5)
C1	−0.2163 (3)	0.2653 (3)	0.6560 (3)	0.0294 (6)
H1	−0.2795	0.2701	0.5853	0.035*
C2	−0.2177 (3)	0.3716 (3)	0.7606 (3)	0.0297 (6)
H2	−0.2825	0.4601	0.7731	0.036*
C3	−0.0466 (3)	0.1939 (3)	0.7862 (2)	0.0242 (5)
H3	0.0317	0.1362	0.8222	0.029*
C4	0.2118 (3)	0.3364 (3)	0.5810 (3)	0.0367 (7)
H4	0.1317	0.3551	0.6342	0.044*
C5	0.3211 (3)	0.4556 (3)	0.5817 (3)	0.0337 (7)
H5	0.3139	0.5498	0.6355	0.040*
C6	0.4408 (3)	0.4353 (3)	0.5028 (3)	0.0239 (5)
C7	0.4445 (3)	0.2892 (4)	0.4279 (3)	0.0438 (8)
H7	0.5233	0.2676	0.3737	0.053*
C8	0.3306 (3)	0.1760 (4)	0.4340 (3)	0.0416 (8)
H8	0.3358	0.0795	0.3825	0.050*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02170 (16)	0.01770 (16)	0.01818 (15)	−0.00113 (10)	0.00131 (10)	0.00002 (9)
N1	0.0264 (11)	0.0272 (12)	0.0224 (11)	0.0006 (9)	0.0016 (9)	−0.0038 (9)
N2	0.0295 (12)	0.0248 (11)	0.0231 (11)	−0.0021 (9)	0.0011 (9)	−0.0033 (9)
N3	0.0264 (12)	0.0250 (12)	0.0306 (12)	−0.0056 (9)	0.0021 (10)	−0.0002 (10)
C1	0.0320 (15)	0.0296 (14)	0.0264 (14)	0.0022 (12)	−0.0053 (11)	−0.0006 (11)
C2	0.0301 (15)	0.0246 (13)	0.0342 (15)	0.0036 (11)	0.0007 (12)	0.0004 (12)
C3	0.0242 (13)	0.0258 (13)	0.0226 (12)	−0.0007 (11)	0.0015 (10)	−0.0010 (11)
C4	0.0367 (16)	0.0297 (15)	0.0436 (17)	−0.0093 (12)	0.0194 (13)	−0.0059 (13)
C5	0.0401 (16)	0.0231 (13)	0.0380 (16)	−0.0105 (12)	0.0137 (13)	−0.0073 (12)
C6	0.0202 (12)	0.0214 (12)	0.0301 (14)	−0.0014 (11)	−0.0020 (10)	0.0005 (11)
C7	0.0276 (15)	0.0427 (18)	0.061 (2)	−0.0096 (14)	0.0159 (14)	−0.0234 (16)
C8	0.0334 (16)	0.0365 (16)	0.0549 (19)	−0.0114 (13)	0.0103 (14)	−0.0233 (15)

Geometric parameters (Å, º)

Cd1—N1^i	2.342 (2)	C1—C2	1.363 (4)
Cd1—N1	2.343 (2)	C1—H1	0.9300
Cd1—N2^ii	2.324 (2)	C2—H2	0.9300
Cd1—N2^iii	2.324 (2)	C3—H3	0.9300
Cd1—N3^i	2.513 (2)	C4—C5	1.381 (4)
Cd1—N3	2.513 (2)	C4—H4	0.9300
N1—C3	1.341 (3)	C5—C6	1.377 (4)
N1—C1	1.371 (3)	C5—H5	0.9300
N2—C3	1.338 (3)	C6—C7	1.390 (4)
N2—C2	1.373 (3)	C6—C6^v	1.498 (5)
N2—Cd1^iv	2.324 (2)	C7—C8	1.382 (4)
N3—C4	1.330 (3)	C7—H7	0.9300
N3—C8	1.335 (4)	C8—H8	0.9300
N1^i—Cd1—N1	180	C2—C1—N1	108.9 (2)
N2^ii—Cd1—N2^iii	180	C2—C1—H1	125.5
N3^i—Cd1—N3	180	N1—C1—H1	125.5
N2^ii—Cd1—N1^i	87.96 (7)	C1—C2—N2	109.1 (2)
N2^iii—Cd1—N1^i	92.04 (7)	C1—C2—H2	125.5
N2^ii—Cd1—N1	92.04 (7)	N2—C2—H2	125.5
N2^iii—Cd1—N1	87.96 (7)	N2—C3—N1	114.7 (2)
N2^ii—Cd1—N3^i	90.19 (7)	N2—C3—H3	122.6
N2^iii—Cd1—N3^i	89.81 (7)	N1—C3—H3	122.6
N1^i—Cd1—N3^i	89.25 (7)	N3—C4—C5	124.2 (3)
N1—Cd1—N3^i	90.75 (7)	N3—C4—H4	117.9
N2^ii—Cd1—N3	89.81 (7)	C5—C4—H4	117.9
N2^iii—Cd1—N3	90.19 (7)	C4—C5—C6	120.2 (3)
N1^i—Cd1—N3	90.75 (7)	C4—C5—H5	119.9
N1—Cd1—N3	89.25 (7)	C6—C5—H5	119.9
C3—N1—C1	103.7 (2)	C5—C6—C7	116.2 (3)
C3—N1—Cd1	127.88 (17)	C5—C6—C6^v	121.8 (3)
C1—N1—Cd1	123.94 (17)	C7—C6—C6^v	122.0 (3)
C3—N2—C2	103.6 (2)	C8—C7—C6	119.8 (3)
C3—N2—Cd1^iv	126.09 (17)	C8—C7—H7	120.1
C2—N2—Cd1^iv	126.36 (17)	C6—C7—H7	120.1
C4—N3—C8	115.6 (2)	N3—C8—C7	124.1 (3)
C4—N3—Cd1	121.74 (18)	N3—C8—H8	117.9
C8—N3—Cd1	122.42 (17)	C7—C8—H8	117.9
N2^ii—Cd1—N1—C3	−139.6 (2)	C3—N1—C1—C2	−0.3 (3)
N2^iii—Cd1—N1—C3	40.4 (2)	Cd1—N1—C1—C2	−158.04 (18)
N1^i—Cd1—N1—C3	127 (3)	N1—C1—C2—N2	0.6 (3)
N3^i—Cd1—N1—C3	130.1 (2)	C3—N2—C2—C1	−0.6 (3)
N3—Cd1—N1—C3	−49.9 (2)	Cd1^iv—N2—C2—C1	157.83 (18)
N2^ii—Cd1—N1—C1	12.6 (2)	C2—N2—C3—N1	0.4 (3)
N2^iii—Cd1—N1—C1	−167.4 (2)	Cd1^iv—N2—C3—N1	−158.06 (17)
N1^i—Cd1—N1—C1	−81 (3)	C1—N1—C3—N2	−0.1 (3)
N3^i—Cd1—N1—C1	−77.6 (2)	Cd1—N1—C3—N2	156.45 (17)
N3—Cd1—N1—C1	102.4 (2)	C8—N3—C4—C5	−0.4 (5)
N2^ii—Cd1—N3—C4	82.1 (2)	Cd1—N3—C4—C5	−174.5 (2)
N2^iii—Cd1—N3—C4	−97.9 (2)	N3—C4—C5—C6	1.2 (5)
N1^i—Cd1—N3—C4	170.1 (2)	C4—C5—C6—C7	−1.5 (5)
N1—Cd1—N3—C4	−9.9 (2)	C4—C5—C6—C6^v	177.8 (3)
N3^i—Cd1—N3—C4	−5 (7)	C5—C6—C7—C8	1.0 (5)
N2^ii—Cd1—N3—C8	−91.6 (2)	C6^v—C6—C7—C8	−178.3 (3)
N2^iii—Cd1—N3—C8	88.4 (2)	C4—N3—C8—C7	−0.1 (5)
N1^i—Cd1—N3—C8	−3.6 (2)	Cd1—N3—C8—C7	174.0 (3)
N1—Cd1—N3—C8	176.4 (2)	C6—C7—C8—N3	−0.3 (5)
N3^i—Cd1—N3—C8	−179 (7)

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