Poly[[bis­(p-toluene­sulfonato-κO)cadmium(II)]bis­(μ₂-1,3-di-4-pyridylpropane-κ²N:N′)]

The Cd atom in the title polymeric structure, [Cd(C₇H₇O₃S)₂(C₁₃H₁₄N₂)₂]_n, exists in a slightly distorted trans-N₂O₄Cd octa­hedral geometry; the Cd atom lies on a special position of 2 site symmetry. The p-toluene­sulfonate ligand coordinates in a monodentate mode to the Cd atom, and the 1,3-di-4-pyridylpropane ligand links adjacent Cd atoms into a layer structure.

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.034
• wR factor = 0.097
• Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.52 Ratio

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         S1

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT213_ALERT_2_C Atom O3      has ADP max/min Ratio .............       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.63 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cd1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C40 H42 Cd1 N4 O6 S2
            Atom count from _chemical_formula_moiety:C2600 H2800 Cd200 N400 O600

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[bis(p-toluenesulfonato-κO)cadmium(II)]bis(µ₂– 1,3-di-4-pyridylpropane-κ²N:N')]

Crystal data

[Cd(C7H7O3S)2(C13H14N2)2]	F(000) = 1752
Mr = 851.30	Dx = 1.466 Mg m^−3
Orthorhombic, Pnna	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2bc	Cell parameters from 7107 reflections
a = 24.101 (2) Å	θ = 2.4–25.8°
b = 17.286 (1) Å	µ = 0.73 mm^−1
c = 9.2556 (6) Å	T = 291 K
V = 3856.0 (5) Å^3	Block, colourless
Z = 4	0.31 × 0.22 × 0.16 mm

Data collection

Bruker APEXII area-detector diffractometer	4435 independent reflections
Radiation source: fine-focus sealed tube	3453 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
φ and ω scans	θmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −31→31
Tmin = 0.790, Tmax = 0.892	k = −21→22
28015 measured reflections	l = −12→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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.097	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0459P)^2 + 3.6136P] where P = (Fo^2 + 2Fc^2)/3
4435 reflections	(Δ/σ)max = 0.001
241 parameters	Δρmax = 0.98 e Å^−3
0 restraints	Δρmin = −0.75 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.40588 (1)	0.7500	0.7500	0.0269 (1)
S1	0.38945 (4)	0.62451 (5)	1.06925 (8)	0.0545 (2)
O1	0.4061 (1)	0.6596 (1)	0.9354 (3)	0.058 (1)
O2	0.3334 (2)	0.6535 (2)	1.1083 (4)	0.099 (1)
O3	0.4284 (2)	0.6281 (2)	1.1782 (5)	0.152 (2)
N1	0.3339 (1)	0.6790 (1)	0.6425 (2)	0.035 (1)
N2	−0.0234 (1)	0.6802 (1)	0.3631 (2)	0.032 (1)
C1	0.3800 (1)	0.5249 (2)	1.0308 (3)	0.039 (1)
C2	0.4217 (1)	0.4813 (2)	0.9677 (3)	0.050 (1)
C3	0.4152 (2)	0.4021 (2)	0.9516 (4)	0.063 (1)
C4	0.3673 (2)	0.3654 (2)	0.9958 (4)	0.072 (1)
C5	0.3256 (2)	0.4094 (2)	1.0543 (5)	0.070 (1)
C6	0.3315 (1)	0.4886 (2)	1.0724 (4)	0.054 (1)
C7	0.3609 (3)	0.2787 (3)	0.9809 (7)	0.140 (3)
C8	0.2957 (1)	0.6500 (2)	0.7328 (3)	0.039 (1)
C9	0.2472 (1)	0.6153 (2)	0.6861 (3)	0.038 (1)
C10	0.2360 (1)	0.6096 (2)	0.5397 (3)	0.031 (1)
C11	0.2759 (1)	0.6388 (2)	0.4465 (3)	0.038 (1)
C12	0.3235 (1)	0.6727 (2)	0.5004 (3)	0.038 (1)
C13	0.1830 (1)	0.5738 (2)	0.4834 (3)	0.035 (1)
C14	0.1434 (1)	0.5447 (2)	0.5972 (3)	0.036 (1)
C15	0.0898 (1)	0.5101 (2)	0.5362 (3)	0.039 (1)
C16	0.0511 (1)	0.5707 (2)	0.4757 (3)	0.031 (1)
C17	0.0468 (1)	0.5843 (2)	0.3280 (3)	0.039 (1)
C18	0.0098 (1)	0.6383 (2)	0.2775 (3)	0.038 (1)
C19	−0.0185 (1)	0.6688 (2)	0.5059 (3)	0.035 (1)
C20	0.0174 (1)	0.6152 (2)	0.5646 (3)	0.0376 (1)
H2	0.4541	0.5052	0.9362	0.060*
H3	0.4436	0.3732	0.9103	0.075*
H5	0.2927	0.3856	1.0824	0.084*
H6	0.3028	0.5173	1.1126	0.065*
H7a	0.3239	0.2668	0.9501	0.210*
H7b	0.3680	0.2544	1.0724	0.210*
H7c	0.3869	0.2597	0.9107	0.210*
H8	0.3021	0.6534	0.8316	0.047*
H9	0.2221	0.5958	0.7531	0.046*
H11	0.2706	0.6355	0.3472	0.045*
H12	0.3495	0.6919	0.4354	0.045*
H13a	0.1639	0.6120	0.4249	0.042*
H13b	0.1927	0.5310	0.4207	0.042*
H14a	0.1339	0.5872	0.6609	0.043*
H14b	0.1621	0.5057	0.6546	0.043*
H15a	0.0991	0.4735	0.4605	0.046*
H15b	0.0709	0.4819	0.6123	0.046*
H17	0.0689	0.5569	0.2636	0.047*
H18	0.0077	0.6462	0.1783	0.046*
H19	−0.0403	0.6983	0.5679	0.042*
H20	0.0190	0.6088	0.6643	0.045*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0198 (1)	0.0276 (1)	0.0334 (2)	0.000	0.000	−0.00170 (1)
S1	0.0863 (6)	0.0411 (4)	0.0360 (4)	−0.0094 (4)	−0.0087 (4)	0.0077 (3)
O1	0.062 (1)	0.051 (1)	0.060 (1)	−0.006 (1)	0.007 (1)	0.024 (1)
O2	0.128 (3)	0.058 (2)	0.110 (2)	0.011 (2)	0.071 (2)	−0.001 (2)
O3	0.256 (5)	0.071 (2)	0.129 (3)	−0.045 (3)	−0.142 (4)	0.020 (2)
N1	0.027 (1)	0.036 (1)	0.040 (1)	−0.005 (1)	0.000 (1)	−0.004 (1)
N2	0.026 (1)	0.037 (1)	0.034 (1)	0.004 (1)	0.001 (1)	0.002 (1)
C1	0.047 (2)	0.041 (2)	0.030 (1)	−0.001 (1)	−0.004 (1)	0.008 (1)
C2	0.052 (2)	0.063 (2)	0.034 (2)	0.001 (2)	0.000 (1)	0.005 (1)
C3	0.092 (3)	0.059 (2)	0.037 (2)	0.025 (2)	−0.008 (2)	−0.004 (2)
C4	0.115 (4)	0.045 (2)	0.056 (2)	−0.005 (2)	−0.018 (2)	0.002 (2)
C5	0.072 (2)	0.062 (2)	0.077 (3)	−0.025 (2)	−0.010 (2)	0.014 (2)
C6	0.048 (2)	0.057 (2)	0.057 (2)	−0.002 (2)	0.003 (2)	0.008 (2)
C7	0.242 (8)	0.046 (3)	0.131 (5)	−0.013 (4)	−0.034 (5)	−0.007 (3)
C8	0.032 (1)	0.050 (2)	0.035 (1)	−0.008 (1)	−0.003 (1)	0.000 (1)
C9	0.031 (1)	0.050 (2)	0.035 (1)	−0.009 (1)	0.000 (1)	0.002 (1)
C10	0.025 (1)	0.030 (1)	0.039 (1)	0.000 (1)	−0.002 (1)	−0.002 (1)
C11	0.037 (1)	0.044 (2)	0.032 (1)	−0.004 (1)	0.000 (1)	−0.003 (1)
C12	0.032 (1)	0.042 (2)	0.039 (1)	−0.006 (1)	0.006 (1)	−0.005 (1)
C13	0.028 (1)	0.037 (2)	0.040 (1)	−0.004 (1)	−0.006 (1)	−0.002 (1)
C14	0.025 (1)	0.038 (2)	0.045 (2)	−0.002 (1)	−0.009 (1)	0.008 (1)
C15	0.027 (1)	0.035 (1)	0.054 (2)	−0.004 (1)	−0.009 (1)	0.008 (1)
C16	0.020 (1)	0.033 (1)	0.040 (1)	−0.003 (1)	−0.005 (1)	0.004 (1)
C17	0.032 (1)	0.050 (2)	0.037 (1)	0.012 (1)	0.001 (1)	−0.006 (1)
C18	0.035 (1)	0.051 (2)	0.028 (1)	0.010 (1)	0.002 (1)	0.002 (1)
C19	0.030 (1)	0.045 (2)	0.031 (1)	0.005 (1)	0.002 (1)	−0.005 (1)
C20	0.034 (1)	0.051 (2)	0.028 (1)	0.000 (1)	−0.004 (1)	0.002 (1)

Geometric parameters (Å, º)

Cd1—O1	2.321 (2)	C14—C15	1.531 (3)
Cd1—O1^i	2.321 (2)	C15—C16	1.511 (4)
Cd1—N1	2.347 (2)	C16—C20	1.388 (4)
Cd1—N1^i	2.347 (2)	C16—C17	1.391 (4)
Cd1—N2^ii	2.337 (2)	C17—C18	1.372 (4)
Cd1—N2^iii	2.337 (2)	C19—C20	1.380 (4)
S1—O3	1.380 (3)	C2—H2	0.93
S1—O1	1.436 (2)	C3—H3	0.93
S1—O2	1.485 (3)	C5—H5	0.93
S1—C1	1.773 (3)	C6—H6	0.93
N1—C8	1.341 (3)	C7—H7a	0.96
N1—C12	1.343 (3)	C7—H7b	0.96
N2—C19	1.341 (3)	C7—H7C	0.96
N2—C18	1.338 (3)	C8—H8	0.93
C1—C6	1.380 (4)	C9—H9	0.93
C1—C2	1.387 (4)	C11—H11	0.93
C2—C3	1.386 (5)	C12—H12	0.93
C3—C4	1.378 (6)	C13—H13a	0.97
C4—C5	1.372 (6)	C13—H13b	0.97
C4—C7	1.514 (6)	C14—H14a	0.97
C5—C6	1.387 (5)	C14—H14b	0.97
C8—C9	1.382 (4)	C15—H15a	0.97
C9—C10	1.386 (4)	C15—H15b	0.97
C10—C11	1.387 (4)	C17—H17	0.93
C10—C13	1.511 (3)	C18—H18	0.93
C11—C12	1.382 (4)	C19—H19	0.93
C13—C14	1.508 (4)	C20—H20	0.93
O1—Cd1—O1^i	179.7 (1)	C17—C16—C15	121.8 (2)
O1—Cd1—N1	87.9 (1)	C18—C17—C16	119.9 (2)
O1—Cd1—N1^i	92.3 (1)	N2—C18—C17	123.7 (2)
O1—Cd1—N2^ii	89.0 (1)	N2—C19—C20	122.7 (2)
O1—Cd1—N2^iii	90.9 (1)	C19—C20—C16	120.4 (2)
O1^i—Cd1—N1	92.3 (1)	C1—C2—H2	120.0
O1^i—Cd1—N1^i	87.9 (1)	C3—C2—H2	120.0
O1^i—Cd1—N2^ii	90.9 (1)	C4—C3—H3	119.4
O1^i—Cd1—N2^iii	89.0 (1)	C2—C3—H3	119.4
N1—Cd1—N1^i	84.7 (1)	C4—C5—H5	119.4
N1—Cd1—N2^ii	94.6 (1)	C6—C5—H5	119.4
N1—Cd1—N2^iii	178.5 (1)	C1—C6—H6	119.9
N1^i—Cd1—N2^ii	178.5 (1)	C5—C6—H6	119.9
N1^i—Cd1—N2^iii	94.6 (1)	C4—C7—H7a	109.5
N2^ii—Cd1—N2^iii	86.3 (1)	C4—C7—H7b	109.5
O3—S1—O1	114.9 (3)	H7a—C7—H7b	109.5
O3—S1—O2	115.2 (3)	C4—C7—H7C	109.5
O1—S1—O2	108.8 (2)	H7a—C7—H7C	109.5
O3—S1—C1	106.2 (2)	H7b—C7—H7C	109.5
O1—S1—C1	105.8 (1)	N1—C8—H8	118.4
O2—S1—C1	105.0 (2)	C9—C8—H8	118.4
S1—O1—Cd1	157.1 (2)	C8—C9—H9	119.9
C8—N1—C12	116.9 (2)	C10—C9—H9	119.9
C8—N1—Cd1	116.0 (2)	C12—C11—H11	119.8
C12—N1—Cd1	126.5 (2)	C10—C11—H11	119.8
C19—N2—C18	116.9 (2)	N1—C12—H12	118.6
C19—N2—Cd1^iv	125.5 (2)	C11—C12—H12	118.6
C18—N2—Cd1^iv	116.8 (2)	C14—C13—H13a	108.4
C6—C1—C2	118.9 (3)	C10—C13—H13a	108.4
C6—C1—S1	119.7 (2)	C14—C13—H13b	108.4
C2—C1—S1	121.3 (2)	C10—C13—H13b	108.4
C1—C2—C3	120.0 (3)	H13a—C13—H13b	107.5
C4—C3—C2	121.2 (4)	C13—C14—H14a	108.7
C5—C4—C3	118.4 (4)	C15—C14—H14a	108.7
C5—C4—C7	120.7 (5)	C13—C14—H14b	108.7
C3—C4—C7	120.9 (5)	C15—C14—H14b	108.7
C4—C5—C6	121.3 (4)	H14a—C14—H14b	107.6
C1—C6—C5	120.2 (3)	C16—C15—H15a	109.1
N1—C8—C9	123.2 (2)	C14—C15—H15a	109.1
C8—C9—C10	120.1 (2)	C16—C15—H15b	109.1
C9—C10—C11	116.5 (2)	C14—C15—H15b	109.1
C9—C10—C13	122.1 (2)	H15a—C15—H15b	107.8
C11—C10—C13	121.4 (2)	C18—C17—H17	120.1
C12—C11—C10	120.4 (2)	C16—C17—H17	120.1
N1—C12—C11	122.8 (2)	N2—C18—H18	118.2
C14—C13—C10	115.5 (2)	C17—C18—H18	118.2
C13—C14—C15	114.0 (2)	N2—C19—H19	118.6
C16—C15—C14	112.7 (2)	C20—C19—H19	118.6
C20—C16—C17	116.5 (2)	C19—C20—H20	119.8
C20—C16—C15	121.7 (2)	C16—C20—H20	119.8
O3—S1—O1—Cd1	−110.5 (4)	S1—C1—C6—C5	−174.3 (3)
O2—S1—O1—Cd1	20.3 (5)	C4—C5—C6—C1	0.3 (6)
C1—S1—O1—Cd1	132.6 (4)	C12—N1—C8—C9	−0.4 (4)
N2^iii—Cd1—O1—S1	93.3 (4)	Cd1—N1—C8—C9	171.7 (2)
N2^ii—Cd1—O1—S1	179.5 (4)	N1—C8—C9—C10	−0.5 (5)
N1—Cd1—O1—S1	−85.9 (4)	C8—C9—C10—C11	1.2 (4)
N1^i—Cd1—O1—S1	−1.3 (4)	C8—C9—C10—C13	−178.6 (3)
O1—Cd1—N1—C8	39.3 (2)	C9—C10—C11—C12	−1.1 (4)
O1^i—Cd1—N1—C8	−140.9 (2)	C13—C10—C11—C12	178.7 (3)
N2^ii—Cd1—N1—C8	128.1 (2)	C8—N1—C12—C11	0.6 (4)
N1^i—Cd1—N1—C8	−53.2 (2)	Cd1—N1—C12—C11	−170.6 (2)
O1—Cd1—N1—C12	−149.4 (2)	C10—C11—C12—N1	0.2 (4)
O1^i—Cd1—N1—C12	30.4 (2)	C9—C10—C13—C14	−0.1 (4)
N2^ii—Cd1—N1—C12	−60.7 (2)	C11—C10—C13—C14	−179.9 (3)
N1^i—Cd1—N1—C12	118.0 (3)	C10—C13—C14—C15	179.0 (2)
O3—S1—C1—C6	107.8 (4)	C13—C14—C15—C16	−72.3 (3)
O1—S1—C1—C6	−129.7 (2)	C14—C15—C16—C20	−79.4 (3)
O2—S1—C1—C6	−14.7 (3)	C14—C15—C16—C17	101.4 (3)
O3—S1—C1—C2	−68.1 (4)	C20—C16—C17—C18	−1.3 (4)
O1—S1—C1—C2	54.5 (3)	C15—C16—C17—C18	177.9 (3)
O2—S1—C1—C2	169.5 (3)	C19—N2—C18—C17	1.5 (4)
C6—C1—C2—C3	−2.1 (4)	Cd1^iv—N2—C18—C17	−168.4 (2)
S1—C1—C2—C3	173.8 (2)	C16—C17—C18—N2	0.1 (5)
C1—C2—C3—C4	0.8 (5)	C18—N2—C19—C20	−2.0 (4)
C2—C3—C4—C5	1.1 (5)	Cd1^iv—N2—C19—C20	167.0 (2)
C2—C3—C4—C7	−178.7 (4)	N2—C19—C20—C16	0.9 (4)
C3—C4—C5—C6	−1.6 (6)	C17—C16—C20—C19	0.8 (4)
C7—C4—C5—C6	178.2 (4)	C15—C16—C20—C19	−178.4 (2)
C2—C1—C6—C5	1.6 (5)

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