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The title compound, [Cd(C4H10O2PS2)2(C10H8N2)]n, contains linear chains linked through the bipyridine groups. The Cd atom, lying on a center of symmetry, exhibits a slightly distorted octahedral coordination environment, consisting of four S atoms of the chelating diethyl di­thio­phosphate ligands and two N atoms of the bridging 4,4′-bi­pyridine ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804029721/br6169sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804029721/br6169Isup2.hkl
Contains datablock I

CCDC reference: 258702

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • H-atom completeness 86%
  • R factor = 0.051
  • wR factor = 0.135
  • Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.69 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.80 PLAT213_ALERT_2_C Atom O2 has ADP max/min Ratio ............. 3.10 prolat PLAT213_ALERT_2_C Atom C11A has ADP max/min Ratio ............. 3.60 prolat PLAT213_ALERT_2_C Atom C12A has ADP max/min Ratio ............. 3.20 prolat PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C11A PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.85 PLAT301_ALERT_3_C Main Residue Disorder ......................... 11.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 33.00 Deg. C12A -C13 -C12 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 31.50 Deg. C11A -N1 -C11 1.555 1.555 1.555
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H28 Cd1 N2 O4 P2 S4 Atom count from the _atom_site data: C18 H24 Cd1 N2 O4 P2 S4 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 1 From the CIF: _chemical_formula_sum C18 H28 Cd N2 O4 P2 S4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 18.00 18.00 0.00 H 28.00 24.00 4.00 Cd 1.00 1.00 0.00 N 2.00 2.00 0.00 O 4.00 4.00 0.00 P 2.00 2.00 0.00 S 4.00 4.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

catena-Poly[[bis(O,O'-diethyl dithiophosphato-κ2S,S')cadmium(II)]-µ- 4,4'-bipyridine-N:N'] top
Crystal data top
[Cd(C4H10O2PS2)2(C10H8N2)]Z = 1
Mr = 639.00F(000) = 324
Triclinic, P1Dx = 1.619 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.819 (6) ÅCell parameters from 2089 reflections
b = 8.852 (5) Åθ = 2.1–27.5°
c = 10.404 (6) ŵ = 1.30 mm1
α = 98.71 (3)°T = 293 K
β = 103.96 (4)°Block, colorless
γ = 118.818 (16)°0.30 × 0.15 × 0.08 mm
V = 655.5 (7) Å3
Data collection top
Mercury70 (2x2 bin mode)
diffractometer
2975 independent reflections
Radiation source: fine-focus sealed tube2687 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Detector resolution: 14.6306 pixels mm-1θmax = 27.5°, θmin = 2.1°
CCD–profile–fitting scansh = 911
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2000)
k = 1110
Tmin = 0.791, Tmax = 0.901l = 1312
5084 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.135H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0768P)2 + 2.5033P]
where P = (Fo2 + 2Fc2)/3
2975 reflections(Δ/σ)max < 0.001
161 parametersΔρmax = 2.37 e Å3
0 restraintsΔρmin = 0.85 e Å3
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.50000.50000.50000.02289 (16)
S10.27271 (18)0.52579 (18)0.35980 (12)0.0348 (3)
S20.65652 (16)0.15207 (16)0.34613 (12)0.0313 (3)
O10.3372 (6)0.1586 (7)0.2966 (5)0.0541 (11)
O20.5137 (6)0.2105 (7)0.1143 (4)0.0573 (13)
C10.2486 (11)0.1610 (12)0.4308 (8)0.066 (2)
H1A0.33810.11030.47550.079*
H1B0.15250.28490.48870.079*
C20.1640 (13)0.0487 (14)0.4131 (12)0.087 (3)
H2A0.10280.04860.50290.131*
H2B0.07550.10010.36890.131*
H2C0.26020.07380.35620.131*
C30.6890 (10)0.0658 (10)0.0144 (6)0.0615 (19)
H3A0.75400.01950.05960.074*
H3B0.66970.00210.05800.074*
C40.8040 (15)0.130 (2)0.0493 (11)0.118 (4)
H4A0.92080.02840.11560.177*
H4B0.74150.21250.09600.177*
H4C0.82540.19150.02180.177*
C110.355 (3)0.457 (4)0.8119 (17)0.037 (5)0.53 (6)
C120.244 (2)0.461 (3)0.9329 (14)0.032 (4)0.53 (6)
C11A0.364 (3)0.379 (5)0.767 (4)0.067 (13)0.47 (6)
C12A0.247 (2)0.379 (5)0.885 (4)0.061 (12)0.47 (6)
C130.0657 (7)0.4935 (7)0.9359 (5)0.0348 (11)
C140.0001 (9)0.5655 (11)0.8376 (6)0.0539 (17)
H14A0.12540.62320.85090.065*
C150.1267 (9)0.5493 (11)0.7185 (6)0.0567 (19)
H15A0.08280.59230.65070.068*
P10.44795 (17)0.25775 (18)0.27804 (11)0.0298 (3)
N10.3062 (6)0.4767 (5)0.6948 (4)0.0309 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0273 (2)0.0354 (3)0.0118 (2)0.0233 (2)0.00283 (16)0.00639 (16)
S10.0391 (7)0.0438 (7)0.0227 (5)0.0213 (6)0.0156 (5)0.0101 (5)
S20.0315 (6)0.0326 (6)0.0263 (6)0.0195 (5)0.0040 (4)0.0031 (4)
O10.055 (3)0.077 (3)0.055 (3)0.054 (2)0.018 (2)0.021 (2)
O20.040 (2)0.101 (4)0.0141 (16)0.039 (2)0.0004 (15)0.0074 (19)
C10.076 (5)0.099 (6)0.058 (4)0.071 (5)0.021 (4)0.032 (4)
C20.100 (6)0.113 (7)0.136 (8)0.097 (6)0.070 (6)0.075 (6)
C30.056 (4)0.071 (4)0.023 (3)0.027 (3)0.008 (3)0.012 (3)
C40.094 (7)0.207 (13)0.073 (6)0.104 (9)0.006 (5)0.052 (7)
C110.031 (7)0.062 (12)0.025 (6)0.028 (8)0.008 (5)0.020 (7)
C120.036 (5)0.052 (10)0.020 (5)0.031 (6)0.010 (4)0.017 (6)
C11A0.023 (7)0.054 (15)0.068 (18)0.013 (8)0.016 (9)0.049 (14)
C12A0.030 (7)0.065 (17)0.064 (17)0.012 (8)0.004 (7)0.050 (16)
C130.037 (3)0.039 (3)0.028 (2)0.026 (2)0.002 (2)0.012 (2)
C140.049 (3)0.111 (6)0.030 (3)0.063 (4)0.014 (2)0.026 (3)
C150.055 (4)0.128 (6)0.025 (3)0.071 (4)0.020 (2)0.034 (3)
P10.0331 (6)0.0441 (7)0.0150 (5)0.0283 (6)0.0020 (4)0.0011 (5)
N10.035 (2)0.033 (2)0.0202 (18)0.0210 (18)0.0017 (15)0.0082 (15)
Geometric parameters (Å, º) top
Cd1—N1i2.422 (4)C3—C41.462 (12)
Cd1—N12.422 (4)C3—H3A0.9700
Cd1—S1i2.696 (2)C3—H3B0.9700
Cd1—S12.696 (2)C4—H4A0.9600
Cd1—S22.701 (2)C4—H4B0.9600
Cd1—S2i2.701 (2)C4—H4C0.9600
P1—S11.990 (2)C11—C121.382 (18)
P1—S21.983 (2)C11—N11.393 (15)
O1—C11.417 (8)C12—C131.444 (12)
O1—P11.596 (4)C11A—N11.24 (2)
O2—C31.422 (7)C11A—C12A1.39 (2)
O2—P11.578 (4)C12A—C131.318 (15)
C1—C21.518 (10)C13—C141.384 (8)
C1—H1A0.9700C13—C13ii1.488 (8)
C1—H1B0.9700C14—C151.388 (7)
C2—H2A0.9600C14—H14A0.9300
C2—H2B0.9600C15—N11.327 (7)
C2—H2C0.9600C15—H15A0.9300
N1i—Cd1—N1180.000 (1)H3A—C3—H3B107.9
N1i—Cd1—S1i90.52 (12)C3—C4—H4A109.5
N1—Cd1—S1i89.48 (12)C3—C4—H4B109.5
N1i—Cd1—S189.48 (12)H4A—C4—H4B109.5
N1—Cd1—S190.52 (12)C3—C4—H4C109.5
S1i—Cd1—S1180.0H4A—C4—H4C109.5
N1i—Cd1—S287.03 (11)H4B—C4—H4C109.5
N1—Cd1—S292.97 (11)C12—C11—N1123.8 (12)
S1i—Cd1—S2103.14 (5)C11—C12—C13116.3 (10)
S1—Cd1—S276.86 (5)N1—C11A—C12A123.6 (16)
N1i—Cd1—S2i92.97 (11)C13—C12A—C11A122.9 (13)
N1—Cd1—S2i87.03 (11)C12A—C13—C14112.1 (13)
S1i—Cd1—S2i76.86 (5)C12A—C13—C1233.0 (18)
S1—Cd1—S2i103.14 (5)C14—C13—C12117.5 (6)
S2—Cd1—S2i180.000 (1)C12A—C13—C13ii125.7 (9)
P1—S1—Cd183.97 (7)C14—C13—C13ii119.7 (6)
P1—S2—Cd183.97 (6)C12—C13—C13ii120.0 (7)
C1—O1—P1120.7 (4)C13—C14—C15118.2 (6)
C3—O2—P1127.1 (5)C13—C14—H14A120.9
O1—C1—C2108.1 (7)C15—C14—H14A120.9
O1—C1—H1A110.1N1—C15—C14124.6 (5)
C2—C1—H1A110.1N1—C15—H15A117.7
O1—C1—H1B110.1C14—C15—H15A117.7
C2—C1—H1B110.1O2—P1—O198.3 (2)
H1A—C1—H1B108.4O2—P1—S2113.27 (18)
C1—C2—H2A109.5O1—P1—S2111.0 (2)
C1—C2—H2B109.5O2—P1—S1107.5 (2)
H2A—C2—H2B109.5O1—P1—S1110.3 (2)
C1—C2—H2C109.5S1—P1—S2115.20 (8)
H2A—C2—H2C109.5C11A—N1—C15113.4 (14)
H2B—C2—H2C109.5C11A—N1—C1131.5 (19)
O2—C3—C4112.2 (8)C15—N1—C11114.7 (9)
O2—C3—H3A109.2C11A—N1—Cd1125.2 (10)
C4—C3—H3A109.2C15—N1—Cd1120.6 (3)
O2—C3—H3B109.2C11—N1—Cd1119.7 (6)
C4—C3—H3B109.2
Symmetry codes: (i) x1, y+1, z+1; (ii) x, y+1, z+2.
 

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