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The title compound, [CdCl2(C5H5NO)(H2O)]n, represents a chain polymer. Cadmium centers are coordinated in a pseudo-octa­hedral fashion by four bridging chloro ligands, a pyridine N-oxide ligand and a water mol­ecule.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806001097/dn6298sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806001097/dn6298Isup2.hkl
Contains datablock I

CCDC reference: 298433

Key indicators

  • Single-crystal X-ray study
  • T = 268 K
  • Mean [sigma](C-C) = 0.017 Å
  • R factor = 0.049
  • wR factor = 0.167
  • Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found



Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.118 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.30 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 17 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.15 Ratio
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.300 0.790 Tmin(prime) and Tmax expected: 0.343 0.744 RR(prime) = 0.823 Please check that your absorption correction is appropriate. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.99 From the CIF: _reflns_number_total 1937 Count of symmetry unique reflns 1177 Completeness (_total/calc) 164.57% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 760 Fraction of Friedel pairs measured 0.646 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

catena-Poly[[aqua(pyridine N-oxide-κO)cadmium(II)]-di-µ-chloro] top
Crystal data top
[CdCl2(C5H5NO)(H2O)]F(000) = 568
Mr = 296.42Dx = 2.182 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 25 reflections
a = 6.3241 (9) Åθ = 8.3–13.9°
b = 7.415 (4) ŵ = 2.96 mm1
c = 19.243 (6) ÅT = 268 K
V = 902.4 (6) Å3Platelet, colourless
Z = 40.35 × 0.3 × 0.1 mm
Data collection top
Bruker SMART
diffractometer
1937 independent reflections
Radiation source: fine-focus sealed tube1782 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.118
ω scansθmax = 27.0°, θmin = 2.1°
Absorption correction: analytical
(PLATON; Spek, 2003)
h = 77
Tmin = 0.3, Tmax = 0.79k = 99
8540 measured reflectionsl = 2424
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.049H-atom parameters constrained
wR(F2) = 0.167 w = 1/[σ2(Fo2) + (0.0964P)2 + 3.5458P]
where P = (Fo2 + 2Fc2)/3
S = 1.12(Δ/σ)max < 0.001
1937 reflectionsΔρmax = 3.56 e Å3
100 parametersΔρmin = 1.55 e Å3
0 restraintsAbsolute structure: Flack (1983), 0000 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (15)
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*/Ueq
Cd10.99666 (9)0.06526 (8)0.74894 (3)0.0237 (2)
Cl11.0676 (3)0.3105 (3)0.84108 (10)0.0283 (4)
Cl20.8452 (3)0.3183 (3)0.67054 (10)0.0290 (4)
O11.3344 (9)0.1281 (7)0.6998 (3)0.0257 (11)
N11.3654 (11)0.0722 (9)0.6339 (3)0.0233 (14)
C51.3268 (18)0.1936 (15)0.5832 (5)0.045 (2)
H51.28040.30940.59380.054*
C11.4263 (17)0.0931 (13)0.6201 (5)0.038 (2)
H11.45330.17190.65660.046*
C41.359 (2)0.140 (2)0.5147 (5)0.060 (3)
H41.33770.22290.47890.071*
C31.421 (2)0.0332 (19)0.4994 (6)0.058 (3)
H31.44120.06830.45350.069*
C21.4512 (18)0.1532 (18)0.5522 (6)0.057 (3)
H21.48800.27230.54300.069*
O20.6539 (9)0.0081 (8)0.7888 (3)0.0309 (13)
H1A0.54650.02890.76390.037*
H1B0.65120.10400.78110.037*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0246 (4)0.0190 (4)0.0276 (4)0.00002 (15)0.0014 (2)0.00048 (15)
Cl10.0353 (10)0.0231 (7)0.0266 (8)0.0031 (8)0.0035 (8)0.0002 (8)
Cl20.0339 (10)0.0211 (7)0.0319 (9)0.0019 (8)0.0061 (7)0.0003 (7)
O10.020 (3)0.031 (3)0.026 (3)0.000 (2)0.002 (2)0.002 (2)
N10.012 (3)0.036 (3)0.022 (3)0.002 (2)0.001 (2)0.003 (2)
C50.057 (6)0.049 (5)0.029 (4)0.007 (6)0.000 (4)0.002 (4)
C10.032 (5)0.042 (5)0.041 (5)0.015 (4)0.004 (4)0.004 (4)
C40.067 (7)0.097 (10)0.014 (4)0.006 (7)0.006 (4)0.007 (5)
C30.045 (6)0.088 (8)0.040 (6)0.003 (6)0.003 (5)0.017 (6)
C20.033 (6)0.074 (7)0.064 (7)0.003 (5)0.008 (5)0.025 (6)
O20.018 (3)0.031 (3)0.044 (4)0.008 (2)0.001 (3)0.000 (2)
Geometric parameters (Å, º) top
Cd1—O22.339 (6)C5—C41.391 (13)
Cd1—O12.382 (6)C5—H50.9300
Cd1—Cl12.579 (2)C1—C21.390 (14)
Cd1—Cl22.591 (2)C1—H10.9300
Cd1—Cl1i2.595 (2)C4—C31.378 (19)
Cd1—Cl2i2.599 (2)C4—H40.9300
Cl1—Cd1ii2.595 (2)C3—C21.365 (19)
Cl2—Cd1ii2.599 (2)C3—H30.9300
O1—N11.349 (9)C2—H20.9300
N1—C11.312 (11)O2—H1A0.85
N1—C51.349 (12)O2—H1B0.85
O2—Cd1—O1175.6 (2)C5—N1—O1116.6 (7)
O2—Cd1—Cl193.64 (16)N1—C5—C4118.0 (11)
O1—Cd1—Cl188.80 (14)N1—C5—H5121.0
O2—Cd1—Cl288.84 (16)C4—C5—H5121.0
O1—Cd1—Cl287.63 (15)N1—C1—C2121.5 (10)
Cl1—Cd1—Cl287.36 (8)N1—C1—H1119.2
O2—Cd1—Cl1i86.67 (16)C2—C1—H1119.2
O1—Cd1—Cl1i91.02 (14)C3—C4—C5120.6 (11)
Cl1—Cd1—Cl1i178.00 (6)C3—C4—H4119.7
Cl2—Cd1—Cl1i94.62 (7)C5—C4—H4119.7
O2—Cd1—Cl2i91.90 (16)C2—C3—C4119.4 (10)
O1—Cd1—Cl2i91.69 (15)C2—C3—H3120.3
Cl1—Cd1—Cl2i91.15 (7)C4—C3—H3120.3
Cl2—Cd1—Cl2i178.37 (6)C3—C2—C1118.4 (11)
Cl1i—Cd1—Cl2i86.87 (8)C3—C2—H2120.8
Cd1—Cl1—Cd1ii91.56 (7)C1—C2—H2120.8
Cd1—Cl2—Cd1ii91.19 (7)Cd1—O2—H1A121.7
N1—O1—Cd1116.3 (5)Cd1—O2—H1B98.0
C1—N1—C5122.1 (8)H1A—O2—H1B93.6
C1—N1—O1121.3 (7)
Symmetry codes: (i) x+2, y1/2, z+3/2; (ii) x+2, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H1A···O1iii0.851.972.794 (8)167
O2—H1B···O1i0.852.022.827 (8)159
Symmetry codes: (i) x+2, y1/2, z+3/2; (iii) x1, y, z.
 

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