catena-Poly[[aqua­(pyridine N-oxide-κO)cadmium(II)]-di-μ-chloro]

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.

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

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Computing details

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]

Crystal data

[CdCl2(C5H5NO)(H2O)]	F(000) = 568
Mr = 296.42	Dx = 2.182 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 25 reflections
a = 6.3241 (9) Å	θ = 8.3–13.9°
b = 7.415 (4) Å	µ = 2.96 mm^−1
c = 19.243 (6) Å	T = 268 K
V = 902.4 (6) Å^3	Platelet, colourless
Z = 4	0.35 × 0.3 × 0.1 mm

Data collection

Bruker SMART diffractometer	1937 independent reflections
Radiation source: fine-focus sealed tube	1782 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.118
ω scans	θmax = 27.0°, θmin = 2.1°
Absorption correction: analytical (PLATON; Spek, 2003)	h = −7→7
Tmin = 0.3, Tmax = 0.79	k = −9→9
8540 measured reflections	l = −24→24

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)] = 0.049	H-atom parameters constrained
wR(F^2) = 0.167	w = 1/[σ^2(Fo^2) + (0.0964P)^2 + 3.5458P] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max < 0.001
1937 reflections	Δρmax = 3.56 e Å^−3
100 parameters	Δρmin = −1.55 e Å^−3
0 restraints	Absolute structure: Flack (1983), 0000 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.01 (15)

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	0.99666 (9)	0.06526 (8)	0.74894 (3)	0.0237 (2)
Cl1	1.0676 (3)	0.3105 (3)	0.84108 (10)	0.0283 (4)
Cl2	0.8452 (3)	0.3183 (3)	0.67054 (10)	0.0290 (4)
O1	1.3344 (9)	0.1281 (7)	0.6998 (3)	0.0257 (11)
N1	1.3654 (11)	0.0722 (9)	0.6339 (3)	0.0233 (14)
C5	1.3268 (18)	0.1936 (15)	0.5832 (5)	0.045 (2)
H5	1.2804	0.3094	0.5938	0.054*
C1	1.4263 (17)	−0.0931 (13)	0.6201 (5)	0.038 (2)
H1	1.4533	−0.1719	0.6566	0.046*
C4	1.359 (2)	0.140 (2)	0.5147 (5)	0.060 (3)
H4	1.3377	0.2229	0.4789	0.071*
C3	1.421 (2)	−0.0332 (19)	0.4994 (6)	0.058 (3)
H3	1.4412	−0.0683	0.4535	0.069*
C2	1.4512 (18)	−0.1532 (18)	0.5522 (6)	0.057 (3)
H2	1.4880	−0.2723	0.5430	0.069*
O2	0.6539 (9)	0.0081 (8)	0.7888 (3)	0.0309 (13)
H1A	0.5465	0.0289	0.7639	0.037*
H1B	0.6512	−0.1040	0.7811	0.037*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0246 (4)	0.0190 (4)	0.0276 (4)	−0.00002 (15)	0.0014 (2)	0.00048 (15)
Cl1	0.0353 (10)	0.0231 (7)	0.0266 (8)	0.0031 (8)	−0.0035 (8)	−0.0002 (8)
Cl2	0.0339 (10)	0.0211 (7)	0.0319 (9)	0.0019 (8)	−0.0061 (7)	−0.0003 (7)
O1	0.020 (3)	0.031 (3)	0.026 (3)	0.000 (2)	0.002 (2)	−0.002 (2)
N1	0.012 (3)	0.036 (3)	0.022 (3)	−0.002 (2)	0.001 (2)	0.003 (2)
C5	0.057 (6)	0.049 (5)	0.029 (4)	−0.007 (6)	0.000 (4)	−0.002 (4)
C1	0.032 (5)	0.042 (5)	0.041 (5)	0.015 (4)	0.004 (4)	−0.004 (4)
C4	0.067 (7)	0.097 (10)	0.014 (4)	0.006 (7)	0.006 (4)	0.007 (5)
C3	0.045 (6)	0.088 (8)	0.040 (6)	0.003 (6)	−0.003 (5)	−0.017 (6)
C2	0.033 (6)	0.074 (7)	0.064 (7)	0.003 (5)	0.008 (5)	−0.025 (6)
O2	0.018 (3)	0.031 (3)	0.044 (4)	−0.008 (2)	0.001 (3)	0.000 (2)

Geometric parameters (Å, º)

Cd1—O2	2.339 (6)	C5—C4	1.391 (13)
Cd1—O1	2.382 (6)	C5—H5	0.9300
Cd1—Cl1	2.579 (2)	C1—C2	1.390 (14)
Cd1—Cl2	2.591 (2)	C1—H1	0.9300
Cd1—Cl1^i	2.595 (2)	C4—C3	1.378 (19)
Cd1—Cl2^i	2.599 (2)	C4—H4	0.9300
Cl1—Cd1^ii	2.595 (2)	C3—C2	1.365 (19)
Cl2—Cd1^ii	2.599 (2)	C3—H3	0.9300
O1—N1	1.349 (9)	C2—H2	0.9300
N1—C1	1.312 (11)	O2—H1A	0.85
N1—C5	1.349 (12)	O2—H1B	0.85
O2—Cd1—O1	175.6 (2)	C5—N1—O1	116.6 (7)
O2—Cd1—Cl1	93.64 (16)	N1—C5—C4	118.0 (11)
O1—Cd1—Cl1	88.80 (14)	N1—C5—H5	121.0
O2—Cd1—Cl2	88.84 (16)	C4—C5—H5	121.0
O1—Cd1—Cl2	87.63 (15)	N1—C1—C2	121.5 (10)
Cl1—Cd1—Cl2	87.36 (8)	N1—C1—H1	119.2
O2—Cd1—Cl1^i	86.67 (16)	C2—C1—H1	119.2
O1—Cd1—Cl1^i	91.02 (14)	C3—C4—C5	120.6 (11)
Cl1—Cd1—Cl1^i	178.00 (6)	C3—C4—H4	119.7
Cl2—Cd1—Cl1^i	94.62 (7)	C5—C4—H4	119.7
O2—Cd1—Cl2^i	91.90 (16)	C2—C3—C4	119.4 (10)
O1—Cd1—Cl2^i	91.69 (15)	C2—C3—H3	120.3
Cl1—Cd1—Cl2^i	91.15 (7)	C4—C3—H3	120.3
Cl2—Cd1—Cl2^i	178.37 (6)	C3—C2—C1	118.4 (11)
Cl1^i—Cd1—Cl2^i	86.87 (8)	C3—C2—H2	120.8
Cd1—Cl1—Cd1^ii	91.56 (7)	C1—C2—H2	120.8
Cd1—Cl2—Cd1^ii	91.19 (7)	Cd1—O2—H1A	121.7
N1—O1—Cd1	116.3 (5)	Cd1—O2—H1B	98.0
C1—N1—C5	122.1 (8)	H1A—O2—H1B	93.6
C1—N1—O1	121.3 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H1A···O1^iii	0.85	1.97	2.794 (8)	167
O2—H1B···O1^i	0.85	2.02	2.827 (8)	159

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