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In the title compound, [CdCl2(C3H7NO2)]n, the β-alanine residues exist in the zwitterionic form. The Cd atoms are coordinated by four Cl atoms and two O atoms, forming a distorted octahedral environment. These octahedra are linked through Cl—Cl edges and are bridged by the carboxyl groups of the β-alanine residues, to form a one-dimensional polymer chain that extends along [100].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680200805X/bt6137sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680200805X/bt6137Isup2.hkl
Contains datablock I

CCDC reference: 189306

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.032
  • wR factor = 0.081
  • Data-to-parameter ratio = 8.1

checkCIF results

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Amber Alert Alert Level B:
PLAT_111 Alert B ADDSYM detects (pseudo) centre of symmetry ... 88 Perc Fit PLAT_113 Alert B ADDSYM suggests Pseudo/New Spacegroup ........ Pnma General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 673 Count of symmetry unique reflns 682 Completeness (_total/calc) 98.68% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
0 Alert Level C = Please check

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: CAD-4 Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1999); software used to prepare material for publication: SHELXL97.

Dichloro(β-alanine)cadmium(II) top
Crystal data top
[CdCl2(C3H7NO2)]F(000) = 520
Mr = 272.40Dx = 2.527 Mg m3
Dm = 2.53 Mg m3
Dm measured by floatation in a mixture of carbon tetrachloride and bromoform
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 25 reflections
a = 6.9391 (10) Åθ = 12–18°
b = 12.945 (2) ŵ = 3.72 mm1
c = 7.9714 (10) ÅT = 293 K
V = 716.05 (18) Å3Hexagonal needle, colourless
Z = 40.30 × 0.20 × 0.10 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
652 reflections with I > 2s(I)
Radiation source: fine-focus sealed tubeRint = 0.037
Graphite monochromatorθmax = 25.0°, θmin = 3.0°
ω–2θ scansh = 08
Absorption correction: ψ scan
(North et al., 1968)
k = 1515
Tmin = 0.42, Tmax = 0.68l = 99
1727 measured reflections2 standard reflections every 100 reflections
673 independent reflections intensity decay: 0.1%
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.032 w = 1/[σ2(Fo2) + (0.0489P)2 + 1.0571P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.081(Δ/σ)max = 0.001
S = 1.23Δρmax = 1.26 e Å3
673 reflectionsΔρmin = 0.80 e Å3
83 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.0162 (18)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 0000 Friedel reflections
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.05 (11)
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
Cd10.82893 (6)0.72845 (3)0.8492 (4)0.0246 (3)
Cl10.5940 (8)0.8072 (4)1.0744 (3)0.0399 (10)
Cl20.5951 (8)0.8102 (4)0.6266 (2)0.0394 (11)
O10.4558 (9)0.6036 (4)0.837 (3)0.065 (3)
O20.7522 (8)0.5585 (4)0.8818 (18)0.055 (3)
N10.1682 (9)0.4623 (7)0.7906 (12)0.040 (2)
H1A0.04960.45090.82880.059*
H1B0.17840.43800.68660.059*
H1C0.19180.52990.79070.059*
C10.5803 (9)0.5371 (4)0.845 (2)0.0222 (13)
C20.5127 (10)0.4254 (5)0.843 (2)0.0327 (16)
H2A0.52520.39910.72930.039*
H2B0.59740.38500.91390.039*
C30.3092 (12)0.4094 (8)0.8999 (13)0.040 (2)
H3A0.28120.33600.90130.049*
H3B0.29570.43521.01360.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0227 (3)0.0218 (4)0.0292 (4)0.00109 (14)0.0001 (5)0.0009 (4)
Cl10.030 (3)0.056 (2)0.033 (2)0.003 (2)0.0003 (18)0.0161 (18)
Cl20.035 (3)0.060 (3)0.024 (2)0.007 (2)0.0040 (17)0.0171 (18)
O10.038 (3)0.021 (2)0.136 (8)0.002 (2)0.022 (9)0.004 (6)
O20.028 (3)0.029 (3)0.108 (10)0.009 (2)0.007 (4)0.016 (5)
N10.027 (4)0.040 (5)0.052 (5)0.006 (3)0.004 (3)0.010 (4)
C10.027 (3)0.021 (3)0.018 (3)0.001 (2)0.003 (7)0.010 (5)
C20.036 (3)0.019 (3)0.044 (4)0.002 (2)0.001 (9)0.004 (6)
C30.042 (5)0.036 (4)0.044 (6)0.004 (4)0.010 (4)0.015 (4)
Geometric parameters (Å, º) top
Cd1—O22.278 (5)N1—C31.478 (12)
Cd1—O1i2.348 (5)N1—H1A0.8900
Cd1—Cl1i2.612 (5)N1—H1B0.8900
Cd1—Cl2i2.609 (5)N1—H1C0.8900
Cd1—Cl12.631 (5)C1—C21.520 (8)
Cd1—Cl22.627 (4)C2—C31.498 (12)
Cl1—Cd1ii2.612 (5)C2—H2A0.9700
Cl2—Cd1ii2.609 (4)C2—H2B0.9700
O1—C11.221 (8)C3—H3A0.9700
O1—Cd1ii2.348 (5)C3—H3B0.9700
O2—C11.259 (10)
O2—Cd1—O1i170.6 (3)C3—N1—H1B109.5
O2—Cd1—Cl1i85.2 (3)H1A—N1—H1B109.5
O1i—Cd1—Cl1i85.8 (4)C3—N1—H1C109.5
O2—Cd1—Cl2i93.3 (3)H1A—N1—H1C109.5
O1i—Cd1—Cl2i83.4 (4)H1B—N1—H1C109.5
Cl1i—Cd1—Cl2i86.27 (6)O1—C1—O2121.8 (6)
O2—Cd1—Cl198.7 (3)O1—C1—C2116.8 (6)
O1i—Cd1—Cl184.3 (4)O2—C1—C2120.3 (6)
Cl1i—Cd1—Cl192.05 (16)C3—C2—C1114.7 (8)
Cl2i—Cd1—Cl1167.67 (18)C3—C2—H2A108.6
O2—Cd1—Cl2108.8 (3)C1—C2—H2A108.6
O1i—Cd1—Cl280.3 (4)C3—C2—H2B108.6
Cl1i—Cd1—Cl2166.08 (19)C1—C2—H2B108.6
Cl2i—Cd1—Cl293.17 (15)H2A—C2—H2B107.6
Cl1—Cd1—Cl285.52 (6)N1—C3—C2112.4 (8)
Cd1ii—Cl1—Cd184.19 (11)N1—C3—H3A109.1
Cd1ii—Cl2—Cd184.32 (10)C2—C3—H3A109.1
C1—O1—Cd1ii156.3 (6)N1—C3—H3B109.1
C1—O2—Cd1114.1 (5)C2—C3—H3B109.1
C3—N1—H1A109.5H3A—C3—H3B107.9
O2—Cd1—Cl1—Cd1ii75.8 (3)Cl1—Cd1—O2—C163.3 (12)
O1i—Cd1—Cl1—Cd1ii113.2 (4)Cl2—Cd1—O2—C124.9 (13)
Cl1i—Cd1—Cl1—Cd1ii161.19 (19)Cd1ii—O1—C1—O21 (6)
Cl2i—Cd1—Cl1—Cd1ii116.9 (7)Cd1ii—O1—C1—C2170 (3)
Cl2—Cd1—Cl1—Cd1ii32.54 (9)Cd1—O2—C1—O118 (3)
O2—Cd1—Cl2—Cd1ii65.1 (3)Cd1—O2—C1—C2173.5 (12)
O1i—Cd1—Cl2—Cd1ii117.6 (4)O1—C1—C2—C324 (3)
Cl1i—Cd1—Cl2—Cd1ii113.0 (5)O2—C1—C2—C3145.0 (15)
Cl2i—Cd1—Cl2—Cd1ii159.73 (17)C1—C2—C3—N162.5 (17)
Cl1—Cd1—Cl2—Cd1ii32.56 (15)
Symmetry codes: (i) x+1/2, y+3/2, z; (ii) x1/2, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O2iii0.892.533.227 (10)136
N1—H1B···O2iv0.892.483.317 (16)157
N1—H1B···Cl1v0.892.693.212 (9)119
N1—H1C···O10.892.102.732 (10)127
N1—H1C···Cl2ii0.892.543.262 (11)139
Symmetry codes: (ii) x1/2, y+3/2, z; (iii) x1, y, z; (iv) x+1, y+1, z1/2; (v) x+1/2, y1/2, z1/2.
 

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