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In the title compound, [Co(C3H7NO2)2(H2O)4](NO3)2, the CoII atom lies on a crystallographic inversion centre and the asymmetric unit comprises the anion and one-half cation. CoII is coordinated by six O atoms, two from alanine mol­ecules and four from water mol­ecules, forming an octahedron with minimal distortion. The O atoms of the nitrate group do not coordinate to cobalt but participate in hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014533/ci6232sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014533/ci6232Isup2.hkl
Contains datablock I

CCDC reference: 221616

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.048
  • wR factor = 0.141
  • Data-to-parameter ratio = 17.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.97 From the CIF: _reflns_number_total 1968 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2082 Completeness (_total/calc) 94.52% Alert C: < 95% complete
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; 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.

Bis(DL-alanine)tetraaquacobalt(II) dinitrate top
Crystal data top
[Co(C3H7NO2)2(H2O)4](NO3)2F(000) = 450
Mr = 433.21Dx = 1.663 Mg m3
Dm = 1.67 (1) Mg m3
Dm measured by flotation in a mixture of bromoform and carbon tetrachloride
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3463 reflections
a = 5.5021 (6) Åθ = 3.2–28.0°
b = 6.6396 (8) ŵ = 1.07 mm1
c = 23.821 (3) ÅT = 273 K
β = 96.22 (1)°Plate, pale pink
V = 865.10 (18) Å30.23 × 0.19 × 0.13 mm
Z = 2
Data collection top
CCD Area Detector
diffractometer
1968 independent reflections
Radiation source: fine-focus sealed tube1854 reflections with I > 2s˘I)
Graphite monochromatorRint = 0.014
ω scansθmax = 28.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 57
Tmin = 0.791, Tmax = 0.874k = 88
5063 measured reflectionsl = 2730
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.141H atoms treated by a mixture of independent and constrained refinement
S = 1.25 w = 1/[σ2(Fo2) + (0.0632P)2 + 1.2873P]
where P = (Fo2 + 2Fc2)/3
1968 reflections(Δ/σ)max < 0.001
115 parametersΔρmax = 0.70 e Å3
0 restraintsΔρmin = 0.34 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*/Ueq
Co0.00000.50000.00000.0236 (2)
O1W0.2038 (4)0.3305 (3)0.05495 (9)0.0297 (5)
O2W0.2893 (4)0.3007 (4)0.01459 (10)0.0361 (5)
O10.1034 (5)0.9394 (4)0.06679 (11)0.0420 (6)
O20.1414 (4)0.6714 (3)0.06990 (9)0.0330 (5)
O30.4812 (6)0.8863 (6)0.28596 (14)0.0613 (9)
O40.7665 (6)1.0195 (5)0.34189 (12)0.0547 (8)
O50.8453 (6)0.9037 (6)0.26089 (12)0.0575 (8)
N10.2997 (6)0.7256 (5)0.17821 (12)0.0371 (6)
H1A0.18850.63000.18130.056*
H1B0.36230.76460.21250.056*
H1C0.41840.67740.15940.056*
N20.7017 (6)0.9349 (5)0.29550 (12)0.0379 (7)
C10.0640 (6)0.8306 (5)0.08930 (13)0.0294 (6)
C20.1832 (7)0.8993 (5)0.14737 (14)0.0350 (7)
H20.05560.95270.16890.042*
C30.3685 (9)1.0602 (7)0.14224 (19)0.0559 (11)
H3A0.43891.09990.17920.084*
H3B0.29141.17430.12310.084*
H3C0.49471.00990.12110.084*
H1W10.22060.38720.08670.050*
H2W10.16360.21350.06270.050*
H1W20.44050.32620.02260.050*
H2W20.26570.19350.00450.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0235 (3)0.0240 (3)0.0227 (3)0.0024 (2)0.0009 (2)0.0034 (2)
O1W0.0322 (11)0.0282 (11)0.0289 (11)0.0000 (9)0.0034 (9)0.0007 (9)
O2W0.0318 (12)0.0336 (12)0.0407 (13)0.0078 (10)0.0067 (10)0.0052 (10)
O10.0492 (15)0.0293 (12)0.0436 (14)0.0090 (11)0.0132 (11)0.0075 (11)
O20.0342 (12)0.0317 (12)0.0311 (11)0.0051 (9)0.0051 (9)0.0085 (9)
O30.0442 (16)0.083 (2)0.0551 (18)0.0065 (16)0.0019 (13)0.0254 (17)
O40.0652 (19)0.067 (2)0.0306 (13)0.0274 (16)0.0020 (13)0.0052 (12)
O50.0605 (18)0.070 (2)0.0445 (16)0.0075 (16)0.0181 (14)0.0032 (15)
N10.0410 (15)0.0388 (16)0.0295 (14)0.0008 (13)0.0049 (11)0.0030 (12)
N20.0449 (17)0.0406 (15)0.0276 (14)0.0010 (14)0.0007 (12)0.0021 (12)
C10.0338 (16)0.0274 (15)0.0261 (14)0.0032 (12)0.0007 (12)0.0027 (12)
C20.0429 (18)0.0309 (17)0.0297 (16)0.0021 (14)0.0028 (13)0.0066 (13)
C30.066 (3)0.051 (2)0.048 (2)0.021 (2)0.007 (2)0.001 (2)
Geometric parameters (Å, º) top
Co—O2Wi2.070 (2)O4—N21.256 (4)
Co—O2W2.070 (2)O5—N21.220 (4)
Co—O2i2.096 (2)N1—C21.476 (4)
Co—O22.096 (2)N1—H1A0.89
Co—O1Wi2.134 (2)N1—H1B0.89
Co—O1W2.134 (2)N1—H1C0.89
O1W—H1W10.86C1—C21.535 (4)
O1W—H2W10.82C2—C31.491 (6)
O2W—H1W20.85C2—H20.98
O2W—H2W20.85C3—H3A0.96
O1—C11.245 (4)C3—H3B0.96
O2—C11.247 (4)C3—H3C0.96
O3—N21.252 (4)
O2Wi—Co—O2W180C2—N1—H1B109.5
O2Wi—Co—O2i90.07 (9)H1A—N1—H1B109.5
O2W—Co—O2i89.93 (9)C2—N1—H1C109.5
O2Wi—Co—O289.93 (9)H1A—N1—H1C109.5
O2W—Co—O290.07 (9)H1B—N1—H1C109.5
O2i—Co—O2180O5—N2—O3121.3 (3)
O2Wi—Co—O1Wi90.31 (9)O5—N2—O4121.8 (3)
O2W—Co—O1Wi89.69 (9)O3—N2—O4116.9 (3)
O2i—Co—O1Wi88.48 (9)O1—C1—O2126.8 (3)
O2—Co—O1Wi91.52 (9)O1—C1—C2116.1 (3)
O2Wi—Co—O1W89.69 (9)O2—C1—C2117.1 (3)
O2W—Co—O1W90.31 (9)N1—C2—C3109.7 (3)
O2i—Co—O1W91.52 (9)N1—C2—C1109.7 (3)
O2—Co—O1W88.48 (9)C3—C2—C1111.6 (3)
O1Wi—Co—O1W180N1—C2—H2108.6
Co—O1W—H1W1115.01C3—C2—H2108.6
Co—O1W—H2W1119.27C1—C2—H2108.6
H1W1—O1W—H2W1105.55C2—C3—H3A109.5
Co—O2W—H1W2128.78C2—C3—H3B109.5
Co—O2W—H2W2112.13H3A—C3—H3B109.5
H1W2—O2W—H2W2112.16C2—C3—H3C109.5
C1—O2—Co130.0 (2)H3A—C3—H3C109.5
C2—N1—H1A109.5H3B—C3—H3C109.5
O2Wi—Co—O2—C11.3 (3)Co—O2—C1—C2169.3 (2)
O2W—Co—O2—C1178.7 (3)O1—C1—C2—N1157.4 (3)
O1Wi—Co—O2—C189.0 (3)O2—C1—C2—N121.7 (4)
O1W—Co—O2—C191.0 (3)O1—C1—C2—C380.9 (4)
Co—O2—C1—O19.6 (5)O2—C1—C2—C3100.1 (4)
Symmetry code: (i) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O3ii0.892.062.912 (5)159
N1—H1B···O30.891.972.858 (4)172
N1—H1C···O4iii0.892.032.836 (4)150
O1W—H1W1···O4ii0.861.962.813 (4)179
O1W—H2W1···O1iv0.821.852.664 (3)169
O2W—H2W2···O1i0.851.872.630 (3)149
O2W—H1W2···O1Wv0.852.022.857 (3)166
Symmetry codes: (i) x, y+1, z; (ii) x+1/2, y1/2, z+1/2; (iii) x+3/2, y1/2, z+1/2; (iv) x, y1, z; (v) x+1, y, z.
 

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