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The title compound, [Co(C11H16N3O)(H2O)]Cl, consists of a [CoL]+ cation and a chloride anion, where L is the N-(2-oxidophenyl­methyl­imino)-3-aza­pentane-1,5-diamine anion. In the complex cation, the Co atom is coordinated by three N and two O atoms from the ligand and an apical water mol­ecule in a distorted square-pyramidal geometry. The crystal structure is stabilized by N—H...O, N—H...Cl, O—H...O and O—H...Cl hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806016874/hb2047sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806016874/hb2047Isup2.hkl
Contains datablock I

CCDC reference: 611211

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.042
  • wR factor = 0.103
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

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Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O1 .. 5.20 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O1W .. 5.89 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N1 .. 6.48 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N2 .. 6.37 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N3 .. 7.50 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT355_ALERT_3_C Long O-H Bond (0.82A) O1W - H1WA ... 1.01 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

Aqua[N1-(2-oxidophenylmethylimino)-3-azapentane-1,5-diamine]cobalt(II) chloride top
Crystal data top
[Co(C11H16N3O)(H2O)]ClF(000) = 660
Mr = 318.66Dx = 1.631 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1120 reflections
a = 9.047 (4) Åθ = 2.8–26.1°
b = 13.633 (5) ŵ = 1.53 mm1
c = 10.754 (5) ÅT = 293 K
β = 101.87 (1)°Block, red
V = 1298.0 (10) Å30.28 × 0.25 × 0.20 mm
Z = 4
Data collection top
Bruker SMART CCD
diffractometer
2820 independent reflections
Radiation source: fine-focus sealed tube2276 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
φ and ω scansθmax = 27.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 011
Tmin = 0.675, Tmax = 0.750k = 017
2993 measured reflectionsl = 1313
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)] = 0.042H-atom parameters constrained
wR(F2) = 0.103 w = 1/[σ2(Fo2) + (0.0306P)2 + 2.5584P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
2820 reflectionsΔρmax = 0.46 e Å3
164 parametersΔρmin = 0.40 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0105 (12)
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
Co10.17061 (5)0.41927 (3)0.16060 (4)0.03097 (16)
Cl10.19809 (13)0.66841 (8)0.40227 (10)0.0565 (3)
O1W0.1382 (3)0.58511 (19)0.1265 (2)0.0449 (6)
H1WA0.02650.59890.10070.050*
H1WB0.16360.61940.20050.050*
O10.1511 (3)0.3910 (2)0.0150 (2)0.0501 (7)
N10.3876 (3)0.4151 (2)0.1925 (3)0.0399 (7)
N20.1977 (4)0.4345 (2)0.3483 (3)0.0435 (7)
H2N0.18480.49870.36320.050*
N30.0454 (4)0.3893 (2)0.1652 (3)0.0458 (8)
H3NA0.06980.32120.13850.050*
H3NB0.09940.42840.10220.050*
C10.2599 (4)0.3710 (3)0.0759 (3)0.0366 (8)
C20.2201 (4)0.3469 (3)0.2048 (3)0.0424 (8)
H2A0.11500.34600.24500.080*
C30.3264 (5)0.3239 (3)0.2730 (4)0.0483 (9)
H3A0.29520.30750.36130.080*
C40.4782 (5)0.3246 (3)0.2173 (4)0.0531 (10)
H4A0.55310.30760.26510.080*
C50.5199 (5)0.3485 (3)0.0908 (4)0.0485 (9)
H5A0.62510.35000.05120.080*
C60.4132 (4)0.3716 (3)0.0183 (3)0.0383 (8)
C70.4693 (4)0.3939 (3)0.1136 (3)0.0431 (9)
H7A0.57680.39410.14390.080*
C80.4557 (5)0.4371 (3)0.3247 (3)0.0514 (10)
H8A0.47180.50640.33610.080*
H8B0.55140.40440.34760.080*
C90.3499 (4)0.4006 (3)0.4059 (3)0.0468 (9)
H9A0.35210.33030.40910.080*
H9B0.37980.42530.49090.080*
C100.0724 (5)0.3843 (3)0.3890 (4)0.0500 (10)
H10A0.06450.40580.47240.080*
H10B0.08950.31480.39170.080*
C110.0697 (5)0.4068 (3)0.2953 (4)0.0543 (10)
H11A0.15120.36670.31120.080*
H11B0.09620.47440.30290.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0338 (2)0.0377 (3)0.0203 (2)0.0006 (2)0.00306 (15)0.00188 (18)
Cl10.0679 (7)0.0504 (6)0.0501 (6)0.0023 (5)0.0096 (5)0.0099 (5)
O1W0.0427 (14)0.0482 (15)0.0422 (14)0.0040 (12)0.0054 (11)0.0018 (12)
O10.0387 (14)0.079 (2)0.0318 (13)0.0074 (13)0.0041 (10)0.0124 (13)
N10.0435 (16)0.0421 (16)0.0308 (14)0.0061 (14)0.0001 (12)0.0003 (13)
N20.062 (2)0.0367 (17)0.0318 (15)0.0004 (14)0.0096 (14)0.0015 (12)
N30.0491 (18)0.0518 (19)0.0371 (16)0.0002 (15)0.0103 (14)0.0010 (14)
C10.0431 (19)0.0363 (18)0.0303 (17)0.0027 (15)0.0074 (14)0.0020 (14)
C20.053 (2)0.041 (2)0.0329 (18)0.0031 (17)0.0078 (16)0.0023 (15)
C30.071 (3)0.041 (2)0.0359 (19)0.0050 (19)0.0189 (19)0.0041 (16)
C40.062 (3)0.054 (2)0.051 (2)0.004 (2)0.028 (2)0.0013 (19)
C50.045 (2)0.052 (2)0.052 (2)0.0036 (18)0.0197 (18)0.0036 (19)
C60.0415 (19)0.0369 (19)0.0365 (18)0.0034 (15)0.0083 (15)0.0025 (15)
C70.0404 (19)0.045 (2)0.042 (2)0.0027 (16)0.0035 (16)0.0053 (16)
C80.055 (2)0.060 (3)0.0333 (18)0.016 (2)0.0045 (17)0.0018 (17)
C90.060 (2)0.049 (2)0.0274 (17)0.0041 (18)0.0014 (16)0.0018 (16)
C100.065 (3)0.052 (2)0.0364 (19)0.005 (2)0.0184 (18)0.0034 (17)
C110.059 (2)0.063 (3)0.045 (2)0.012 (2)0.0189 (19)0.004 (2)
Geometric parameters (Å, º) top
Co1—O11.900 (3)C2—H2A0.9600
Co1—N11.923 (3)C3—C41.381 (6)
Co1—N21.994 (3)C3—H3A0.9599
Co1—N32.007 (3)C4—C51.373 (6)
Co1—O1W2.300 (3)C4—H4A0.9600
O1W—H1WA1.0092C5—C61.396 (5)
O1W—H1WB0.9107C5—H5A0.9600
O1—C11.318 (4)C6—C71.437 (5)
N1—C71.267 (5)C7—H7A0.9600
N1—C81.459 (4)C8—C91.506 (5)
N2—C91.464 (5)C8—H8A0.9600
N2—C101.466 (5)C8—H8B0.9600
N2—H2N0.9017C9—H9A0.9601
N3—C111.480 (5)C9—H9B0.9600
N3—H3NA0.9826C10—C111.493 (6)
N3—H3NB0.9200C10—H10A0.9600
C1—C21.398 (5)C10—H10B0.9600
C1—C61.398 (5)C11—H11A0.9600
C2—C31.360 (5)C11—H11B0.9600
O1—Co1—N193.10 (11)C4—C3—H3A119.6
O1—Co1—N2174.08 (13)C5—C4—C3118.5 (4)
N1—Co1—N285.08 (13)C5—C4—H4A120.5
O1—Co1—N395.24 (12)C3—C4—H4A121.0
N1—Co1—N3162.35 (13)C4—C5—C6121.8 (4)
N2—Co1—N385.05 (13)C4—C5—H5A119.3
O1—Co1—O1W93.32 (11)C6—C5—H5A118.9
N1—Co1—O1W98.61 (11)C5—C6—C1119.2 (3)
N2—Co1—O1W92.52 (11)C5—C6—C7117.1 (3)
N3—Co1—O1W96.41 (12)C1—C6—C7123.7 (3)
Co1—O1W—H1WA108.3N1—C7—C6124.9 (3)
Co1—O1W—H1WB111.3N1—C7—H7A117.5
H1WA—O1W—H1WB101.7C6—C7—H7A117.5
C1—O1—Co1127.6 (2)N1—C8—C9107.8 (3)
C7—N1—C8120.7 (3)N1—C8—H8A110.5
C7—N1—Co1127.0 (3)C9—C8—H8A110.4
C8—N1—Co1112.2 (2)N1—C8—H8B109.4
C9—N2—C10116.4 (3)C9—C8—H8B110.1
C9—N2—Co1107.7 (2)H8A—C8—H8B108.6
C10—N2—Co1108.2 (2)N2—C9—C8107.8 (3)
C9—N2—H2N112.1N2—C9—H9A110.0
C10—N2—H2N105.3C8—C9—H9A109.9
Co1—N2—H2N106.7N2—C9—H9B110.4
C11—N3—Co1109.0 (2)C8—C9—H9B110.4
C11—N3—H3NA111.1H9A—C9—H9B108.4
Co1—N3—H3NA110.3N2—C10—C11108.3 (3)
C11—N3—H3NB116.3N2—C10—H10A110.3
Co1—N3—H3NB103.6C11—C10—H10A110.4
H3NA—N3—H3NB106.2N2—C10—H10B109.9
O1—C1—C2118.4 (3)C11—C10—H10B109.5
O1—C1—C6123.5 (3)H10A—C10—H10B108.4
C2—C1—C6118.1 (3)N3—C11—C10109.3 (3)
C3—C2—C1121.4 (4)N3—C11—H11A110.2
C3—C2—H2A120.0C10—C11—H11A110.5
C1—C2—H2A118.6N3—C11—H11B108.8
C2—C3—C4121.0 (4)C10—C11—H11B109.6
C2—C3—H3A119.3H11A—C11—H11B108.4
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3NB···O1Wi0.922.423.096 (4)130
N3—H3NA···Cl1ii0.982.383.330 (4)162
N2—H2N···Cl10.902.353.241 (3)170
O1W—H1WB···Cl10.912.233.117 (3)165
O1W—H1WA···O1i1.011.692.665 (4)163
Symmetry codes: (i) x, y+1, z; (ii) x, y1/2, z+1/2.
 

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