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In the title mononuclear cobalt(III) complex, [Co(C11H14N3O3)2]NO3, the octa­hedral CoIII atom is coordinated by two phenolate O atoms, two imine N atoms, and two amine N atoms from two Schiff base ligands. The CoIII complex and the nitrate anion possess crystallographic twofold rotation axis symmetry. The nitrate anions are linked to the cobalt(III) complexes through inter­molecular N—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806035446/hg2103sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806035446/hg2103Isup2.hkl
Contains datablock I

CCDC reference: 624719

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.046
  • wR factor = 0.130
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

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Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Bis{2-[2-(ethylamino)ethyliminomethyl]-4-nitrophenolato}cobalt(III) nitrate top
Crystal data top
[Co(C11H14N3O3)2]·NO3F(000) = 1232
Mr = 593.44Dx = 1.514 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 3542 reflections
a = 12.041 (1) Åθ = 2.4–23.7°
b = 11.436 (1) ŵ = 0.72 mm1
c = 18.908 (2) ÅT = 298 K
V = 2603.7 (4) Å3Block, red
Z = 40.32 × 0.27 × 0.23 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
3001 independent reflections
Radiation source: fine-focus sealed tube2148 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1515
Tmin = 0.802, Tmax = 0.851k = 1414
21071 measured reflectionsl = 2424
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0652P)2 + 0.9222P]
where P = (Fo2 + 2Fc2)/3
3001 reflections(Δ/σ)max < 0.001
182 parametersΔρmax = 0.38 e Å3
1 restraintΔρmin = 0.24 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
Co10.00000.03402 (4)0.25000.03881 (17)
O10.04502 (14)0.15390 (16)0.31330 (9)0.0483 (4)
O20.1788 (3)0.5372 (3)0.49678 (17)0.1081 (10)
O30.3038 (2)0.4062 (3)0.50192 (16)0.1093 (10)
O40.4249 (3)0.1867 (3)0.2741 (2)0.1395 (15)
O50.50000.0270 (4)0.25000.139 (2)
N10.14924 (16)0.03026 (18)0.28435 (11)0.0420 (5)
N20.05317 (18)0.0857 (2)0.18109 (11)0.0465 (5)
N30.2153 (3)0.4417 (3)0.48053 (15)0.0734 (8)
N40.50000.1301 (4)0.25000.0778 (12)
C10.1363 (2)0.1976 (2)0.36031 (12)0.0436 (6)
C20.0216 (2)0.2209 (2)0.34820 (13)0.0450 (6)
C30.0214 (2)0.3244 (3)0.37833 (16)0.0607 (8)
H30.09540.34330.37020.073*
C40.0408 (3)0.3975 (3)0.41863 (16)0.0622 (8)
H40.01030.46620.43640.075*
C50.1505 (2)0.3685 (3)0.43308 (14)0.0551 (7)
C60.1975 (2)0.2706 (2)0.40488 (14)0.0515 (7)
H60.27090.25220.41540.062*
C70.1931 (2)0.1020 (2)0.32743 (13)0.0447 (6)
H70.26770.09160.33840.054*
C80.2161 (2)0.0634 (3)0.25286 (15)0.0546 (7)
H8A0.20620.13580.27880.065*
H8B0.29420.04280.25340.065*
C90.1756 (2)0.0765 (3)0.17860 (15)0.0592 (8)
H9A0.19750.00930.15060.071*
H9B0.20720.14610.15730.071*
C100.0039 (2)0.0847 (3)0.10897 (15)0.0602 (8)
H10A0.02100.01050.08650.072*
H10B0.07620.09060.11290.072*
C110.0458 (3)0.1828 (4)0.06262 (18)0.0843 (11)
H11A0.12330.17150.05310.127*
H11B0.00520.18320.01890.127*
H11C0.03530.25610.08640.127*
H20.034 (3)0.1550 (16)0.2004 (17)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0327 (2)0.0511 (3)0.0326 (3)0.0000.00104 (19)0.000
O10.0373 (9)0.0609 (11)0.0468 (10)0.0038 (8)0.0020 (8)0.0103 (9)
O20.099 (2)0.100 (2)0.125 (3)0.0198 (16)0.0075 (18)0.0576 (18)
O30.0704 (17)0.150 (3)0.108 (2)0.0085 (18)0.0181 (16)0.061 (2)
O40.092 (2)0.090 (2)0.236 (4)0.0072 (17)0.076 (3)0.012 (2)
O50.114 (4)0.075 (3)0.229 (7)0.0000.006 (4)0.000
N10.0329 (10)0.0556 (13)0.0375 (11)0.0017 (9)0.0009 (9)0.0047 (10)
N20.0386 (11)0.0599 (13)0.0410 (12)0.0016 (11)0.0063 (9)0.0038 (10)
N30.0662 (19)0.090 (2)0.0635 (17)0.0227 (16)0.0115 (15)0.0244 (15)
N40.065 (2)0.052 (2)0.116 (4)0.0000.021 (2)0.000
C10.0409 (13)0.0549 (14)0.0348 (12)0.0043 (11)0.0026 (10)0.0046 (11)
C20.0460 (14)0.0538 (15)0.0354 (13)0.0002 (11)0.0006 (10)0.0034 (11)
C30.0545 (17)0.0679 (19)0.0598 (18)0.0123 (14)0.0095 (13)0.0092 (15)
C40.0708 (19)0.0596 (18)0.0564 (18)0.0024 (16)0.0033 (15)0.0108 (15)
C50.0588 (17)0.0654 (18)0.0411 (14)0.0153 (14)0.0053 (12)0.0039 (13)
C60.0445 (14)0.0674 (18)0.0425 (14)0.0105 (13)0.0040 (12)0.0017 (13)
C70.0334 (12)0.0618 (16)0.0388 (13)0.0036 (12)0.0016 (10)0.0083 (12)
C80.0376 (13)0.0673 (17)0.0587 (17)0.0086 (12)0.0006 (12)0.0059 (14)
C90.0389 (14)0.083 (2)0.0557 (17)0.0051 (14)0.0097 (13)0.0128 (15)
C100.0553 (16)0.083 (2)0.0428 (15)0.0065 (15)0.0007 (13)0.0135 (15)
C110.079 (2)0.113 (3)0.061 (2)0.014 (2)0.0002 (18)0.037 (2)
Geometric parameters (Å, º) top
Co1—O11.899 (2)C1—C71.432 (4)
Co1—O1i1.899 (2)C2—C31.413 (4)
Co1—N1i1.911 (2)C3—C41.356 (4)
Co1—N11.911 (2)C3—H30.9300
Co1—N2i1.996 (2)C4—C51.390 (4)
Co1—N21.996 (2)C4—H40.9300
O1—C21.291 (3)C5—C61.363 (4)
O2—N31.217 (4)C6—H60.9300
O3—N31.209 (4)C7—H70.9300
O4—N41.202 (4)C8—C91.494 (4)
O5—N41.179 (5)C8—H8A0.9700
N1—C71.271 (3)C8—H8B0.9700
N1—C81.466 (3)C9—H9A0.9700
N2—C91.479 (3)C9—H9B0.9700
N2—C101.487 (4)C10—C111.510 (4)
N2—H20.902 (10)C10—H10A0.9700
N3—C51.454 (4)C10—H10B0.9700
N4—O4ii1.202 (4)C11—H11A0.9600
C1—C61.396 (4)C11—H11B0.9600
C1—C21.424 (3)C11—H11C0.9600
O1—Co1—O1i87.56 (11)C4—C3—H3118.6
O1—Co1—N1i87.82 (8)C2—C3—H3118.6
O1i—Co1—N1i94.04 (8)C3—C4—C5119.2 (3)
O1—Co1—N194.04 (8)C3—C4—H4120.4
O1i—Co1—N187.82 (8)C5—C4—H4120.4
N1i—Co1—N1177.43 (13)C6—C5—C4120.9 (3)
O1—Co1—N2i89.57 (9)C6—C5—N3119.5 (3)
O1i—Co1—N2i176.84 (8)C4—C5—N3119.6 (3)
N1i—Co1—N2i84.54 (9)C5—C6—C1120.5 (3)
N1—Co1—N2i93.69 (9)C5—C6—H6119.7
O1—Co1—N2176.84 (8)C1—C6—H6119.7
O1i—Co1—N289.57 (9)N1—C7—C1125.0 (2)
N1i—Co1—N293.69 (9)N1—C7—H7117.5
N1—Co1—N284.54 (9)C1—C7—H7117.5
N2i—Co1—N293.33 (13)N1—C8—C9106.0 (2)
C2—O1—Co1124.97 (16)N1—C8—H8A110.5
C7—N1—C8120.3 (2)C9—C8—H8A110.5
C7—N1—Co1126.42 (18)N1—C8—H8B110.5
C8—N1—Co1113.23 (16)C9—C8—H8B110.5
C9—N2—C10111.6 (2)H8A—C8—H8B108.7
C9—N2—Co1106.95 (17)N2—C9—C8107.6 (2)
C10—N2—Co1117.71 (18)N2—C9—H9A110.2
C9—N2—H2109 (2)C8—C9—H9A110.2
C10—N2—H2106 (2)N2—C9—H9B110.2
Co1—N2—H2105 (2)C8—C9—H9B110.2
O3—N3—O2122.4 (3)H9A—C9—H9B108.5
O3—N3—C5119.0 (3)N2—C10—C11113.1 (3)
O2—N3—C5118.6 (3)N2—C10—H10A109.0
O5—N4—O4122.6 (2)C11—C10—H10A109.0
O5—N4—O4ii122.6 (2)N2—C10—H10B109.0
O4—N4—O4ii114.8 (4)C11—C10—H10B109.0
C6—C1—C2119.8 (2)H10A—C10—H10B107.8
C6—C1—C7117.8 (2)C10—C11—H11A109.5
C2—C1—C7122.4 (2)C10—C11—H11B109.5
O1—C2—C3118.4 (2)H11A—C11—H11B109.5
O1—C2—C1125.0 (2)C10—C11—H11C109.5
C3—C2—C1116.5 (2)H11A—C11—H11C109.5
C4—C3—C2122.7 (3)H11B—C11—H11C109.5
Symmetry codes: (i) x, y, z+1/2; (ii) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O4iii0.90 (1)2.29 (2)3.142 (4)158 (3)
N2—H2···O4iv0.90 (1)2.34 (2)3.152 (4)150 (3)
Symmetry codes: (iii) x1/2, y1/2, z+1/2; (iv) x+1/2, y1/2, z.
 

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