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The centrosymmetric title complex, [Co(NO3)2(C15H15NO2)2], is a neutral mol­ecule whose Co atom is six-coordinated in an octa­hedral geometry by four O atoms of the phen­oxy and meth­oxy groups of the 2-(4-methyl­anilinometh­yl)-6-methoxy­phenolate Schiff base ligands, and by two O atoms of nitrate groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051415/ng2153sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051415/ng2153Isup2.hkl
Contains datablock I

CCDC reference: 633930

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.036
  • wR factor = 0.097
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - O2 .. 6.30 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 3 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); 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, 2002); software used to prepare material for publication: SHELXL97.

Bis[2-(4-methylanilinomethyl)-6-methoxyphenolato- κ2O,O']bis(nitrato-κO)cobalt(II) top
Crystal data top
[Co(NO3)2(C15H15NO2)2]Z = 1
Mr = 665.51F(000) = 345
Triclinic, P1Dx = 1.512 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.3029 (17) ÅCell parameters from 3680 reflections
b = 9.4201 (19) Åθ = 3.0–27.2°
c = 9.5979 (19) ŵ = 0.65 mm1
α = 84.32 (3)°T = 296 K
β = 80.47 (3)°Block, red
γ = 82.01 (3)°0.24 × 0.19 × 0.10 mm
V = 730.9 (3) Å3
Data collection top
Bruker APEX-II area-detector
diffractometer
3227 independent reflections
Radiation source: fine-focus sealed tube2733 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.859, Tmax = 0.940k = 1212
9334 measured reflectionsl = 1212
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0483P)2 + 0.2339P]
where P = (Fo2 + 2Fc2)/3
3227 reflections(Δ/σ)max < 0.001
211 parametersΔρmax = 0.32 e Å3
0 restraintsΔρmin = 0.26 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
Co10.50000.50000.50000.04127 (14)
O10.57369 (18)0.29137 (13)0.46890 (13)0.0449 (3)
O20.38774 (19)0.46833 (14)0.31720 (14)0.0482 (4)
O30.7197 (2)0.55213 (17)0.37843 (17)0.0635 (5)
O40.8615 (3)0.7036 (2)0.2468 (2)0.0766 (5)
O50.6099 (3)0.7014 (2)0.2261 (2)0.0968 (7)
N10.73488 (19)0.03858 (16)0.51305 (16)0.0375 (4)
H10.690 (3)0.127 (2)0.541 (2)0.055 (6)*
N20.7305 (3)0.65297 (19)0.28048 (18)0.0531 (5)
C10.5536 (2)0.25096 (18)0.34773 (18)0.0344 (4)
C20.4577 (2)0.34398 (19)0.25737 (19)0.0359 (4)
C30.4400 (3)0.3064 (2)0.1278 (2)0.0432 (4)
H30.37790.36920.07030.052*
C40.5153 (3)0.1733 (2)0.0807 (2)0.0491 (5)
H40.50500.14910.00880.059*
C50.6033 (3)0.0792 (2)0.1652 (2)0.0465 (5)
H50.65060.00970.13400.056*
C60.6232 (2)0.11578 (18)0.30014 (19)0.0356 (4)
C70.2746 (3)0.5657 (2)0.2463 (3)0.0572 (6)
H7A0.19040.51490.22470.086*
H7B0.33200.60700.16000.086*
H7C0.22530.64070.30640.086*
C80.7140 (2)0.01535 (18)0.3868 (2)0.0382 (4)
H80.76100.07170.35110.046*
C90.8231 (2)0.05358 (19)0.6082 (2)0.0369 (4)
C100.9031 (2)0.1874 (2)0.5743 (2)0.0431 (4)
H100.90060.22050.48670.052*
C110.9867 (3)0.2714 (2)0.6724 (2)0.0453 (5)
H111.04140.36100.64920.054*
C120.9913 (2)0.2257 (2)0.8044 (2)0.0453 (5)
C130.9105 (3)0.0920 (2)0.8354 (2)0.0541 (5)
H130.91210.05920.92340.065*
C140.8270 (3)0.0054 (2)0.7384 (2)0.0505 (5)
H140.77380.08480.76100.061*
C151.0790 (3)0.3201 (3)0.9115 (2)0.0603 (6)
H15A1.17370.27850.92540.090*
H15B1.11320.41380.87760.090*
H15C1.00590.32830.99970.090*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0558 (3)0.03249 (19)0.03395 (19)0.01463 (15)0.01680 (16)0.00675 (13)
O10.0629 (9)0.0359 (6)0.0356 (6)0.0155 (6)0.0211 (6)0.0086 (5)
O20.0617 (9)0.0378 (7)0.0444 (7)0.0167 (6)0.0239 (7)0.0049 (6)
O30.0652 (11)0.0566 (9)0.0575 (9)0.0163 (8)0.0055 (8)0.0092 (7)
O40.0746 (13)0.0754 (12)0.0773 (12)0.0144 (10)0.0050 (10)0.0149 (10)
O50.1095 (18)0.0983 (15)0.0918 (15)0.0295 (13)0.0571 (14)0.0407 (12)
N10.0392 (9)0.0297 (7)0.0417 (8)0.0053 (6)0.0088 (7)0.0027 (6)
N20.0702 (14)0.0477 (10)0.0420 (9)0.0000 (9)0.0120 (9)0.0103 (8)
C10.0372 (10)0.0335 (8)0.0320 (8)0.0001 (7)0.0077 (7)0.0024 (7)
C20.0373 (10)0.0341 (9)0.0369 (9)0.0004 (7)0.0111 (8)0.0017 (7)
C30.0458 (12)0.0469 (11)0.0402 (10)0.0064 (9)0.0181 (9)0.0004 (8)
C40.0602 (14)0.0523 (12)0.0402 (10)0.0077 (10)0.0184 (10)0.0116 (9)
C50.0558 (13)0.0407 (10)0.0459 (10)0.0025 (9)0.0126 (9)0.0141 (8)
C60.0367 (10)0.0315 (8)0.0392 (9)0.0015 (7)0.0087 (8)0.0050 (7)
C70.0586 (14)0.0445 (11)0.0696 (14)0.0127 (10)0.0330 (12)0.0024 (10)
C80.0404 (10)0.0279 (8)0.0457 (10)0.0009 (7)0.0058 (8)0.0067 (7)
C90.0352 (10)0.0318 (8)0.0425 (9)0.0001 (7)0.0084 (8)0.0014 (7)
C100.0442 (11)0.0373 (10)0.0457 (10)0.0032 (8)0.0079 (9)0.0022 (8)
C110.0413 (11)0.0368 (9)0.0536 (11)0.0042 (8)0.0075 (9)0.0037 (8)
C120.0358 (11)0.0477 (11)0.0491 (11)0.0036 (8)0.0072 (9)0.0110 (9)
C130.0624 (14)0.0573 (13)0.0426 (11)0.0008 (11)0.0153 (10)0.0033 (9)
C140.0597 (14)0.0423 (10)0.0470 (11)0.0092 (9)0.0121 (10)0.0069 (8)
C150.0559 (14)0.0648 (14)0.0550 (13)0.0008 (11)0.0138 (11)0.0200 (11)
Geometric parameters (Å, º) top
Co1—O1i2.0118 (13)C5—C61.413 (3)
Co1—O12.0118 (13)C5—H50.9300
Co1—O3i2.0885 (18)C6—C81.417 (3)
Co1—O32.0885 (18)C7—H7A0.9600
Co1—O2i2.1815 (14)C7—H7B0.9600
Co1—O22.1815 (14)C7—H7C0.9600
O1—C11.302 (2)C8—H80.9300
O2—C21.368 (2)C9—C141.377 (3)
O2—C71.427 (2)C9—C101.383 (3)
O3—N21.270 (2)C10—C111.382 (3)
O4—N21.230 (3)C10—H100.9300
O5—N21.218 (3)C11—C121.386 (3)
N1—C81.296 (2)C11—H110.9300
N1—C91.418 (2)C12—C131.378 (3)
N1—H10.91 (2)C12—C151.504 (3)
C1—C61.410 (2)C13—C141.386 (3)
C1—C21.428 (2)C13—H130.9300
C2—C31.362 (3)C14—H140.9300
C3—C41.403 (3)C15—H15A0.9600
C3—H30.9300C15—H15B0.9600
C4—C51.360 (3)C15—H15C0.9600
C4—H40.9300
O1i—Co1—O1180.0C4—C5—H5119.8
O1i—Co1—O3i89.36 (7)C6—C5—H5119.8
O1—Co1—O3i90.64 (7)C1—C6—C5120.26 (17)
O1i—Co1—O390.64 (7)C1—C6—C8120.42 (16)
O1—Co1—O389.36 (7)C5—C6—C8119.32 (16)
O3i—Co1—O3180.0O2—C7—H7A109.5
O1i—Co1—O2i77.00 (6)O2—C7—H7B109.5
O1—Co1—O2i103.00 (5)H7A—C7—H7B109.5
O3i—Co1—O2i94.28 (7)O2—C7—H7C109.5
O3—Co1—O2i85.72 (7)H7A—C7—H7C109.5
O1i—Co1—O2103.00 (5)H7B—C7—H7C109.5
O1—Co1—O277.00 (5)N1—C8—C6123.41 (16)
O3i—Co1—O285.72 (7)N1—C8—H8118.3
O3—Co1—O294.28 (7)C6—C8—H8118.3
O2i—Co1—O2180.000 (1)C14—C9—C10120.09 (18)
C1—O1—Co1115.67 (11)C14—C9—N1117.52 (16)
C2—O2—C7119.17 (15)C10—C9—N1122.39 (17)
C2—O2—Co1111.29 (10)C11—C10—C9119.16 (19)
C7—O2—Co1128.91 (13)C11—C10—H10120.4
N2—O3—Co1124.88 (15)C9—C10—H10120.4
C8—N1—C9128.09 (15)C10—C11—C12121.79 (18)
C8—N1—H1114.2 (15)C10—C11—H11119.1
C9—N1—H1117.6 (15)C12—C11—H11119.1
O5—N2—O4121.4 (2)C13—C12—C11117.84 (18)
O5—N2—O3119.6 (2)C13—C12—C15121.0 (2)
O4—N2—O3118.9 (2)C11—C12—C15121.12 (19)
O1—C1—C6122.42 (16)C12—C13—C14121.4 (2)
O1—C1—C2120.33 (15)C12—C13—H13119.3
C6—C1—C2117.24 (16)C14—C13—H13119.3
C3—C2—O2126.06 (16)C9—C14—C13119.70 (19)
C3—C2—C1121.44 (17)C9—C14—H14120.2
O2—C2—C1112.49 (15)C13—C14—H14120.2
C2—C3—C4120.18 (18)C12—C15—H15A109.5
C2—C3—H3119.9C12—C15—H15B109.5
C4—C3—H3119.9H15A—C15—H15B109.5
C5—C4—C3120.39 (18)C12—C15—H15C109.5
C5—C4—H4119.8H15A—C15—H15C109.5
C3—C4—H4119.8H15B—C15—H15C109.5
C4—C5—C6120.41 (18)
O3i—Co1—O1—C199.71 (15)C6—C1—C2—O2176.23 (16)
O3—Co1—O1—C180.29 (15)O2—C2—C3—C4178.25 (19)
O2i—Co1—O1—C1165.75 (14)C1—C2—C3—C40.7 (3)
O2—Co1—O1—C114.25 (14)C2—C3—C4—C51.5 (3)
O1i—Co1—O2—C2164.21 (12)C3—C4—C5—C61.5 (3)
O1—Co1—O2—C215.79 (12)O1—C1—C6—C5177.46 (19)
O3i—Co1—O2—C2107.44 (13)C2—C1—C6—C52.9 (3)
O3—Co1—O2—C272.56 (13)O1—C1—C6—C82.4 (3)
O1i—Co1—O2—C76.42 (19)C2—C1—C6—C8177.29 (17)
O1—Co1—O2—C7173.58 (19)C4—C5—C6—C10.8 (3)
O3i—Co1—O2—C781.93 (19)C4—C5—C6—C8179.4 (2)
O3—Co1—O2—C798.07 (19)C9—N1—C8—C6179.84 (18)
O1i—Co1—O3—N246.74 (17)C1—C6—C8—N11.9 (3)
O1—Co1—O3—N2133.26 (17)C5—C6—C8—N1178.28 (19)
O2i—Co1—O3—N2123.65 (17)C8—N1—C9—C14179.4 (2)
O2—Co1—O3—N256.35 (17)C8—N1—C9—C100.4 (3)
Co1—O3—N2—O519.6 (3)C14—C9—C10—C110.2 (3)
Co1—O3—N2—O4157.40 (16)N1—C9—C10—C11179.98 (18)
Co1—O1—C1—C6169.20 (14)C9—C10—C11—C120.7 (3)
Co1—O1—C1—C211.1 (2)C10—C11—C12—C130.6 (3)
C7—O2—C2—C35.4 (3)C10—C11—C12—C15178.3 (2)
Co1—O2—C2—C3166.25 (17)C11—C12—C13—C140.0 (3)
C7—O2—C2—C1173.62 (18)C15—C12—C13—C14178.8 (2)
Co1—O2—C2—C114.7 (2)C10—C9—C14—C130.3 (3)
O1—C1—C2—C3177.47 (18)N1—C9—C14—C13179.5 (2)
C6—C1—C2—C32.8 (3)C12—C13—C14—C90.4 (4)
O1—C1—C2—O23.4 (3)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O10.91 (2)1.84 (2)2.597 (2)139 (2)
 

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