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In the title centrosymmetric mononuclear cobalt(II) complex, [Co(C20H25N2O)2]·4H2O, the CoII atom is six-coordinated by two O and four N atoms from the two Schiff base ligands, forming a very slightly disorted octa­hedral coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806014978/lh2055sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806014978/lh2055Isup2.hkl
Contains datablock I

CCDC reference: 608459

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • Some non-H atoms missing
  • R factor = 0.069
  • wR factor = 0.188
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.88 PLAT420_ALERT_2_B D-H Without Acceptor O3 - H3A ... ? PLAT420_ALERT_2_B D-H Without Acceptor O3 - H3B ... ?
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 749.83 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 40.00 480.44 H 1.01 56.00 56.45 N 14.01 4.00 56.03 O 16.00 5.00 79.99 Co 58.93 1.00 58.93 Calculated formula weight 731.84 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 749.83 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2 ... ? PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 46.00 A   3
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C40 H58 Co1 N4 O6 Atom count from the _atom_site data: C40 H56 Co1 N4 O5 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C40 H58 Co N4 O6 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 160.00 160.00 0.00 H 232.00 224.00 8.00 Co 4.00 4.00 0.00 N 16.00 16.00 0.00 O 24.00 20.00 4.00
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Bis{1-[3-(cyclohexylamino)propyliminomethyl]naphth-2-olato}cobalt(II) tetrahydrate top
Crystal data top
[Co(C20H25N2O)2]·4H2OF(000) = 1604
Mr = 749.83Dx = 1.290 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 1775 reflections
a = 21.192 (4) Åθ = 2.4–24.9°
b = 9.115 (2) ŵ = 0.50 mm1
c = 22.426 (5) ÅT = 298 K
β = 116.939 (4)°Block, red
V = 3861.9 (14) Å30.23 × 0.21 × 0.20 mm
Z = 4
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
3871 independent reflections
Radiation source: fine-focus sealed tube2573 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.046
ω scansθmax = 26.5°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2326
Tmin = 0.895, Tmax = 0.908k = 1110
10625 measured reflectionsl = 2825
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)] = 0.069Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.188H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.1043P)2]
where P = (Fo2 + 2Fc2)/3
3871 reflections(Δ/σ)max < 0.001
241 parametersΔρmax = 1.47 e Å3
7 restraintsΔρmin = 0.30 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
Co10.25000.25000.00000.0382 (2)
O10.22707 (14)0.3377 (3)0.06384 (11)0.0478 (6)
O20.50000.1135 (6)0.25000.0813 (15)
O30.9267 (3)0.1624 (14)0.7950 (3)0.226 (5)
N10.15202 (16)0.2537 (3)0.06473 (14)0.0453 (7)
N20.23559 (18)0.0495 (3)0.02947 (16)0.0531 (8)
C10.12014 (19)0.4565 (4)0.01392 (19)0.0468 (9)
C20.1771 (2)0.4339 (4)0.05013 (18)0.0448 (9)
C30.1796 (2)0.5188 (5)0.1047 (2)0.0558 (10)
H30.21550.50220.14760.067*
C40.1307 (3)0.6225 (5)0.0947 (2)0.0631 (12)
H40.13290.67400.13140.076*
C50.0764 (2)0.6559 (4)0.0309 (2)0.0570 (11)
C60.0290 (3)0.7734 (5)0.0203 (3)0.0742 (14)
H60.03250.82830.05660.089*
C70.0212 (3)0.8072 (6)0.0416 (4)0.0886 (17)
H70.05240.88420.04770.106*
C80.0263 (3)0.7266 (5)0.0963 (3)0.0834 (17)
H80.06080.75100.13890.100*
C90.0185 (2)0.6122 (5)0.0884 (3)0.0643 (12)
H90.01420.56000.12570.077*
C100.0709 (2)0.5727 (4)0.0248 (2)0.0504 (9)
C110.1069 (2)0.3502 (4)0.06489 (18)0.0455 (9)
H110.06220.35000.10130.055*
C120.1255 (2)0.1371 (4)0.11548 (19)0.0526 (10)
H12A0.14680.14780.14550.063*
H12B0.07470.14720.14170.063*
C130.1420 (3)0.0128 (5)0.0844 (2)0.0743 (14)
H13A0.09950.07190.10530.089*
H13B0.17720.05740.09510.089*
C140.1683 (2)0.0206 (5)0.0113 (2)0.0628 (12)
H14A0.13300.02330.00060.075*
H14B0.17220.12320.00130.075*
C150.2650 (2)0.0227 (4)0.10389 (17)0.0444 (8)
H150.30150.09710.12630.053*
C160.2125 (2)0.0370 (5)0.1314 (2)0.0592 (11)
H16A0.17550.03610.11120.071*
H16B0.19070.13340.12100.071*
C170.2508 (3)0.0154 (6)0.2069 (2)0.0718 (13)
H17A0.28540.09290.22690.086*
H17B0.21690.02250.22480.086*
C180.2877 (3)0.1321 (5)0.2258 (2)0.0778 (15)
H18A0.31360.13970.27410.093*
H18B0.25270.20990.20990.093*
C190.3380 (3)0.1500 (5)0.1958 (2)0.0783 (15)
H19A0.35780.24830.20500.094*
H19B0.37680.08100.21670.094*
C200.3018 (2)0.1246 (4)0.1205 (2)0.0580 (11)
H20A0.33660.12830.10380.070*
H20B0.26740.20180.09880.070*
H20.256 (2)0.019 (4)0.015 (2)0.080*
H3B0.8826 (8)0.146 (5)0.7747 (18)0.080*
H3A0.944 (2)0.132 (5)0.8347 (10)0.080*
H2A0.5250 (12)0.159 (2)0.2362 (14)0.010 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0468 (4)0.0252 (4)0.0331 (3)0.0028 (3)0.0096 (3)0.0017 (3)
O10.0590 (16)0.0380 (14)0.0393 (13)0.0079 (12)0.0159 (11)0.0010 (11)
O20.075 (3)0.089 (4)0.042 (2)0.0000.007 (2)0.000
O30.104 (4)0.484 (15)0.084 (3)0.038 (6)0.039 (3)0.003 (6)
N10.0531 (17)0.0359 (16)0.0370 (15)0.0000 (14)0.0117 (13)0.0047 (12)
N20.070 (2)0.0320 (17)0.0476 (17)0.0073 (15)0.0176 (16)0.0002 (14)
C10.046 (2)0.0344 (19)0.055 (2)0.0020 (16)0.0192 (17)0.0022 (16)
C20.054 (2)0.0330 (19)0.0478 (19)0.0066 (16)0.0233 (17)0.0043 (15)
C30.070 (3)0.053 (2)0.050 (2)0.002 (2)0.032 (2)0.0034 (18)
C40.076 (3)0.056 (3)0.076 (3)0.010 (2)0.051 (3)0.013 (2)
C50.053 (2)0.043 (2)0.089 (3)0.0067 (18)0.045 (2)0.009 (2)
C60.057 (3)0.061 (3)0.115 (4)0.001 (2)0.048 (3)0.018 (3)
C70.063 (3)0.062 (3)0.144 (5)0.010 (3)0.049 (4)0.019 (4)
C80.052 (3)0.058 (3)0.123 (5)0.010 (2)0.025 (3)0.000 (3)
C90.050 (2)0.051 (3)0.087 (3)0.0047 (19)0.027 (2)0.010 (2)
C100.045 (2)0.039 (2)0.071 (3)0.0040 (16)0.030 (2)0.0036 (19)
C110.043 (2)0.038 (2)0.0453 (19)0.0013 (16)0.0116 (16)0.0038 (16)
C120.057 (2)0.043 (2)0.0422 (19)0.0031 (17)0.0086 (16)0.0093 (16)
C130.090 (3)0.045 (2)0.059 (3)0.015 (2)0.008 (2)0.009 (2)
C140.070 (3)0.044 (2)0.054 (2)0.019 (2)0.010 (2)0.0036 (18)
C150.056 (2)0.0342 (19)0.0403 (18)0.0045 (16)0.0195 (16)0.0035 (15)
C160.066 (3)0.050 (2)0.059 (2)0.013 (2)0.026 (2)0.0002 (19)
C170.091 (3)0.069 (3)0.061 (3)0.006 (3)0.040 (3)0.002 (2)
C180.114 (4)0.066 (3)0.044 (2)0.001 (3)0.028 (2)0.009 (2)
C190.094 (4)0.059 (3)0.067 (3)0.029 (3)0.024 (3)0.018 (2)
C200.068 (3)0.042 (2)0.064 (2)0.0150 (19)0.030 (2)0.0101 (18)
Geometric parameters (Å, º) top
Co1—O1i1.886 (2)C8—H80.9300
Co1—O11.886 (2)C9—C101.401 (6)
Co1—N1i1.921 (3)C9—H90.9300
Co1—N11.921 (3)C11—H110.9300
Co1—N2i2.013 (3)C12—C131.501 (6)
Co1—N22.013 (3)C12—H12A0.9700
O1—C21.300 (4)C12—H12B0.9700
O2—H2A0.84 (3)C13—C141.474 (6)
O3—H3B0.85 (3)C13—H13A0.9700
O3—H3A0.843 (10)C13—H13B0.9700
N1—C111.298 (5)C14—H14A0.9700
N1—C121.471 (4)C14—H14B0.9700
N2—C141.449 (5)C15—C161.501 (6)
N2—C151.514 (5)C15—C201.512 (5)
N2—H20.90 (4)C15—H150.9800
C1—C21.411 (5)C16—C171.524 (6)
C1—C111.426 (5)C16—H16A0.9700
C1—C101.428 (5)C16—H16B0.9700
C2—C31.427 (5)C17—C181.516 (7)
C3—C41.346 (6)C17—H17A0.9700
C3—H30.9300C17—H17B0.9700
C4—C51.404 (7)C18—C191.506 (8)
C4—H40.9300C18—H18A0.9700
C5—C61.413 (6)C18—H18B0.9700
C5—C101.420 (6)C19—C201.523 (7)
C6—C71.347 (9)C19—H19A0.9700
C6—H60.9300C19—H19B0.9700
C7—C81.390 (9)C20—H20A0.9700
C7—H70.9300C20—H20B0.9700
C8—C91.368 (6)
O1i—Co1—O1180N1—C11—H11117.2
O1i—Co1—N1i90.23 (12)C1—C11—H11117.2
O1—Co1—N1i89.77 (12)N1—C12—C13111.8 (3)
O1i—Co1—N189.77 (12)N1—C12—H12A109.3
O1—Co1—N190.23 (12)C13—C12—H12A109.3
N1i—Co1—N1180N1—C12—H12B109.3
O1i—Co1—N2i90.35 (12)C13—C12—H12B109.3
O1—Co1—N2i89.65 (12)H12A—C12—H12B107.9
N1i—Co1—N2i89.50 (13)C14—C13—C12116.8 (4)
N1—Co1—N2i90.50 (13)C14—C13—H13A108.1
O1i—Co1—N289.65 (12)C12—C13—H13A108.1
O1—Co1—N290.35 (12)C14—C13—H13B108.1
N1i—Co1—N290.50 (13)C12—C13—H13B108.1
N1—Co1—N289.50 (13)H13A—C13—H13B107.3
N2i—Co1—N2180.0N2—C14—C13116.6 (4)
C2—O1—Co1124.7 (2)N2—C14—H14A108.1
H3B—O3—H3A111 (3)C13—C14—H14A108.1
C11—N1—C12117.7 (3)N2—C14—H14B108.1
C11—N1—Co1123.8 (2)C13—C14—H14B108.1
C12—N1—Co1118.4 (2)H14A—C14—H14B107.3
C14—N2—C15114.9 (3)C16—C15—C20111.8 (3)
C14—N2—Co1116.5 (2)C16—C15—N2115.3 (3)
C15—N2—Co1117.5 (2)C20—C15—N2108.9 (3)
C14—N2—H288 (3)C16—C15—H15106.8
C15—N2—H2105 (3)C20—C15—H15106.8
Co1—N2—H2110 (3)N2—C15—H15106.8
C2—C1—C11118.9 (3)C15—C16—C17108.9 (4)
C2—C1—C10120.2 (3)C15—C16—H16A109.9
C11—C1—C10120.3 (3)C17—C16—H16A109.9
O1—C2—C1124.6 (3)C15—C16—H16B109.9
O1—C2—C3116.9 (3)C17—C16—H16B109.9
C1—C2—C3118.5 (4)H16A—C16—H16B108.3
C4—C3—C2120.7 (4)C18—C17—C16111.9 (4)
C4—C3—H3119.6C18—C17—H17A109.2
C2—C3—H3119.6C16—C17—H17A109.2
C3—C4—C5122.4 (4)C18—C17—H17B109.2
C3—C4—H4118.8C16—C17—H17B109.2
C5—C4—H4118.8H17A—C17—H17B107.9
C4—C5—C6121.9 (4)C19—C18—C17110.6 (4)
C4—C5—C10118.9 (4)C19—C18—H18A109.5
C6—C5—C10119.2 (4)C17—C18—H18A109.5
C7—C6—C5121.1 (5)C19—C18—H18B109.5
C7—C6—H6119.4C17—C18—H18B109.5
C5—C6—H6119.4H18A—C18—H18B108.1
C6—C7—C8119.8 (5)C18—C19—C20112.0 (4)
C6—C7—H7120.1C18—C19—H19A109.2
C8—C7—H7120.1C20—C19—H19A109.2
C9—C8—C7121.2 (6)C18—C19—H19B109.2
C9—C8—H8119.4C20—C19—H19B109.2
C7—C8—H8119.4H19A—C19—H19B107.9
C8—C9—C10120.7 (5)C15—C20—C19110.7 (3)
C8—C9—H9119.6C15—C20—H20A109.5
C10—C9—H9119.6C19—C20—H20A109.5
C9—C10—C5118.0 (4)C15—C20—H20B109.5
C9—C10—C1123.0 (4)C19—C20—H20B109.5
C5—C10—C1119.0 (4)H20A—C20—H20B108.1
N1—C11—C1125.5 (3)
Symmetry code: (i) x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2A···O3ii0.84 (3)2.20 (2)3.003 (11)162 (2)
Symmetry code: (ii) x+3/2, y+1/2, z+1.
 

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