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The reaction of cobalt(II) acetate with 4-cyano­benzoic acid and 3-amino­pyridine gave the title centrosymmetric complex, [Co(C8H4NO2)2(C5H6N2)2(H2O)2]·2H2O. The coordination geometry around the CoII ion is distorted octahedral, and the 4-cyano­benzoate and 3-amino­pyridine ligands act in a monodentate fashion. The hydrogen bonds among the water mol­ecules and cyano and amino groups ensure a two-dimensional hydrogen-bonding architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026709/ob6324sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026709/ob6324Isup2.hkl
Contains datablock I

CCDC reference: 227775

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.041
  • wR factor = 0.078
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.98
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 8 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C8 = 1.44 Ang.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 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, 1997); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Co(C8H4NO2)2(C5H6N2)2(H2O)2]·2H2OZ = 1
Mr = 611.47F(000) = 317
Triclinic, P1Dx = 1.487 Mg m3
a = 7.2359 (11) ÅMo Kα radiation, λ = 0.71073 Å
b = 7.7367 (11) ÅCell parameters from 1267 reflections
c = 13.2036 (19) Åθ = 5.5–52.1°
α = 82.309 (3)°µ = 0.69 mm1
β = 76.268 (3)°T = 293 K
γ = 72.365 (2)°Plate, purple
V = 682.76 (17) Å30.30 × 0.15 × 0.07 mm
Data collection top
CCD area detector
diffractometer
2824 independent reflections
Radiation source: fine-focus sealed tube2360 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
φ and ω scansθmax = 26.8°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 99
Tmin = 0.805, Tmax = 0.960k = 99
3999 measured reflectionsl = 168
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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.078All H-atom parameters refined
S = 0.94 w = 1/[σ2(Fo2) + (0.0241P)2]
where P = (Fo2 + 2Fc2)/3
2824 reflections(Δ/σ)max < 0.001
243 parametersΔρmax = 0.46 e Å3
0 restraintsΔρmin = 0.28 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
Co0.00000.50001.00000.02490 (14)
O10.1745 (2)0.5646 (2)0.85928 (11)0.0328 (4)
O20.0370 (2)0.6649 (2)0.75114 (13)0.0419 (4)
O30.2375 (2)0.4694 (2)1.07516 (14)0.0321 (4)
O40.7688 (4)0.0495 (4)0.70500 (19)0.0665 (7)
N10.1228 (3)0.2187 (2)0.96200 (15)0.0293 (4)
N20.3739 (3)0.2206 (3)1.0805 (2)0.0369 (5)
N30.9115 (4)0.7672 (3)0.39387 (19)0.0672 (8)
C10.1328 (4)0.6222 (3)0.77109 (18)0.0318 (6)
C20.3039 (3)0.6424 (3)0.68369 (17)0.0297 (5)
C30.4965 (4)0.5757 (3)0.69851 (19)0.0360 (6)
C40.6531 (4)0.6045 (4)0.6227 (2)0.0400 (6)
C50.6176 (4)0.7001 (3)0.52967 (18)0.0362 (6)
C60.4270 (4)0.7622 (4)0.5123 (2)0.0431 (7)
C70.2716 (4)0.7323 (3)0.58881 (19)0.0383 (6)
C80.7810 (4)0.7372 (4)0.4527 (2)0.0468 (7)
C90.1934 (3)0.0872 (3)1.03063 (19)0.0294 (5)
C100.3080 (3)0.0854 (3)1.00416 (18)0.0292 (5)
C110.3508 (4)0.1229 (3)0.9006 (2)0.0378 (6)
C120.2763 (4)0.0102 (3)0.8296 (2)0.0395 (6)
C130.1632 (4)0.1772 (3)0.8620 (2)0.0351 (6)
H10.518 (3)0.509 (3)0.7603 (16)0.027 (6)*
H20.783 (3)0.561 (3)0.6326 (17)0.038 (7)*
H30.403 (3)0.822 (3)0.4502 (19)0.047 (8)*
H40.144 (3)0.778 (3)0.5788 (15)0.025 (6)*
H50.162 (3)0.118 (3)1.0999 (16)0.027 (6)*
H60.433 (3)0.243 (3)0.8822 (16)0.037 (6)*
H70.300 (3)0.012 (3)0.7578 (17)0.033 (6)*
H80.112 (3)0.275 (3)0.8123 (16)0.030 (6)*
H90.360 (4)0.188 (3)1.143 (2)0.047 (9)*
H100.492 (4)0.285 (3)1.0577 (18)0.041 (8)*
H110.188 (4)0.426 (4)1.138 (2)0.074 (11)*
H120.263 (4)0.561 (4)1.0836 (19)0.047 (9)*
H130.860 (5)0.090 (4)0.675 (3)0.085 (14)*
H140.823 (6)0.056 (5)0.708 (3)0.122 (19)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0253 (2)0.0219 (2)0.0274 (3)0.00679 (18)0.00673 (19)0.00115 (18)
O10.0371 (9)0.0371 (9)0.0261 (9)0.0152 (7)0.0065 (7)0.0022 (7)
O20.0371 (10)0.0527 (11)0.0390 (10)0.0188 (8)0.0116 (8)0.0071 (8)
O30.0334 (10)0.0292 (10)0.0373 (11)0.0127 (8)0.0123 (8)0.0033 (8)
O40.0606 (16)0.0679 (18)0.0645 (16)0.0178 (14)0.0118 (12)0.0151 (13)
N10.0318 (11)0.0242 (10)0.0324 (11)0.0075 (8)0.0082 (9)0.0018 (8)
N20.0340 (13)0.0283 (12)0.0474 (16)0.0074 (10)0.0115 (12)0.0028 (11)
N30.0548 (17)0.0765 (18)0.0573 (17)0.0192 (14)0.0048 (13)0.0118 (14)
C10.0395 (15)0.0264 (12)0.0316 (14)0.0126 (11)0.0065 (11)0.0027 (10)
C20.0381 (14)0.0277 (12)0.0256 (13)0.0121 (10)0.0071 (11)0.0019 (10)
C30.0421 (15)0.0393 (14)0.0250 (14)0.0091 (12)0.0094 (12)0.0023 (11)
C40.0325 (15)0.0481 (16)0.0370 (16)0.0066 (12)0.0079 (12)0.0043 (12)
C50.0374 (14)0.0389 (14)0.0307 (14)0.0123 (11)0.0008 (11)0.0037 (11)
C60.0492 (17)0.0491 (17)0.0269 (15)0.0123 (13)0.0083 (13)0.0090 (12)
C70.0348 (15)0.0455 (16)0.0342 (15)0.0099 (12)0.0107 (12)0.0018 (12)
C80.0450 (17)0.0514 (17)0.0374 (16)0.0109 (14)0.0032 (13)0.0037 (13)
C90.0285 (13)0.0301 (13)0.0312 (14)0.0115 (10)0.0057 (11)0.0011 (11)
C100.0258 (12)0.0249 (12)0.0398 (15)0.0102 (10)0.0107 (11)0.0017 (10)
C110.0369 (15)0.0269 (13)0.0488 (17)0.0048 (11)0.0087 (12)0.0098 (12)
C120.0514 (17)0.0354 (14)0.0318 (16)0.0101 (12)0.0079 (13)0.0087 (12)
C130.0413 (15)0.0289 (13)0.0373 (15)0.0110 (11)0.0136 (12)0.0024 (11)
Geometric parameters (Å, º) top
Co—O12.0777 (14)C2—C31.383 (3)
Co—O1i2.0777 (14)C2—C71.384 (3)
Co—O32.1202 (16)C3—C41.374 (3)
Co—O3i2.1202 (16)C3—H10.92 (2)
Co—N12.1646 (17)C4—C51.384 (3)
Co—N1i2.1646 (17)C4—H20.93 (2)
O1—C11.262 (2)C5—C61.380 (3)
O2—C11.254 (3)C5—C81.439 (3)
O3—H110.88 (3)C6—C71.377 (3)
O3—H120.81 (3)C6—H30.91 (2)
O4—H130.81 (3)C7—H40.92 (2)
O4—H140.79 (4)C9—C101.382 (3)
N1—C91.333 (3)C9—H50.93 (2)
N1—C131.344 (3)C10—C111.378 (3)
N2—C101.408 (3)C11—C121.369 (3)
N2—H90.86 (3)C11—H60.97 (2)
N2—H100.85 (2)C12—C131.365 (3)
N3—C81.133 (3)C12—H70.95 (2)
C1—C21.510 (3)C13—H80.97 (2)
O1—Co—O1i180.0C4—C3—C2121.1 (2)
O1—Co—O389.44 (7)C4—C3—H1120.5 (13)
O1i—Co—O390.56 (7)C2—C3—H1118.4 (13)
O1—Co—O3i90.56 (7)C3—C4—C5119.5 (2)
O1i—Co—O3i89.44 (7)C3—C4—H2121.4 (14)
O3—Co—O3i180.0C5—C4—H2119.1 (14)
O1—Co—N187.02 (6)C6—C5—C4120.2 (2)
O1i—Co—N192.98 (6)C6—C5—C8120.7 (2)
O3—Co—N189.01 (7)C4—C5—C8119.1 (2)
O3i—Co—N190.99 (7)C7—C6—C5119.8 (2)
O1—Co—N1i92.98 (6)C7—C6—H3119.7 (15)
O1i—Co—N1i87.02 (6)C5—C6—H3120.5 (15)
O3—Co—N1i90.99 (7)C6—C7—C2120.7 (2)
O3i—Co—N1i89.01 (7)C6—C7—H4120.1 (13)
N1—Co—N1i180.00 (10)C2—C7—H4119.1 (13)
C1—O1—Co131.16 (15)N3—C8—C5178.4 (3)
Co—O3—H1199.5 (19)N1—C9—C10123.8 (2)
Co—O3—H12117.5 (18)N1—C9—H5115.9 (13)
H11—O3—H12107 (2)C10—C9—H5120.3 (13)
H13—O4—H14101 (3)C11—C10—C9117.7 (2)
C9—N1—C13117.1 (2)C11—C10—N2120.9 (2)
C9—N1—Co122.22 (16)C9—C10—N2121.3 (2)
C13—N1—Co119.57 (15)C12—C11—C10119.0 (2)
C10—N2—H9118.0 (17)C12—C11—H6123.5 (12)
C10—N2—H10110.7 (16)C10—C11—H6117.5 (12)
H9—N2—H10112 (2)C13—C12—C11119.8 (2)
O2—C1—O1125.5 (2)C13—C12—H7119.2 (13)
O2—C1—C2118.3 (2)C11—C12—H7121.0 (13)
O1—C1—C2116.2 (2)N1—C13—C12122.5 (2)
C3—C2—C7118.8 (2)N1—C13—H8116.5 (12)
C3—C2—C1120.2 (2)C12—C13—H8120.9 (12)
C7—C2—C1121.0 (2)
O3—Co—O1—C1171.73 (18)C2—C3—C4—C50.7 (4)
O3i—Co—O1—C18.27 (18)C3—C4—C5—C61.5 (4)
N1—Co—O1—C199.23 (18)C3—C4—C5—C8177.1 (2)
O1—Co—N1—C9132.37 (17)C4—C5—C6—C71.4 (4)
O1i—Co—N1—C947.63 (17)C8—C5—C6—C7177.1 (2)
O3—Co—N1—C942.88 (17)C5—C6—C7—C20.8 (4)
O3i—Co—N1—C9137.12 (17)C3—C2—C7—C63.0 (4)
O1—Co—N1—C1335.35 (18)C1—C2—C7—C6175.0 (2)
O1i—Co—N1—C13144.65 (18)C13—N1—C9—C101.6 (3)
O3—Co—N1—C13124.85 (18)Co—N1—C9—C10166.38 (17)
O3i—Co—N1—C1355.15 (18)N1—C9—C10—C110.2 (4)
Co—O1—C1—O24.7 (3)N1—C9—C10—N2178.2 (2)
Co—O1—C1—C2176.00 (13)C9—C10—C11—C120.9 (4)
O2—C1—C2—C3171.7 (2)N2—C10—C11—C12177.1 (2)
O1—C1—C2—C38.9 (3)C10—C11—C12—C130.6 (4)
O2—C1—C2—C710.3 (3)C9—N1—C13—C122.0 (3)
O1—C1—C2—C7169.1 (2)Co—N1—C13—C12166.36 (19)
C7—C2—C3—C42.9 (4)C11—C12—C13—N10.9 (4)
C1—C2—C3—C4175.1 (2)
Symmetry code: (i) x, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H11···O2i0.88 (3)1.81 (3)2.672 (2)165 (3)
O3—H12···N2ii0.81 (3)2.07 (3)2.871 (3)169 (2)
O4—H13···N3iii0.81 (3)2.22 (4)3.021 (4)172 (3)
O4—H14···O2iv0.79 (4)2.15 (4)2.931 (3)168 (4)
Symmetry codes: (i) x, y+1, z+2; (ii) x, y+1, z; (iii) x+2, y+1, z+1; (iv) x+1, y1, z.
 

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