Download citation
Download citation
link to html
In the title mononuclear complex, [Co(NCS)2(C5H5NO2)2(H2O)2], the six-coordinated CoII atom lies on an inversion center. In the crystal structure, inter­molecular O—H...O (H...O = 1.85–2.01 Å) and O—H...S (H...S = 2.40 Å) hydrogen bonds link mol­ecules into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022185/lh2098sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022185/lh2098Isup2.hkl
Contains datablock I

CCDC reference: 613776

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.027
  • wR factor = 0.069
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 - N2 .. 5.41 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Diaquabis(3-hydroxypyridine N-oxide)dithiocyanatocobalt(II) top
Crystal data top
[Co(NCS)2(C5H5NO2)2(H2O)2]F(000) = 442
Mr = 433.32Dx = 1.595 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2594 reflections
a = 5.3123 (10) Åθ = 2.2–27.8°
b = 14.199 (3) ŵ = 1.22 mm1
c = 12.063 (2) ÅT = 298 K
β = 97.347 (2)°Prism, red
V = 902.4 (3) Å30.45 × 0.21 × 0.18 mm
Z = 2
Data collection top
Bruker SMART APEX CCD
diffractometer
1773 independent reflections
Radiation source: fine-focus sealed tube1607 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 26.0°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 56
Tmin = 0.610, Tmax = 0.811k = 1715
4829 measured reflectionsl = 1414
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)] = 0.027H-atom parameters constrained
wR(F2) = 0.069 w = 1/[σ2(Fo2) + (0.0337P)2 + 0.1913P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.007
1773 reflectionsΔρmax = 0.24 e Å3
117 parametersΔρmin = 0.23 e Å3
4 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0067 (17)
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
Co10.50000.50000.00000.02593 (13)
S10.10395 (12)0.66278 (4)0.33333 (4)0.05287 (19)
O30.2052 (2)0.39895 (8)0.01497 (10)0.0336 (3)
H60.05440.40870.04260.050*
H70.20830.35790.03570.050*
O10.2890 (2)0.58413 (9)0.09335 (10)0.0373 (3)
N10.3673 (3)0.60268 (10)0.20117 (12)0.0314 (3)
N20.3264 (3)0.56728 (11)0.14318 (13)0.0372 (4)
O20.8301 (3)0.74780 (12)0.36363 (13)0.0596 (5)
H20.89670.76050.30780.089*
C10.5579 (3)0.66359 (13)0.22603 (15)0.0342 (4)
H10.63660.69080.16930.041*
C60.2385 (3)0.60717 (12)0.22197 (14)0.0308 (4)
C20.6371 (4)0.68590 (14)0.33622 (16)0.0408 (5)
C30.5187 (5)0.64650 (18)0.41881 (18)0.0579 (6)
H3A0.56940.66140.49340.069*
C40.3231 (5)0.58449 (19)0.38962 (19)0.0653 (7)
H40.23960.55740.44490.078*
C50.2499 (4)0.56222 (16)0.27988 (18)0.0493 (5)
H50.11960.51930.26050.059*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.02071 (19)0.0312 (2)0.0248 (2)0.00174 (13)0.00119 (13)0.00012 (12)
S10.0561 (4)0.0600 (4)0.0387 (3)0.0014 (3)0.0088 (3)0.0183 (2)
O30.0235 (6)0.0391 (7)0.0364 (7)0.0021 (5)0.0029 (5)0.0080 (5)
O10.0247 (7)0.0515 (8)0.0337 (7)0.0053 (6)0.0049 (5)0.0139 (6)
N10.0254 (8)0.0342 (8)0.0338 (8)0.0027 (6)0.0003 (6)0.0085 (6)
N20.0332 (9)0.0414 (9)0.0351 (8)0.0036 (7)0.0031 (7)0.0046 (7)
O20.0521 (10)0.0698 (11)0.0567 (9)0.0218 (8)0.0062 (8)0.0314 (8)
C10.0303 (10)0.0351 (10)0.0373 (10)0.0016 (8)0.0048 (8)0.0081 (8)
C60.0275 (9)0.0340 (9)0.0300 (8)0.0017 (7)0.0004 (7)0.0002 (7)
C20.0378 (11)0.0428 (11)0.0407 (10)0.0018 (9)0.0010 (9)0.0155 (9)
C30.0660 (16)0.0723 (16)0.0343 (11)0.0097 (13)0.0026 (11)0.0108 (11)
C40.0740 (18)0.0814 (18)0.0426 (12)0.0225 (15)0.0161 (12)0.0018 (12)
C50.0479 (13)0.0512 (13)0.0497 (12)0.0170 (10)0.0095 (10)0.0049 (10)
Geometric parameters (Å, º) top
Co1—O1i2.0675 (12)N2—C61.153 (2)
Co1—O12.0675 (12)O2—C21.359 (2)
Co1—N2i2.0829 (15)O2—H20.8200
Co1—N22.0829 (15)C1—C21.379 (3)
Co1—O32.1148 (12)C1—H10.9300
Co1—O3i2.1148 (12)C2—C31.365 (3)
S1—C61.6411 (18)C3—C41.373 (3)
O3—H60.8390C3—H3A0.9300
O3—H70.8425C4—C51.368 (3)
O1—N11.3401 (18)C4—H40.9300
N1—C51.331 (3)C5—H50.9300
N1—C11.336 (2)
O1i—Co1—O1180C5—N1—O1119.45 (16)
O1i—Co1—N2i88.46 (6)C1—N1—O1118.53 (15)
O1—Co1—N2i91.54 (6)C6—N2—Co1177.14 (15)
O1i—Co1—N291.54 (6)C2—O2—H2109.5
O1—Co1—N288.46 (6)N1—C1—C2119.62 (18)
N2i—Co1—N2180N1—C1—H1120.2
O1i—Co1—O390.50 (5)C2—C1—H1120.2
O1—Co1—O389.50 (5)N2—C6—S1178.06 (17)
N2i—Co1—O390.24 (5)O2—C2—C3119.45 (18)
N2—Co1—O389.76 (5)O2—C2—C1120.73 (19)
O1i—Co1—O3i89.50 (5)C3—C2—C1119.81 (19)
O1—Co1—O3i90.50 (5)C2—C3—C4118.7 (2)
N2i—Co1—O3i89.76 (5)C2—C3—H3A120.6
N2—Co1—O3i90.24 (5)C4—C3—H3A120.6
O3—Co1—O3i180C5—C4—C3120.6 (2)
Co1—O3—H6125.5C5—C4—H4119.7
Co1—O3—H7117.4C3—C4—H4119.7
H6—O3—H7109.4N1—C5—C4119.3 (2)
N1—O1—Co1121.29 (10)N1—C5—H5120.4
C5—N1—C1122.00 (16)C4—C5—H5120.4
N2i—Co1—O1—N124.37 (13)N1—C1—C2—O2179.85 (17)
N2—Co1—O1—N1155.63 (13)N1—C1—C2—C30.7 (3)
O3—Co1—O1—N1114.60 (13)O2—C2—C3—C4179.6 (2)
O3i—Co1—O1—N165.40 (13)C1—C2—C3—C40.5 (4)
Co1—O1—N1—C5107.19 (17)C2—C3—C4—C50.5 (4)
Co1—O1—N1—C174.56 (18)C1—N1—C5—C41.0 (3)
C5—N1—C1—C20.1 (3)O1—N1—C5—C4177.1 (2)
O1—N1—C1—C2178.15 (16)C3—C4—C5—N11.2 (4)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H6···O1ii0.841.852.6845 (18)172
O3—H7···O2iii0.842.012.8393 (19)170
O2—H2···S1iv0.822.403.2025 (18)165
Symmetry codes: (ii) x, y+1, z; (iii) x+1, y1/2, z+1/2; (iv) x+1, y+3/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds