Aqua­dithio­cyanato­(2,4,6-tri-2-pyridyl-1,3,5-triazine)cobalt(II)

In the title compound, [Co(SCN)₂(C₁₈H₁₂N₆)(H₂O)], the Co^II atom shows a slightly distorted octa­hedral geometry and is hexa­coordinated by five N atoms from a 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand and thio­cyanate ions and by one O atom of a water mol­ecule.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C) = 0.011 Å
• R factor = 0.050
• wR factor = 0.144
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.576     0.904
            Tmin(prime) and Tmax expected:      0.814     0.904
            RR(prime) =      0.707
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.70
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1B    ..  H4      ..       1.94 Ang.

Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N8
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38
            O1  -CO  -N8  -C20   -19.00  3.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         99
            CO  -N7  -C19 -S1     17.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        100
            CO  -N8  -C20 -S2     13.00  0.00   1.555   1.555   1.555   1.555

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.43
           From the CIF: _reflns_number_total               4334
           Count of symmetry unique reflns         2325
           Completeness (_total/calc)            186.41%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2009
           Fraction of Friedel pairs measured     0.864
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 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
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

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

Aquadithiocyanato(2,4,6-tri-2-pyridyl-1,3,5-triazine)cobalt(II)

Crystal data

[Co(SCN)2(C18H12N6)(H2O)]	F(000) = 1028
Mr = 505.44	Dx = 1.544 Mg m^−3
Orthorhombic, Pna21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2n	Cell parameters from 2662 reflections
a = 9.342 (6) Å	θ = 2.5–25.6°
b = 15.701 (9) Å	µ = 1.01 mm^−1
c = 14.822 (9) Å	T = 294 K
V = 2174 (2) Å^3	Block, red
Z = 4	0.20 × 0.12 × 0.10 mm

Data collection

Bruker SMART CCD area-detector diffractometer	4334 independent reflections
Radiation source: fine-focus sealed tube	2488 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.075
φ and ω scans	θmax = 26.4°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→10
Tmin = 0.576, Tmax = 0.904	k = −19→12
11052 measured reflections	l = −18→17

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.050	w = 1/[σ^2(Fo^2) + (0.0594P)^2 + 0.4859P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.144	(Δ/σ)max < 0.001
S = 1.07	Δρmax = 0.75 e Å^−3
4334 reflections	Δρmin = −0.88 e Å^−3
290 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.0112 (10)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983)
Secondary atom site location: difference Fourier map	Absolute structure parameter: −0.01 (3)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co	0.02639 (8)	0.45975 (5)	−0.04712 (8)	0.0371 (3)
S1	−0.4343 (2)	0.57789 (13)	−0.0577 (2)	0.0643 (6)
S2	0.2541 (3)	0.43060 (15)	−0.32938 (16)	0.0691 (7)
O1	−0.0982 (5)	0.4175 (3)	0.0674 (4)	0.0513 (14)
H1A	−0.0915	0.4434	0.1176	0.062*
H1B	−0.1539	0.3750	0.0622	0.062*
N1	0.0315 (6)	0.3254 (3)	−0.0885 (4)	0.0349 (13)
N2	0.1968 (6)	0.4063 (3)	0.0208 (4)	0.0370 (14)
N3	0.3180 (6)	0.2825 (3)	0.0691 (4)	0.0335 (13)
N4	0.3790 (6)	0.4198 (3)	0.1295 (4)	0.0378 (14)
N5	0.1297 (6)	0.5655 (4)	0.0272 (4)	0.0438 (16)
N6	0.5037 (6)	0.2098 (4)	0.1889 (4)	0.0394 (14)
N7	−0.1582 (7)	0.5147 (4)	−0.0851 (4)	0.0563 (19)
N8	0.1360 (7)	0.4852 (4)	−0.1658 (5)	0.0566 (18)
C1	−0.0516 (7)	0.2901 (5)	−0.1505 (5)	0.0421 (18)
H1	−0.1137	0.3247	−0.1832	0.051*
C2	−0.0492 (8)	0.2029 (5)	−0.1686 (5)	0.051 (2)
H2	−0.1073	0.1797	−0.2132	0.061*
C3	0.0404 (8)	0.1525 (5)	−0.1193 (6)	0.051 (2)
H3	0.0412	0.0940	−0.1292	0.061*
C4	0.1307 (7)	0.1876 (4)	−0.0544 (7)	0.0460 (17)
H4	0.1929	0.1542	−0.0206	0.055*
C5	0.1228 (6)	0.2749 (3)	−0.0431 (6)	0.0323 (14)
C6	0.2195 (7)	0.3211 (4)	0.0189 (5)	0.0318 (15)
C7	0.3953 (7)	0.3348 (4)	0.1226 (5)	0.0341 (16)
C8	0.2775 (7)	0.4522 (4)	0.0769 (4)	0.0341 (16)
C9	0.2447 (7)	0.5439 (4)	0.0785 (5)	0.0358 (16)
C10	0.3216 (8)	0.6020 (4)	0.1264 (5)	0.0456 (19)
H10	0.3998	0.5850	0.1608	0.055*
C11	0.2811 (10)	0.6878 (5)	0.1229 (7)	0.059 (3)
H11	0.3311	0.7286	0.1557	0.071*
C12	0.1666 (9)	0.7108 (5)	0.0704 (6)	0.058 (2)
H12	0.1390	0.7676	0.0670	0.069*
C13	0.0924 (8)	0.6497 (5)	0.0225 (6)	0.052 (2)
H13	0.0158	0.6660	−0.0137	0.062*
C14	0.5031 (7)	0.2960 (4)	0.1841 (5)	0.0335 (16)
C15	0.5909 (8)	0.3468 (5)	0.2350 (5)	0.0455 (19)
H15	0.5884	0.4058	0.2287	0.055*
C16	0.6842 (9)	0.3087 (5)	0.2964 (6)	0.052 (2)
H16	0.7452	0.3414	0.3318	0.062*
C17	0.6836 (8)	0.2209 (5)	0.3032 (6)	0.051 (2)
H17	0.7427	0.1934	0.3445	0.061*
C18	0.5940 (8)	0.1751 (5)	0.2479 (5)	0.0463 (19)
H18	0.5966	0.1160	0.2520	0.056*
C19	−0.2749 (8)	0.5410 (4)	−0.0725 (5)	0.048 (2)
C20	0.1851 (8)	0.4618 (5)	−0.2350 (6)	0.0449 (18)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.0380 (4)	0.0334 (5)	0.0399 (5)	0.0035 (4)	−0.0021 (7)	0.0005 (6)
S1	0.0484 (11)	0.0623 (12)	0.0821 (17)	0.0080 (8)	0.0035 (15)	0.0047 (17)
S2	0.1038 (19)	0.0584 (14)	0.0452 (13)	0.0324 (13)	0.0037 (14)	0.0029 (11)
O1	0.061 (4)	0.035 (3)	0.058 (4)	0.003 (2)	0.014 (3)	−0.007 (3)
N1	0.037 (3)	0.038 (3)	0.030 (3)	0.002 (3)	−0.002 (3)	−0.002 (2)
N2	0.038 (4)	0.031 (3)	0.042 (4)	−0.002 (3)	−0.001 (3)	−0.006 (3)
N3	0.035 (3)	0.028 (3)	0.037 (3)	0.002 (3)	−0.003 (3)	−0.002 (3)
N4	0.039 (4)	0.031 (3)	0.043 (4)	0.004 (3)	−0.008 (3)	0.001 (3)
N5	0.048 (4)	0.031 (3)	0.052 (4)	0.009 (3)	0.005 (3)	0.003 (3)
N6	0.039 (4)	0.039 (3)	0.041 (3)	0.003 (3)	−0.003 (3)	0.003 (3)
N7	0.054 (4)	0.055 (4)	0.060 (5)	0.002 (3)	−0.006 (3)	0.017 (3)
N8	0.065 (5)	0.050 (4)	0.055 (5)	0.004 (3)	0.008 (4)	0.006 (4)
C1	0.044 (5)	0.045 (4)	0.037 (4)	0.002 (3)	−0.011 (4)	−0.002 (4)
C2	0.056 (6)	0.049 (5)	0.047 (5)	−0.009 (4)	−0.009 (4)	−0.008 (4)
C3	0.059 (5)	0.035 (4)	0.059 (5)	0.000 (4)	−0.009 (5)	−0.017 (4)
C4	0.056 (4)	0.029 (3)	0.054 (5)	0.000 (3)	−0.006 (5)	−0.005 (5)
C5	0.034 (3)	0.029 (3)	0.034 (4)	0.000 (2)	−0.002 (4)	−0.004 (4)
C6	0.031 (4)	0.025 (4)	0.039 (4)	0.005 (3)	0.001 (3)	0.000 (3)
C7	0.032 (4)	0.036 (4)	0.035 (4)	0.003 (3)	0.000 (3)	−0.003 (3)
C8	0.042 (4)	0.027 (4)	0.033 (4)	0.004 (3)	−0.006 (3)	−0.007 (3)
C9	0.039 (4)	0.022 (4)	0.047 (4)	0.009 (3)	−0.002 (3)	−0.003 (3)
C10	0.043 (4)	0.038 (4)	0.055 (5)	0.004 (3)	−0.006 (4)	−0.008 (4)
C11	0.064 (6)	0.024 (4)	0.089 (7)	−0.002 (4)	−0.004 (6)	−0.014 (4)
C12	0.067 (6)	0.035 (5)	0.071 (6)	0.001 (4)	−0.003 (5)	−0.004 (4)
C13	0.049 (5)	0.033 (5)	0.074 (6)	0.011 (4)	−0.010 (5)	0.000 (4)
C14	0.029 (4)	0.034 (4)	0.037 (4)	0.003 (3)	0.000 (3)	0.000 (3)
C15	0.049 (5)	0.041 (4)	0.047 (5)	−0.002 (4)	−0.014 (4)	0.000 (4)
C16	0.051 (6)	0.049 (5)	0.056 (6)	−0.001 (4)	−0.015 (5)	−0.001 (4)
C17	0.044 (5)	0.064 (6)	0.044 (5)	0.009 (4)	−0.008 (4)	−0.001 (4)
C18	0.054 (5)	0.041 (4)	0.045 (5)	0.006 (4)	0.000 (4)	0.010 (4)
C19	0.051 (4)	0.030 (4)	0.065 (6)	0.001 (3)	−0.003 (4)	0.012 (4)
C20	0.056 (5)	0.034 (4)	0.046 (5)	0.004 (4)	−0.001 (4)	0.005 (4)

Geometric parameters (Å, º)

Co—N7	2.008 (7)	C2—C3	1.363 (10)
Co—N2	2.062 (6)	C2—H2	0.9300
Co—N8	2.074 (7)	C3—C4	1.393 (11)
Co—O1	2.162 (5)	C3—H3	0.9300
Co—N1	2.198 (5)	C4—C5	1.382 (8)
Co—N5	2.214 (6)	C4—H4	0.9300
S1—C19	1.613 (8)	C5—C6	1.480 (9)
S2—C20	1.616 (9)	C7—C14	1.489 (9)
O1—H1A	0.8500	C8—C9	1.473 (8)
O1—H1B	0.8500	C9—C10	1.361 (9)
N1—C1	1.324 (8)	C10—C11	1.401 (10)
N1—C5	1.345 (8)	C10—H10	0.9300
N2—C8	1.333 (8)	C11—C12	1.371 (12)
N2—C6	1.355 (8)	C11—H11	0.9300
N3—C6	1.330 (8)	C12—C13	1.381 (11)
N3—C7	1.351 (8)	C12—H12	0.9300
N4—C8	1.329 (8)	C13—H13	0.9300
N4—C7	1.348 (8)	C14—C15	1.371 (10)
N5—C9	1.359 (8)	C15—C16	1.395 (11)
N5—C13	1.368 (9)	C15—H15	0.9300
N6—C18	1.332 (9)	C16—C17	1.382 (10)
N6—C14	1.356 (8)	C16—H16	0.9300
N7—C19	1.181 (9)	C17—C18	1.375 (10)
N8—C20	1.183 (9)	C17—H17	0.9300
C1—C2	1.395 (9)	C18—H18	0.9300
C1—H1	0.9300
N7—Co—N2	167.0 (3)	N1—C5—C4	123.9 (7)
N7—Co—N8	96.0 (3)	N1—C5—C6	114.1 (5)
N2—Co—N8	96.4 (2)	C4—C5—C6	122.0 (6)
N7—Co—O1	83.6 (2)	N3—C6—N2	123.2 (6)
N2—Co—O1	84.7 (2)	N3—C6—C5	123.1 (6)
N8—Co—O1	172.1 (2)	N2—C6—C5	113.7 (6)
N7—Co—N1	110.7 (2)	N4—C7—N3	125.9 (6)
N2—Co—N1	74.3 (2)	N4—C7—C14	115.8 (6)
N8—Co—N1	86.4 (2)	N3—C7—C14	118.2 (6)
O1—Co—N1	86.36 (18)	N4—C8—N2	124.3 (6)
N7—Co—N5	101.0 (3)	N4—C8—C9	120.8 (6)
N2—Co—N5	74.1 (2)	N2—C8—C9	114.9 (6)
N8—Co—N5	93.6 (3)	N5—C9—C10	122.8 (6)
O1—Co—N5	94.2 (2)	N5—C9—C8	113.5 (6)
N1—Co—N5	148.1 (2)	C10—C9—C8	123.6 (6)
Co—O1—H1A	120.1	C9—C10—C11	118.9 (7)
Co—O1—H1B	119.9	C9—C10—H10	120.6
H1A—O1—H1B	120.0	C11—C10—H10	120.6
C1—N1—C5	118.2 (6)	C12—C11—C10	119.0 (8)
C1—N1—Co	125.6 (5)	C12—C11—H11	120.5
C5—N1—Co	116.1 (4)	C10—C11—H11	120.5
C8—N2—C6	117.2 (6)	C11—C12—C13	120.0 (7)
C8—N2—Co	121.4 (4)	C11—C12—H12	120.0
C6—N2—Co	120.8 (4)	C13—C12—H12	120.0
C6—N3—C7	114.8 (5)	N5—C13—C12	121.2 (8)
C8—N4—C7	114.5 (6)	N5—C13—H13	119.4
C9—N5—C13	118.1 (6)	C12—C13—H13	119.4
C9—N5—Co	115.8 (4)	N6—C14—C15	123.4 (6)
C13—N5—Co	126.0 (5)	N6—C14—C7	116.3 (6)
C18—N6—C14	116.5 (6)	C15—C14—C7	120.2 (6)
C19—N7—Co	154.0 (6)	C14—C15—C16	118.8 (7)
C20—N8—Co	150.2 (6)	C14—C15—H15	120.6
N1—C1—C2	122.3 (7)	C16—C15—H15	120.6
N1—C1—H1	118.9	C17—C16—C15	118.3 (8)
C2—C1—H1	118.9	C17—C16—H16	120.8
C3—C2—C1	118.5 (7)	C15—C16—H16	120.8
C3—C2—H2	120.8	C18—C17—C16	118.7 (8)
C1—C2—H2	120.8	C18—C17—H17	120.6
C2—C3—C4	120.8 (7)	C16—C17—H17	120.6
C2—C3—H3	119.6	N6—C18—C17	124.2 (7)
C4—C3—H3	119.6	N6—C18—H18	117.9
C5—C4—C3	116.3 (7)	C17—C18—H18	117.9
C5—C4—H4	121.8	N7—C19—S1	178.7 (7)
C3—C4—H4	121.8	N8—C20—S2	179.3 (8)
N7—Co—N1—C1	18.0 (6)	C3—C4—C5—C6	−175.7 (7)
N2—Co—N1—C1	−174.7 (6)	C7—N3—C6—N2	−0.2 (10)
N8—Co—N1—C1	−77.0 (6)	C7—N3—C6—C5	−179.2 (6)
O1—Co—N1—C1	99.8 (6)	C8—N2—C6—N3	−0.7 (10)
N5—Co—N1—C1	−168.0 (5)	Co—N2—C6—N3	−172.5 (5)
N7—Co—N1—C5	−158.7 (5)	C8—N2—C6—C5	178.4 (6)
N2—Co—N1—C5	8.7 (5)	Co—N2—C6—C5	6.6 (8)
N8—Co—N1—C5	106.3 (5)	N1—C5—C6—N3	−179.5 (6)
O1—Co—N1—C5	−76.9 (5)	C4—C5—C6—N3	−1.4 (11)
N5—Co—N1—C5	15.3 (7)	N1—C5—C6—N2	1.5 (9)
N7—Co—N2—C8	−65.4 (13)	C4—C5—C6—N2	179.6 (7)
N8—Co—N2—C8	95.9 (5)	C8—N4—C7—N3	−0.8 (10)
O1—Co—N2—C8	−91.9 (5)	C8—N4—C7—C14	−177.0 (6)
N1—Co—N2—C8	−179.6 (6)	C6—N3—C7—N4	1.1 (10)
N5—Co—N2—C8	4.0 (5)	C6—N3—C7—C14	177.2 (6)
N7—Co—N2—C6	106.0 (11)	C7—N4—C8—N2	−0.2 (10)
N8—Co—N2—C6	−92.6 (5)	C7—N4—C8—C9	178.5 (6)
O1—Co—N2—C6	79.5 (5)	C6—N2—C8—N4	1.0 (10)
N1—Co—N2—C6	−8.2 (5)	Co—N2—C8—N4	172.7 (5)
N5—Co—N2—C6	175.5 (6)	C6—N2—C8—C9	−177.9 (6)
N7—Co—N5—C9	166.5 (5)	Co—N2—C8—C9	−6.1 (8)
N2—Co—N5—C9	−1.1 (5)	C13—N5—C9—C10	1.4 (10)
N8—Co—N5—C9	−96.7 (5)	Co—N5—C9—C10	178.3 (6)
O1—Co—N5—C9	82.2 (5)	C13—N5—C9—C8	−178.4 (6)
N1—Co—N5—C9	−7.7 (7)	Co—N5—C9—C8	−1.5 (7)
N7—Co—N5—C13	−16.8 (6)	N4—C8—C9—N5	−174.2 (6)
N2—Co—N5—C13	175.6 (6)	N2—C8—C9—N5	4.7 (8)
N8—Co—N5—C13	80.0 (6)	N4—C8—C9—C10	6.0 (11)
O1—Co—N5—C13	−101.2 (6)	N2—C8—C9—C10	−175.2 (7)
N1—Co—N5—C13	168.9 (5)	N5—C9—C10—C11	0.0 (12)
N2—Co—N7—C19	−9 (2)	C8—C9—C10—C11	179.8 (7)
N8—Co—N7—C19	−170.0 (14)	C9—C10—C11—C12	−1.0 (13)
O1—Co—N7—C19	18.0 (14)	C10—C11—C12—C13	0.5 (14)
N1—Co—N7—C19	101.6 (14)	C9—N5—C13—C12	−1.9 (11)
N5—Co—N7—C19	−75.1 (14)	Co—N5—C13—C12	−178.4 (6)
N7—Co—N8—C20	−105.6 (13)	C11—C12—C13—N5	0.9 (13)
N2—Co—N8—C20	78.6 (13)	C18—N6—C14—C15	1.1 (10)
O1—Co—N8—C20	−19 (3)	C18—N6—C14—C7	−176.1 (6)
N1—Co—N8—C20	4.8 (13)	N4—C7—C14—N6	169.2 (6)
N5—Co—N8—C20	152.9 (13)	N3—C7—C14—N6	−7.3 (9)
C5—N1—C1—C2	1.3 (10)	N4—C7—C14—C15	−8.0 (10)
Co—N1—C1—C2	−175.3 (5)	N3—C7—C14—C15	175.5 (7)
N1—C1—C2—C3	1.1 (11)	N6—C14—C15—C16	−1.3 (12)
C1—C2—C3—C4	−2.0 (12)	C7—C14—C15—C16	175.8 (7)
C2—C3—C4—C5	0.4 (12)	C14—C15—C16—C17	−0.1 (13)
C1—N1—C5—C4	−3.1 (11)	C15—C16—C17—C18	1.6 (13)
Co—N1—C5—C4	173.9 (6)	C14—N6—C18—C17	0.5 (11)
C1—N1—C5—C6	175.0 (6)	C16—C17—C18—N6	−1.8 (13)
Co—N1—C5—C6	−8.1 (8)	Co—N7—C19—S1	170 (100)
C3—C4—C5—N1	2.2 (12)	Co—N8—C20—S2	−134 (62)