Diaqua­bis(dicyanamido)bis­[4-(2-pyrid­yl)-4H-1,2,4-triazole-κN¹]cobalt(II)

The title complex, [Co(C₂N₃)₂(C₇H₆N₄)₂(H₂O)₂] or [Co(dca)₂(pytrz)₂(H₂O)₂], where pytrz is 4-(2-pyrid­yl)-4H-1,2,4-triazole and dca is the dicyanamide monoanion, was prepared using pytrz, Na(dca) and CoCl₂·6H₂O. The Co^II atom lies on a center of inversion and is coordinated in a slightly distorted octa­hderal geometry by two pytrz ligands, two dca ligands and two trans-oriented water mol­ecules. In the crystal structure, complex mol­ecules are linked by O—H...N hydrogen bonds into a two-dimensional network and further into a three-dimensional network via weak C—H...N hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 300 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.028
• wR factor = 0.070
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N2     -   C1      ..       5.21 su
PLAT432_ALERT_2_C Short Inter X...Y Contact  C1     ..  C2      ..       3.17 Ang.

   0 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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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

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Computing details

Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-NT (Bruker, 1998); data reduction: SAINT-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 1998); software used to prepare material for publication: SHELXTL-NT.

Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4H-1,2,4-triazole-κN¹]cobalt(II)

Crystal data

[Co(C2N3)2(C7H6N4)2(H2O)2]	Z = 1
Mr = 519.38	F(000) = 265
Triclinic, P1	Dx = 1.642 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.8684 (17) Å	Cell parameters from 973 reflections
b = 7.661 (2) Å	θ = 3.2–26.4°
c = 11.716 (4) Å	µ = 0.87 mm^−1
α = 89.794 (5)°	T = 300 K
β = 88.512 (5)°	Needle, red
γ = 85.991 (5)°	0.30 × 0.20 × 0.16 mm
V = 525.3 (3) Å^3

Data collection

Bruker SMART CCD diffractometer	1830 independent reflections
Radiation source: fine-focus sealed tube	1693 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.016
φ and ω scans	θmax = 25.0°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −6→6
Tmin = 0.812, Tmax = 0.870	k = −9→8
2180 measured reflections	l = −13→10

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.028	w = 1/[σ^2(Fo^2) + (0.0298P)^2 + 0.2298P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.070	(Δ/σ)max < 0.001
S = 1.06	Δρmax = 0.23 e Å^−3
1830 reflections	Δρmin = −0.47 e Å^−3
160 parameters

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
Co1	0.5000	1.0000	0.0000	0.02008 (13)
O1	0.2238 (2)	0.86897 (19)	−0.06831 (12)	0.0341 (3)
H1A	0.2129	0.7679	−0.0396	0.041*
H1B	0.0855	0.9261	−0.1017	0.041*
N1	0.3119 (3)	1.2404 (2)	0.00171 (14)	0.0292 (4)
N2	0.2172 (3)	1.5402 (2)	0.06988 (15)	0.0346 (4)
N3	−0.0207 (4)	1.6048 (3)	0.24291 (17)	0.0464 (5)
N4	0.3779 (3)	0.9436 (2)	0.16745 (13)	0.0237 (3)
N5	0.1701 (3)	1.0087 (2)	0.21424 (13)	0.0269 (4)
N6	0.3669 (3)	0.8681 (2)	0.34702 (13)	0.0230 (3)
N7	0.2614 (3)	0.8139 (2)	0.53482 (14)	0.0320 (4)
C1	0.2644 (3)	1.3786 (3)	0.03698 (16)	0.0249 (4)
C2	0.0891 (3)	1.5670 (3)	0.16272 (18)	0.0298 (5)
C3	0.1689 (3)	0.9617 (3)	0.32085 (16)	0.0266 (4)
H3	0.0487	0.9883	0.3726	0.032*
C4	0.4909 (3)	0.8596 (2)	0.24743 (16)	0.0248 (4)
H4	0.6351	0.8023	0.2377	0.030*
C5	0.4262 (3)	0.7957 (2)	0.45564 (15)	0.0236 (4)
C6	0.6400 (3)	0.7142 (3)	0.47213 (17)	0.0299 (4)
H6	0.7503	0.7057	0.4136	0.036*
C7	0.6835 (4)	0.6461 (3)	0.57881 (18)	0.0357 (5)
H7	0.8251	0.5898	0.5939	0.043*
C8	0.5149 (4)	0.6621 (3)	0.66328 (18)	0.0368 (5)
H8	0.5405	0.6168	0.7359	0.044*
C9	0.3088 (4)	0.7463 (3)	0.63748 (18)	0.0364 (5)
H9	0.1956	0.7569	0.6946	0.044*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0220 (2)	0.0215 (2)	0.01589 (19)	0.00353 (14)	0.00218 (13)	0.00162 (13)
O1	0.0326 (8)	0.0346 (8)	0.0360 (8)	−0.0069 (6)	−0.0080 (6)	0.0103 (6)
N1	0.0319 (9)	0.0268 (9)	0.0275 (9)	0.0064 (7)	0.0048 (7)	0.0036 (7)
N2	0.0403 (10)	0.0247 (9)	0.0381 (10)	−0.0013 (8)	0.0077 (8)	−0.0010 (7)
N3	0.0544 (13)	0.0458 (12)	0.0361 (11)	0.0141 (10)	0.0052 (10)	−0.0021 (9)
N4	0.0240 (8)	0.0264 (8)	0.0200 (8)	0.0021 (7)	0.0033 (6)	0.0003 (6)
N5	0.0243 (9)	0.0325 (9)	0.0230 (8)	0.0041 (7)	0.0028 (7)	0.0027 (7)
N6	0.0256 (8)	0.0262 (8)	0.0165 (8)	0.0029 (7)	0.0011 (6)	0.0023 (6)
N7	0.0343 (10)	0.0384 (10)	0.0216 (9)	0.0061 (8)	0.0040 (7)	0.0054 (7)
C1	0.0203 (9)	0.0306 (12)	0.0233 (10)	0.0010 (8)	0.0010 (7)	0.0060 (8)
C2	0.0319 (11)	0.0242 (10)	0.0325 (12)	0.0054 (8)	−0.0057 (9)	0.0017 (8)
C3	0.0252 (10)	0.0315 (10)	0.0220 (10)	0.0046 (8)	0.0040 (8)	0.0019 (8)
C4	0.0254 (10)	0.0279 (10)	0.0201 (9)	0.0045 (8)	0.0028 (8)	0.0017 (8)
C5	0.0292 (10)	0.0236 (10)	0.0181 (9)	−0.0019 (8)	−0.0004 (8)	0.0005 (7)
C6	0.0291 (11)	0.0353 (11)	0.0246 (10)	0.0015 (9)	0.0009 (8)	0.0023 (8)
C7	0.0346 (12)	0.0384 (12)	0.0335 (12)	0.0035 (9)	−0.0083 (9)	0.0052 (9)
C8	0.0491 (13)	0.0394 (12)	0.0216 (10)	0.0004 (10)	−0.0067 (9)	0.0079 (9)
C9	0.0441 (13)	0.0429 (13)	0.0210 (10)	0.0033 (10)	0.0064 (9)	0.0050 (9)

Geometric parameters (Å, º)

Co1—N1^i	2.0800 (17)	N6—C4	1.358 (2)
Co1—N1	2.0800 (17)	N6—C3	1.363 (2)
Co1—N4	2.1245 (16)	N6—C5	1.428 (2)
Co1—N4^i	2.1245 (16)	N7—C5	1.323 (3)
Co1—O1^i	2.1391 (14)	N7—C9	1.336 (3)
Co1—O1	2.1391 (14)	C3—H3	0.9300
O1—H1A	0.8492	C4—H4	0.9300
O1—H1B	0.9841	C5—C6	1.380 (3)
N1—C1	1.151 (2)	C6—C7	1.376 (3)
N2—C1	1.307 (3)	C6—H6	0.9300
N2—C2	1.314 (3)	C7—C8	1.381 (3)
N3—C2	1.152 (3)	C7—H7	0.9300
N4—C4	1.304 (2)	C8—C9	1.371 (3)
N4—N5	1.385 (2)	C8—H8	0.9300
N5—C3	1.299 (2)	C9—H9	0.9300
N1^i—Co1—N1	180	C3—N6—C5	126.84 (16)
N1^i—Co1—N4	89.12 (6)	C5—N7—C9	116.44 (18)
N1—Co1—N4	90.88 (6)	N1—C1—N2	175.6 (2)
N1^i—Co1—N4^i	90.88 (6)	N3—C2—N2	174.5 (2)
N1—Co1—N4^i	89.12 (6)	N5—C3—N6	111.15 (16)
N4—Co1—N4^i	180	N5—C3—H3	124.4
N1^i—Co1—O1^i	92.45 (7)	N6—C3—H3	124.4
N1—Co1—O1^i	87.55 (7)	N4—C4—N6	109.96 (16)
N4—Co1—O1^i	90.64 (6)	N4—C4—H4	125.0
N4^i—Co1—O1^i	89.36 (6)	N6—C4—H4	125.0
N1^i—Co1—O1	87.55 (7)	N7—C5—C6	124.88 (18)
N1—Co1—O1	92.45 (7)	N7—C5—N6	114.45 (17)
N4—Co1—O1	89.36 (6)	C6—C5—N6	120.67 (17)
N4^i—Co1—O1	90.64 (6)	C7—C6—C5	117.25 (19)
O1^i—Co1—O1	180	C7—C6—H6	121.4
Co1—O1—H1A	112.4	C5—C6—H6	121.4
Co1—O1—H1B	125.7	C6—C7—C8	119.4 (2)
H1A—O1—H1B	117.2	C6—C7—H7	120.3
C1—N1—Co1	153.31 (16)	C8—C7—H7	120.3
C1—N2—C2	117.87 (17)	C9—C8—C7	118.42 (19)
C4—N4—N5	108.00 (15)	C9—C8—H8	120.8
C4—N4—Co1	126.92 (13)	C7—C8—H8	120.8
N5—N4—Co1	124.71 (11)	N7—C9—C8	123.6 (2)
C3—N5—N4	106.31 (15)	N7—C9—H9	118.2
C4—N6—C3	104.58 (15)	C8—C9—H9	118.2
C4—N6—C5	128.58 (16)
N4—Co1—N1—C1	61.3 (3)	N5—N4—C4—N6	−0.8 (2)
N4^i—Co1—N1—C1	−118.7 (3)	Co1—N4—C4—N6	172.37 (12)
O1^i—Co1—N1—C1	−29.3 (3)	C3—N6—C4—N4	0.8 (2)
O1—Co1—N1—C1	150.7 (3)	C5—N6—C4—N4	−179.51 (17)
N1^i—Co1—N4—C4	35.79 (17)	C9—N7—C5—C6	−0.5 (3)
N1—Co1—N4—C4	−144.21 (17)	C9—N7—C5—N6	179.29 (17)
O1^i—Co1—N4—C4	−56.65 (16)	C4—N6—C5—N7	−174.79 (18)
O1—Co1—N4—C4	123.35 (16)	C3—N6—C5—N7	4.8 (3)
N1^i—Co1—N4—N5	−152.13 (14)	C4—N6—C5—C6	5.1 (3)
N1—Co1—N4—N5	27.87 (14)	C3—N6—C5—C6	−175.31 (19)
O1^i—Co1—N4—N5	115.43 (14)	N7—C5—C6—C7	0.5 (3)
O1—Co1—N4—N5	−64.57 (14)	N6—C5—C6—C7	−179.33 (18)
C4—N4—N5—C3	0.5 (2)	C5—C6—C7—C8	−0.1 (3)
Co1—N4—N5—C3	−172.87 (13)	C6—C7—C8—C9	−0.1 (3)
N4—N5—C3—N6	0.0 (2)	C5—N7—C9—C8	0.3 (3)
C4—N6—C3—N5	−0.5 (2)	C7—C8—C9—N7	0.1 (4)
C5—N6—C3—N5	179.81 (17)

Symmetry code: (i) −x+1, −y+2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N2^ii	0.85	2.16	2.991 (2)	166
O1—H1B···N5^iii	0.98	2.06	3.006 (2)	161
C3—H3···N7^iv	0.93	2.51	3.374 (3)	154
C4—H4···N3^v	0.93	2.44	3.352 (3)	167
C6—H6···N3^v	0.93	2.48	3.374 (3)	162

Symmetry codes: (ii) x, y−1, z; (iii) −x, −y+2, −z; (iv) −x, −y+2, −z+1; (v) x+1, y−1, z.