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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 CoII 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806020459/lh2085sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806020459/lh2085Isup2.hkl
Contains datablock I

CCDC reference: 614870

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

Computing details top

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) top
Crystal data top
[Co(C2N3)2(C7H6N4)2(H2O)2]Z = 1
Mr = 519.38F(000) = 265
Triclinic, P1Dx = 1.642 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.8684 (17) ÅCell parameters from 973 reflections
b = 7.661 (2) Åθ = 3.2–26.4°
c = 11.716 (4) ŵ = 0.87 mm1
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) Å3
Data collection top
Bruker SMART CCD
diffractometer
1830 independent reflections
Radiation source: fine-focus sealed tube1693 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scansθmax = 25.0°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 66
Tmin = 0.812, Tmax = 0.870k = 98
2180 measured reflectionsl = 1310
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.028 w = 1/[σ2(Fo2) + (0.0298P)2 + 0.2298P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.070(Δ/σ)max < 0.001
S = 1.06Δρmax = 0.23 e Å3
1830 reflectionsΔρmin = 0.47 e Å3
160 parameters
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
Co10.50001.00000.00000.02008 (13)
O10.2238 (2)0.86897 (19)0.06831 (12)0.0341 (3)
H1A0.21290.76790.03960.041*
H1B0.08550.92610.10170.041*
N10.3119 (3)1.2404 (2)0.00171 (14)0.0292 (4)
N20.2172 (3)1.5402 (2)0.06988 (15)0.0346 (4)
N30.0207 (4)1.6048 (3)0.24291 (17)0.0464 (5)
N40.3779 (3)0.9436 (2)0.16745 (13)0.0237 (3)
N50.1701 (3)1.0087 (2)0.21424 (13)0.0269 (4)
N60.3669 (3)0.8681 (2)0.34702 (13)0.0230 (3)
N70.2614 (3)0.8139 (2)0.53482 (14)0.0320 (4)
C10.2644 (3)1.3786 (3)0.03698 (16)0.0249 (4)
C20.0891 (3)1.5670 (3)0.16272 (18)0.0298 (5)
C30.1689 (3)0.9617 (3)0.32085 (16)0.0266 (4)
H30.04870.98830.37260.032*
C40.4909 (3)0.8596 (2)0.24743 (16)0.0248 (4)
H40.63510.80230.23770.030*
C50.4262 (3)0.7957 (2)0.45564 (15)0.0236 (4)
C60.6400 (3)0.7142 (3)0.47213 (17)0.0299 (4)
H60.75030.70570.41360.036*
C70.6835 (4)0.6461 (3)0.57881 (18)0.0357 (5)
H70.82510.58980.59390.043*
C80.5149 (4)0.6621 (3)0.66328 (18)0.0368 (5)
H80.54050.61680.73590.044*
C90.3088 (4)0.7463 (3)0.63748 (18)0.0364 (5)
H90.19560.75690.69460.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0220 (2)0.0215 (2)0.01589 (19)0.00353 (14)0.00218 (13)0.00162 (13)
O10.0326 (8)0.0346 (8)0.0360 (8)0.0069 (6)0.0080 (6)0.0103 (6)
N10.0319 (9)0.0268 (9)0.0275 (9)0.0064 (7)0.0048 (7)0.0036 (7)
N20.0403 (10)0.0247 (9)0.0381 (10)0.0013 (8)0.0077 (8)0.0010 (7)
N30.0544 (13)0.0458 (12)0.0361 (11)0.0141 (10)0.0052 (10)0.0021 (9)
N40.0240 (8)0.0264 (8)0.0200 (8)0.0021 (7)0.0033 (6)0.0003 (6)
N50.0243 (9)0.0325 (9)0.0230 (8)0.0041 (7)0.0028 (7)0.0027 (7)
N60.0256 (8)0.0262 (8)0.0165 (8)0.0029 (7)0.0011 (6)0.0023 (6)
N70.0343 (10)0.0384 (10)0.0216 (9)0.0061 (8)0.0040 (7)0.0054 (7)
C10.0203 (9)0.0306 (12)0.0233 (10)0.0010 (8)0.0010 (7)0.0060 (8)
C20.0319 (11)0.0242 (10)0.0325 (12)0.0054 (8)0.0057 (9)0.0017 (8)
C30.0252 (10)0.0315 (10)0.0220 (10)0.0046 (8)0.0040 (8)0.0019 (8)
C40.0254 (10)0.0279 (10)0.0201 (9)0.0045 (8)0.0028 (8)0.0017 (8)
C50.0292 (10)0.0236 (10)0.0181 (9)0.0019 (8)0.0004 (8)0.0005 (7)
C60.0291 (11)0.0353 (11)0.0246 (10)0.0015 (9)0.0009 (8)0.0023 (8)
C70.0346 (12)0.0384 (12)0.0335 (12)0.0035 (9)0.0083 (9)0.0052 (9)
C80.0491 (13)0.0394 (12)0.0216 (10)0.0004 (10)0.0067 (9)0.0079 (9)
C90.0441 (13)0.0429 (13)0.0210 (10)0.0033 (10)0.0064 (9)0.0050 (9)
Geometric parameters (Å, º) top
Co1—N1i2.0800 (17)N6—C41.358 (2)
Co1—N12.0800 (17)N6—C31.363 (2)
Co1—N42.1245 (16)N6—C51.428 (2)
Co1—N4i2.1245 (16)N7—C51.323 (3)
Co1—O1i2.1391 (14)N7—C91.336 (3)
Co1—O12.1391 (14)C3—H30.9300
O1—H1A0.8492C4—H40.9300
O1—H1B0.9841C5—C61.380 (3)
N1—C11.151 (2)C6—C71.376 (3)
N2—C11.307 (3)C6—H60.9300
N2—C21.314 (3)C7—C81.381 (3)
N3—C21.152 (3)C7—H70.9300
N4—C41.304 (2)C8—C91.371 (3)
N4—N51.385 (2)C8—H80.9300
N5—C31.299 (2)C9—H90.9300
N1i—Co1—N1180C3—N6—C5126.84 (16)
N1i—Co1—N489.12 (6)C5—N7—C9116.44 (18)
N1—Co1—N490.88 (6)N1—C1—N2175.6 (2)
N1i—Co1—N4i90.88 (6)N3—C2—N2174.5 (2)
N1—Co1—N4i89.12 (6)N5—C3—N6111.15 (16)
N4—Co1—N4i180N5—C3—H3124.4
N1i—Co1—O1i92.45 (7)N6—C3—H3124.4
N1—Co1—O1i87.55 (7)N4—C4—N6109.96 (16)
N4—Co1—O1i90.64 (6)N4—C4—H4125.0
N4i—Co1—O1i89.36 (6)N6—C4—H4125.0
N1i—Co1—O187.55 (7)N7—C5—C6124.88 (18)
N1—Co1—O192.45 (7)N7—C5—N6114.45 (17)
N4—Co1—O189.36 (6)C6—C5—N6120.67 (17)
N4i—Co1—O190.64 (6)C7—C6—C5117.25 (19)
O1i—Co1—O1180C7—C6—H6121.4
Co1—O1—H1A112.4C5—C6—H6121.4
Co1—O1—H1B125.7C6—C7—C8119.4 (2)
H1A—O1—H1B117.2C6—C7—H7120.3
C1—N1—Co1153.31 (16)C8—C7—H7120.3
C1—N2—C2117.87 (17)C9—C8—C7118.42 (19)
C4—N4—N5108.00 (15)C9—C8—H8120.8
C4—N4—Co1126.92 (13)C7—C8—H8120.8
N5—N4—Co1124.71 (11)N7—C9—C8123.6 (2)
C3—N5—N4106.31 (15)N7—C9—H9118.2
C4—N6—C3104.58 (15)C8—C9—H9118.2
C4—N6—C5128.58 (16)
N4—Co1—N1—C161.3 (3)N5—N4—C4—N60.8 (2)
N4i—Co1—N1—C1118.7 (3)Co1—N4—C4—N6172.37 (12)
O1i—Co1—N1—C129.3 (3)C3—N6—C4—N40.8 (2)
O1—Co1—N1—C1150.7 (3)C5—N6—C4—N4179.51 (17)
N1i—Co1—N4—C435.79 (17)C9—N7—C5—C60.5 (3)
N1—Co1—N4—C4144.21 (17)C9—N7—C5—N6179.29 (17)
O1i—Co1—N4—C456.65 (16)C4—N6—C5—N7174.79 (18)
O1—Co1—N4—C4123.35 (16)C3—N6—C5—N74.8 (3)
N1i—Co1—N4—N5152.13 (14)C4—N6—C5—C65.1 (3)
N1—Co1—N4—N527.87 (14)C3—N6—C5—C6175.31 (19)
O1i—Co1—N4—N5115.43 (14)N7—C5—C6—C70.5 (3)
O1—Co1—N4—N564.57 (14)N6—C5—C6—C7179.33 (18)
C4—N4—N5—C30.5 (2)C5—C6—C7—C80.1 (3)
Co1—N4—N5—C3172.87 (13)C6—C7—C8—C90.1 (3)
N4—N5—C3—N60.0 (2)C5—N7—C9—C80.3 (3)
C4—N6—C3—N50.5 (2)C7—C8—C9—N70.1 (4)
C5—N6—C3—N5179.81 (17)
Symmetry code: (i) x+1, y+2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···N2ii0.852.162.991 (2)166
O1—H1B···N5iii0.982.063.006 (2)161
C3—H3···N7iv0.932.513.374 (3)154
C4—H4···N3v0.932.443.352 (3)167
C6—H6···N3v0.932.483.374 (3)162
Symmetry codes: (ii) x, y1, z; (iii) x, y+2, z; (iv) x, y+2, z+1; (v) x+1, y1, z.
 

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