Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
In the title complex, [Co(C2N3)2(bentrz)2]n (bentrz is 1H-1,2,3-benzotriazole, C6H5N3), the Co atom occupies a special position with 2/m site symmetry and is coordinated in the equatorial plane by four dicyan­amide nitrile N atoms [Co—N = 2.110 (3) Å], and in the apical positions by two monodentate 1,2,3-benzotriazole N atoms [Co—N = 2.157 (4) Å], forming a slightly distorted octahedral geometry. The bentrz ligands lie on a mirror plane. Neighbouring Co atoms are connected via double dicyan­amide bridges to form a one-dimensional infinite chain; these chains are cross-linked via hydrogen-bond interactions between one dicyan­amide amide N atom and the H atom on the uncoordinated N atom of a 1,2,3-benzotriazole ligand from an adjacent chain, thus forming a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021683/hb6087sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021683/hb6087Isup2.hkl
Contains datablock I

CCDC reference: 252757

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.054
  • wR factor = 0.109
  • Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
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 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

catena-Poly[[bis(1H-1,2,3-benzotriazole\-kN3)cobalt(II)]-di-µ-dicyanamido- κ4N1:N3] top
Crystal data top
[Co(C2N3)2(C6H5N3)2]F(000) = 434
Mr = 429.29Dx = 1.553 Mg m3
Monoclinic, C2/mMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yCell parameters from 701 reflections
a = 17.259 (6) Åθ = 2.6–22.9°
b = 7.249 (3) ŵ = 0.97 mm1
c = 8.030 (3) ÅT = 293 K
β = 114.002 (5)°Block, orange
V = 917.8 (6) Å30.15 × 0.05 × 0.02 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
878 independent reflections
Radiation source: fine-focus sealed tube678 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
φ and ω scansθmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1420
Tmin = 0.869, Tmax = 0.981k = 88
1920 measured reflectionsl = 97
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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0489P)2]
where P = (Fo2 + 2Fc2)/3
878 reflections(Δ/σ)max < 0.001
83 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = 0.27 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
Co10.00000.00000.00000.0293 (4)
N10.0278 (2)0.2062 (5)0.1530 (4)0.0409 (9)
N20.0729 (3)0.50000.2424 (6)0.0399 (12)
N30.1306 (3)0.00000.1942 (6)0.0347 (11)
N40.1927 (3)0.00000.1395 (6)0.0396 (12)
N50.2657 (3)0.00000.2872 (6)0.0438 (13)
H5A0.31480.00000.28390.053*
C10.0474 (2)0.3456 (6)0.1923 (4)0.0311 (9)
C20.2531 (3)0.00000.4438 (7)0.0358 (13)
C30.1658 (3)0.00000.3844 (7)0.0320 (13)
C40.1273 (4)0.00000.5087 (7)0.0450 (15)
H4A0.06870.00000.46990.054*
C50.1807 (4)0.00000.6899 (8)0.0542 (17)
H5B0.15770.00000.77650.065*
C60.2694 (4)0.00000.7482 (9)0.0601 (19)
H6A0.30340.00000.87260.072*
C70.3075 (4)0.00000.6279 (8)0.0535 (17)
H7A0.36610.00000.66710.064*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0251 (7)0.0270 (7)0.0352 (7)0.0000.0116 (5)0.000
N10.041 (2)0.033 (2)0.051 (2)0.0001 (16)0.0212 (17)0.0043 (16)
N20.047 (3)0.028 (3)0.056 (3)0.0000.032 (3)0.000
N30.031 (3)0.039 (3)0.038 (3)0.0000.018 (2)0.000
N40.032 (3)0.054 (3)0.038 (3)0.0000.019 (2)0.000
N50.023 (3)0.059 (3)0.053 (3)0.0000.019 (2)0.000
C10.025 (2)0.035 (3)0.031 (2)0.0078 (18)0.0098 (17)0.0045 (17)
C20.032 (3)0.039 (3)0.038 (3)0.0000.016 (3)0.000
C30.031 (3)0.038 (3)0.031 (3)0.0000.017 (3)0.000
C40.040 (4)0.054 (4)0.043 (4)0.0000.019 (3)0.000
C50.058 (5)0.071 (5)0.037 (4)0.0000.024 (3)0.000
C60.058 (5)0.076 (5)0.035 (4)0.0000.006 (3)0.000
C70.032 (4)0.071 (5)0.048 (4)0.0000.006 (3)0.000
Geometric parameters (Å, º) top
Co1—N1i2.110 (3)N5—C21.360 (6)
Co1—N1ii2.110 (3)N5—H5A0.8600
Co1—N12.110 (3)C2—C31.383 (7)
Co1—N1iii2.110 (3)C2—C71.392 (7)
Co1—N32.157 (4)C3—C41.405 (7)
Co1—N3iii2.157 (4)C4—C51.369 (7)
N1—C11.150 (5)C4—H4A0.9300
N2—C1iv1.324 (5)C5—C61.407 (9)
N2—C11.324 (5)C5—H5B0.9300
N3—N41.314 (6)C6—C71.371 (8)
N3—C31.395 (6)C6—H6A0.9300
N4—N51.333 (6)C7—H7A0.9300
N1i—Co1—N1ii180.00 (16)N4—N5—H5A124.0
N1i—Co1—N189.81 (17)C2—N5—H5A124.0
N1ii—Co1—N190.19 (17)N1—C1—N2176.3 (4)
N1i—Co1—N1iii90.19 (17)N5—C2—C3104.0 (4)
N1ii—Co1—N1iii89.81 (17)N5—C2—C7133.6 (5)
N1—Co1—N1iii180.0 (2)C3—C2—C7122.4 (5)
N1i—Co1—N389.83 (12)C2—C3—N3107.8 (5)
N1ii—Co1—N390.17 (12)C2—C3—C4121.2 (5)
N1—Co1—N390.17 (12)N3—C3—C4131.0 (5)
N1iii—Co1—N389.83 (12)C5—C4—C3116.6 (6)
N1i—Co1—N3iii90.17 (12)C5—C4—H4A121.7
N1ii—Co1—N3iii89.83 (12)C3—C4—H4A121.7
N1—Co1—N3iii89.83 (12)C4—C5—C6121.6 (6)
N1iii—Co1—N3iii90.17 (12)C4—C5—H5B119.2
N3—Co1—N3iii180.0 (3)C6—C5—H5B119.2
C1—N1—Co1160.8 (3)C7—C6—C5122.3 (6)
C1iv—N2—C1115.5 (4)C7—C6—H6A118.9
N4—N3—C3108.3 (4)C5—C6—H6A118.9
N4—N3—Co1120.8 (3)C6—C7—C2116.0 (6)
C3—N3—Co1130.8 (3)C6—C7—H7A122.0
N3—N4—N5107.9 (4)C2—C7—H7A122.0
N4—N5—C2112.0 (4)
Symmetry codes: (i) x, y, z; (ii) x, y, z; (iii) x, y, z; (iv) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N5—H5A···N2v0.862.102.951 (6)173
Symmetry code: (v) x+1/2, y+1/2, z.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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