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The title compound, (C3H5N2)2[CoCl4], contains discrete [CoCl4]2− anions and two imidazolium C3H5N2+ cations. Various N—H...Cl hydrogen bonds form a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805007452/hb6164sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805007452/hb6164Isup2.hkl
Contains datablock I

CCDC reference: 270332

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.035
  • wR factor = 0.079
  • Data-to-parameter ratio = 24.3

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co1
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 (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.

Bis(imidazolium) tetrachlorocobaltate(II) top
Crystal data top
(C3H5N2)2[CoCl4]F(000) = 676
Mr = 338.91Dx = 1.697 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3299 reflections
a = 7.686 (3) Åθ = 2.2–28.3°
b = 13.498 (5) ŵ = 2.07 mm1
c = 12.808 (4) ÅT = 223 K
β = 93.138 (7)°Prism, blue
V = 1326.7 (8) Å30.24 × 0.18 × 0.14 mm
Z = 4
Data collection top
Bruker AXS APEX CCD
diffractometer
3299 independent reflections
Radiation source: fine-focus sealed tube2236 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.064
ω scansθmax = 28.3°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.650, Tmax = 0.750k = 1717
18064 measured reflectionsl = 1717
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 0.89 w = 1/[σ2(Fo2) + (0.0351P)2]
where P = (Fo2 + 2Fc2)/3
3299 reflections(Δ/σ)max < 0.001
136 parametersΔρmax = 0.38 e Å3
0 restraintsΔρmin = 0.33 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
Co10.74674 (4)0.24272 (2)0.73806 (2)0.03604 (11)
Cl10.88063 (9)0.33571 (5)0.86516 (5)0.05233 (18)
Cl20.61664 (9)0.34195 (5)0.61432 (5)0.05623 (19)
Cl30.53221 (8)0.13986 (5)0.78814 (5)0.05194 (18)
Cl40.95896 (8)0.14496 (5)0.67519 (5)0.05060 (18)
N10.0755 (3)0.33304 (16)0.51583 (19)0.0583 (6)
H10.01320.27930.51690.070*
N20.2315 (3)0.44841 (18)0.46434 (19)0.0606 (6)
H20.29220.48540.42420.061*
N30.3693 (3)0.37131 (19)1.03862 (18)0.0635 (7)
H30.38760.34431.09990.076*
H80.21730.49161.06590.076*
N40.2833 (3)0.46768 (19)0.9167 (3)0.0821 (9)
H40.23330.51620.88190.099*
C50.1482 (3)0.3671 (2)0.4350 (2)0.0515 (7)
H50.14280.33910.36780.062*
C60.1103 (4)0.3933 (2)0.5989 (2)0.0625 (8)
H60.07190.38500.66680.075*
C70.2081 (3)0.4656 (2)0.5663 (2)0.0569 (7)
H70.25320.51900.60640.068*
C80.2759 (4)0.4529 (2)1.0180 (3)0.0679 (9)
C90.4296 (3)0.33830 (18)0.9502 (2)0.0479 (6)
H90.49820.28130.94310.057*
C100.3787 (4)0.3971 (3)0.8760 (2)0.0738 (9)
H100.40430.39120.80530.089*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.03793 (19)0.03321 (18)0.03752 (18)0.00059 (15)0.00695 (13)0.00036 (13)
Cl10.0536 (4)0.0440 (4)0.0585 (4)0.0030 (3)0.0048 (3)0.0137 (3)
Cl20.0582 (4)0.0485 (4)0.0610 (4)0.0039 (3)0.0055 (3)0.0182 (3)
Cl30.0543 (4)0.0500 (4)0.0530 (4)0.0113 (3)0.0167 (3)0.0049 (3)
Cl40.0452 (4)0.0490 (4)0.0587 (4)0.0033 (3)0.0121 (3)0.0125 (3)
N10.0517 (15)0.0435 (14)0.0798 (18)0.0078 (11)0.0052 (12)0.0035 (12)
N20.0453 (14)0.0599 (16)0.0776 (17)0.0043 (12)0.0117 (12)0.0261 (13)
N30.0653 (17)0.0683 (17)0.0571 (15)0.0128 (14)0.0060 (12)0.0102 (12)
N40.0514 (17)0.0492 (17)0.142 (3)0.0044 (13)0.0238 (17)0.0330 (17)
C50.0508 (17)0.0543 (18)0.0499 (16)0.0009 (14)0.0077 (13)0.0067 (13)
C60.0555 (18)0.082 (2)0.0501 (17)0.0009 (16)0.0051 (14)0.0007 (15)
C70.0425 (16)0.0507 (18)0.076 (2)0.0009 (13)0.0074 (14)0.0168 (15)
C80.0459 (18)0.0498 (19)0.111 (3)0.0038 (14)0.0314 (18)0.0281 (18)
C90.0476 (16)0.0396 (15)0.0573 (17)0.0073 (12)0.0093 (12)0.0075 (12)
C100.083 (2)0.085 (2)0.0533 (19)0.001 (2)0.0017 (16)0.0038 (17)
Geometric parameters (Å, º) top
Co1—Cl12.2586 (8)N3—H30.8700
Co1—Cl22.2653 (8)N4—C81.317 (4)
Co1—Cl32.2744 (8)N4—C101.327 (4)
Co1—Cl42.2790 (8)N4—H40.8700
N1—C51.287 (3)C5—H50.9400
N1—C61.354 (3)C6—C71.314 (4)
N1—H10.8700C6—H60.9400
N2—C51.315 (3)C7—H70.9400
N2—C71.348 (3)C8—H80.9387
N2—H20.8700C9—C101.283 (4)
N3—C91.324 (3)C9—H90.9400
N3—C81.333 (4)C10—H100.9400
Cl1—Co1—Cl2109.99 (4)N1—C5—N2107.1 (2)
Cl1—Co1—Cl3116.40 (3)N1—C5—H5126.4
Cl2—Co1—Cl3105.02 (3)N2—C5—H5126.4
Cl1—Co1—Cl4105.65 (3)C7—C6—N1106.8 (3)
Cl2—Co1—Cl4113.09 (3)C7—C6—H6126.6
Cl3—Co1—Cl4106.86 (4)N1—C6—H6126.6
C5—N1—C6110.0 (2)C6—C7—N2106.8 (2)
C5—N1—H1125.0C6—C7—H7126.6
C6—N1—H1125.0N2—C7—H7126.6
C5—N2—C7109.4 (2)N4—C8—N3105.5 (2)
C5—N2—H2125.3N4—C8—H8127.5
C7—N2—H2125.3N3—C8—H8127.0
C9—N3—C8108.6 (2)C10—C9—N3108.6 (3)
C9—N3—H3125.7C10—C9—H9125.7
C8—N3—H3125.7N3—C9—H9125.7
C8—N4—C10109.5 (3)C9—C10—N4107.7 (3)
C8—N4—H4125.2C9—C10—H10126.1
C10—N4—H4125.2N4—C10—H10126.1
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···Cl1i0.872.653.292 (2)132
N1—H1···Cl4ii0.872.773.408 (2)132
N2—H2···Cl2iii0.872.493.242 (3)145
N3—H3···Cl3iv0.872.613.371 (3)147
N4—H4···Cl4v0.872.373.215 (3)164
Symmetry codes: (i) x1, y+1/2, z1/2; (ii) x1, y, z; (iii) x+1, y+1, z+1; (iv) x, y+1/2, z+1/2; (v) x+1, y+1/2, z+3/2.
 

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