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In the title mononuclear zinc complex, [ZnCl2(C8H7N3)2]·0.5H2O, the Zn atom is located on a twofold axis and has a slightly distorted octa­hedral geometry consisting of four N atoms from two 2-(2-pyrid­yl)imidazole ligands and two Cl anions. The complex mol­ecules are connected through inter­molecular hydrogen bonds, forming a two-dimensional layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604921X/hy2029sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604921X/hy2029Isup2.hkl
Contains datablock I

CCDC reference: 630011

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in solvent or counterion
  • R factor = 0.028
  • wR factor = 0.091
  • Data-to-parameter ratio = 17.1

checkCIF/PLATON results

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Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 2.91 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . O1W PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) ....... ? PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc.
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C16 H15 Cl2 N6 O0.5 Zn1 Atom count from _chemical_formula_moiety:C16 H16 Cl2 N6 O0.5 Zn1 ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 2.911 Tmax scaled 0.635 Tmin scaled 0.611 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 8 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.

cis-Dichlorobis[2-(2-pyridyl)-1H-imidazole-κN3]zinc(II) hemihydrate top
Crystal data top
[ZnCl2(C8H7N3)2]·0.5H2OF(000) = 884
Mr = 435.62Dx = 1.557 Mg m3
Orthorhombic, PnnaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2bcCell parameters from 1500 reflections
a = 9.279 (5) Åθ = 2.1–28.3°
b = 16.055 (5) ŵ = 1.62 mm1
c = 12.474 (5) ÅT = 293 K
V = 1858.3 (14) Å3Block, colorless
Z = 40.32 × 0.29 × 0.28 mm
Data collection top
Bruker APEX CCD area-detector
diffractometer
2222 independent reflections
Radiation source: fine-focus sealed tube1740 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.049
φ and ω scansθmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 912
Tmin = 0.210, Tmax = 0.218k = 2113
10539 measured reflectionsl = 1516
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.091 w = 1/[σ2(Fo2) + (0.0581P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
2222 reflectionsΔρmax = 0.40 e Å3
130 parametersΔρmin = 0.18 e Å3
3 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0031 (6)
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*/UeqOcc. (<1)
C10.6967 (2)0.10776 (12)0.27670 (17)0.0531 (5)
H10.72050.10760.34910.064*
C20.5880 (3)0.05656 (15)0.24238 (16)0.0616 (6)
H20.53990.02200.29030.074*
C30.5513 (2)0.05737 (13)0.13530 (19)0.0685 (6)
H30.47620.02430.11040.082*
C40.6268 (2)0.10759 (11)0.06517 (17)0.0590 (5)
H40.60560.10780.00770.071*
C50.73536 (17)0.15782 (10)0.10670 (14)0.0430 (4)
C60.82012 (18)0.21589 (11)0.04298 (13)0.0420 (4)
C70.9724 (2)0.31290 (13)0.00626 (15)0.0533 (5)
H71.04380.35310.01360.064*
C80.9047 (2)0.29267 (14)0.08702 (15)0.0593 (5)
H80.92050.31620.15410.071*
N10.91890 (17)0.26482 (9)0.08722 (13)0.0430 (4)
N20.80971 (18)0.23158 (11)0.06266 (13)0.0525 (4)
N30.77016 (15)0.15796 (9)0.21100 (12)0.0431 (3)
Cl11.12895 (5)0.36368 (3)0.26218 (3)0.04627 (15)
Zn10.95416 (3)0.25000.25000.04107 (14)
O1W0.25000.50000.0704 (4)0.1045 (17)0.50
H50.752 (2)0.2060 (14)0.1113 (16)0.068 (6)*
H1A0.178 (8)0.492 (6)0.031 (7)0.102*0.25
H1B0.257 (10)0.457 (4)0.109 (7)0.102*0.25
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0581 (12)0.0482 (10)0.0530 (10)0.0007 (9)0.0088 (9)0.0032 (9)
C20.0619 (13)0.0469 (12)0.0759 (16)0.0093 (10)0.0139 (10)0.0040 (9)
C30.0652 (14)0.0562 (12)0.0842 (16)0.0181 (10)0.0028 (11)0.0016 (12)
C40.0605 (12)0.0550 (11)0.0614 (13)0.0126 (10)0.0107 (9)0.0025 (10)
C50.0402 (9)0.0400 (9)0.0488 (9)0.0019 (7)0.0022 (7)0.0016 (7)
C60.0412 (9)0.0446 (9)0.0403 (9)0.0014 (8)0.0067 (7)0.0025 (8)
C70.0521 (11)0.0610 (12)0.0469 (10)0.0120 (9)0.0055 (8)0.0099 (9)
C80.0584 (11)0.0762 (14)0.0431 (10)0.0123 (11)0.0070 (9)0.0149 (10)
N10.0435 (8)0.0486 (8)0.0368 (8)0.0049 (6)0.0039 (7)0.0026 (6)
N20.0496 (9)0.0666 (10)0.0413 (9)0.0077 (7)0.0107 (7)0.0013 (8)
N30.0430 (8)0.0424 (8)0.0438 (7)0.0004 (6)0.0024 (6)0.0010 (7)
Cl10.0479 (3)0.0454 (3)0.0455 (3)0.00158 (18)0.00588 (17)0.00051 (17)
Zn10.0431 (2)0.0483 (2)0.03185 (19)0.0000.0000.00009 (11)
O1W0.144 (6)0.080 (3)0.089 (4)0.019 (3)0.0000.000
Geometric parameters (Å, º) top
C1—N31.336 (2)C7—N11.365 (2)
C1—C21.370 (3)C7—H70.9300
C1—H10.9300C8—N21.353 (3)
C2—C31.378 (3)C8—H80.9300
C2—H20.9300N1—Zn12.0704 (18)
C3—C41.380 (3)N2—H50.91 (2)
C3—H30.9300N3—Zn12.3099 (16)
C4—C51.391 (2)Cl1—Zn12.4463 (9)
C4—H40.9300Zn1—N1i2.0704 (18)
C5—N31.340 (2)Zn1—N3i2.3099 (16)
C5—C61.456 (2)Zn1—Cl1i2.4463 (9)
C6—N11.327 (2)O1W—H1A0.841 (10)
C6—N21.345 (2)O1W—H1B0.842 (10)
C7—C81.362 (3)
N3—C1—C2123.08 (19)C6—N1—Zn1116.68 (12)
N3—C1—H1118.5C7—N1—Zn1137.16 (13)
C2—C1—H1118.5C6—N2—C8108.00 (16)
C1—C2—C3118.6 (2)C6—N2—H5127.7 (13)
C1—C2—H2120.7C8—N2—H5124.2 (13)
C3—C2—H2120.7C1—N3—C5118.12 (16)
C2—C3—C4119.6 (2)C1—N3—Zn1129.32 (13)
C2—C3—H3120.2C5—N3—Zn1112.55 (11)
C4—C3—H3120.2N1i—Zn1—N1161.81 (9)
C3—C4—C5118.04 (19)N1i—Zn1—N390.93 (6)
C3—C4—H4121.0N1—Zn1—N375.53 (6)
C5—C4—H4121.0N1i—Zn1—N3i75.53 (6)
N3—C5—C4122.49 (16)N1—Zn1—N3i90.93 (6)
N3—C5—C6113.50 (15)N3—Zn1—N3i84.68 (8)
C4—C5—C6124.01 (16)N1i—Zn1—Cl197.45 (4)
N1—C6—N2110.25 (17)N1—Zn1—Cl194.59 (4)
N1—C6—C5121.67 (15)N3—Zn1—Cl1168.64 (4)
N2—C6—C5128.03 (16)N3i—Zn1—Cl189.98 (5)
C8—C7—N1109.24 (17)N1i—Zn1—Cl1i94.59 (4)
C8—C7—H7125.4N1—Zn1—Cl1i97.45 (4)
N1—C7—H7125.4N3—Zn1—Cl1i89.98 (5)
N2—C8—C7106.35 (16)N3i—Zn1—Cl1i168.64 (4)
N2—C8—H8126.8Cl1—Zn1—Cl1i96.95 (4)
C7—C8—H8126.8H1A—O1W—H1B105.7 (17)
C6—N1—C7106.16 (15)
N3—C1—C2—C30.7 (3)C6—C5—N3—C1178.86 (15)
C1—C2—C3—C41.7 (3)C4—C5—N3—Zn1179.55 (14)
C2—C3—C4—C51.9 (3)C6—C5—N3—Zn10.56 (17)
C3—C4—C5—N31.1 (3)C7—N1—Zn1—N1i135.6 (2)
C3—C4—C5—C6177.77 (17)C6—N1—Zn1—N32.43 (13)
N3—C5—C6—N11.6 (2)C7—N1—Zn1—N3178.6 (2)
C4—C5—C6—N1177.36 (18)C6—N1—Zn1—N3i86.69 (14)
N3—C5—C6—N2178.63 (17)C7—N1—Zn1—N3i94.3 (2)
C4—C5—C6—N20.3 (3)C6—N1—Zn1—Cl1176.75 (13)
N1—C7—C8—N20.3 (2)C7—N1—Zn1—Cl14.2 (2)
N2—C6—N1—C70.0 (2)C6—N1—Zn1—Cl1i85.62 (13)
C5—C6—N1—C7177.53 (16)C7—N1—Zn1—Cl1i93.4 (2)
N2—C6—N1—Zn1179.33 (12)C1—N3—Zn1—N1i10.03 (15)
C5—C6—N1—Zn13.2 (2)C5—N3—Zn1—N1i169.30 (12)
C8—C7—N1—C60.2 (2)C1—N3—Zn1—N1177.75 (16)
C8—C7—N1—Zn1179.26 (15)C5—N3—Zn1—N11.59 (11)
N1—C6—N2—C80.1 (2)C1—N3—Zn1—N3i85.41 (15)
C5—C6—N2—C8177.17 (18)C5—N3—Zn1—N3i93.93 (12)
C7—C8—N2—C60.2 (2)C1—N3—Zn1—Cl1147.68 (16)
C2—C1—N3—C50.1 (3)C5—N3—Zn1—Cl131.7 (3)
C2—C1—N3—Zn1179.23 (16)C1—N3—Zn1—Cl1i84.55 (15)
C4—C5—N3—C10.1 (3)C5—N3—Zn1—Cl1i96.11 (11)
Symmetry code: (i) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H5···Cl1ii0.91 (2)2.25 (2)3.151 (2)174.3 (18)
Symmetry code: (ii) x1/2, y+1/2, z1/2.
 

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