Download citation
Download citation
link to html
The crystal structure of Cs3ZnCl5 is isotypic with Cs3CoCl5 and Cs3NiCl5. All atoms are located on crystallographic symmetry elements, Cs at m2m and 422, Zn at {\overline 4}2m, and Cl at 4/m and m.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015899/bi2165sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015899/bi2165Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](n-Cl) = 0.001 Å
  • R factor = 0.010
  • wR factor = 0.035
  • Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found



Alert level B CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order. Zn precedes Cl Sequence must be C, H, then alphabetical.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: JANA2000 (Petříček et al., 2000); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: JANA2000.

Tricaesium tetrachloridozincate(II) chloride top
Crystal data top
Cs3ZnCl5Dx = 3.440 Mg m3
Mr = 641.4Mo Kα radiation, λ = 0.71069 Å
Tetragonal, I4/mcmCell parameters from 6777 reflections
Hall symbol: -I 4 2cθ = 2.6–26.5°
a = 9.2421 (18) ŵ = 11.69 mm1
c = 14.4928 (15) ÅT = 292 K
V = 1237.9 (4) Å3Prism, colourless
Z = 40.20 × 0.12 × 0.05 mm
F(000) = 1120
Data collection top
Oxford XCalibur2 CCD area-detector
diffractometer
374 independent reflections
Radiation source: X-ray tube349 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.023
ω scansθmax = 26.6°, θmin = 2.8°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2006)
h = 1111
Tmin = 0.103, Tmax = 0.290k = 1111
7208 measured reflectionsl = 1818
Refinement top
Refinement on F20 constraints
R[F > 3σ(F)] = 0.010Weighting scheme based on measured s.u.'s w = 1/[σ2(I) + 0.0009I2]
wR(F) = 0.035(Δ/σ)max = 0.008
S = 1.01Δρmax = 0.17 e Å3
374 reflectionsΔρmin = 0.22 e Å3
18 parametersExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraintsExtinction coefficient: 0.0061 (2)
Special details top

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors are based on F, with F set to zero for negative F2. The threshold expression of F2 > n*σ(F2) is used only for calculating R-factors etc. and is not relevant to the choice of reflections for refinement.

The program used for refinement, Jana2000, uses the weighting scheme based on the experimental expectations, see _refine_ls_weighting_details, that does not force S to be one. Therefore the values of S are usually larger then the ones from the SHELX program.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs10.334245 (15)0.165755 (15)10.03014 (9)
Cs2100.750.04073 (11)
Zn10.500.750.02556 (13)
Cl10.50.510.0340 (3)
Cl20.63920 (6)0.13920 (6)0.84233 (5)0.04076 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.02764 (15)0.02764 (15)0.03515 (18)0.00189 (6)00
Cs20.04327 (17)0.04327 (17)0.0356 (2)000
Zn10.0280 (2)0.0280 (2)0.0206 (3)000
Cl10.0294 (3)0.0294 (3)0.0431 (6)000
Cl20.0429 (2)0.0429 (2)0.0364 (3)0.0125 (3)0.0061 (2)0.0061 (2)
Geometric parameters (Å, º) top
Zn1—Cl22.2584 (6)Cs1—Cl2viii3.4236 (6)
Zn1—Cl2i2.2584 (6)Cs2—Cl1ix3.6232 (7)
Zn1—Cl2ii2.2584 (6)Cs2—Cl1x3.6232 (7)
Zn1—Cl2iii2.2584 (6)Cs2—Cl23.8164 (6)
Cs1—Cl13.4481 (7)Cs2—Cl2xi3.8164 (6)
Cs1—Cl1iv3.4481 (7)Cs2—Cl2xii3.8164 (6)
Cs1—Cl23.6367 (6)Cs2—Cl2i3.8164 (6)
Cs1—Cl2v3.6367 (6)Cs2—Cl2xiii3.8164 (6)
Cs1—Cl2vi3.4236 (6)Cs2—Cl2xiv3.8164 (6)
Cs1—Cl2ii3.6367 (6)Cs2—Cl2xv3.8164 (6)
Cs1—Cl2vii3.6367 (6)Cs2—Cl2xvi3.8164 (6)
Cl2—Zn1—Cl2i110.55 (2)Cl2ii—Zn1—Cl2107.33 (2)
Cl2—Zn1—Cl2ii107.33 (2)Cl2ii—Zn1—Cl2i110.55 (2)
Cl2—Zn1—Cl2iii110.55 (2)Cl2ii—Zn1—Cl2iii110.55 (2)
Cl2i—Zn1—Cl2110.55 (2)Cl2iii—Zn1—Cl2110.55 (2)
Cl2i—Zn1—Cl2ii110.55 (2)Cl2iii—Zn1—Cl2i107.33 (2)
Cl2i—Zn1—Cl2iii107.33 (2)Cl2iii—Zn1—Cl2ii110.55 (2)
Symmetry codes: (i) y+1/2, x+1/2, z+3/2; (ii) x+1, y, z; (iii) y+1/2, x1/2, z+3/2; (iv) x+1/2, y1/2, z; (v) x+1, y, z+2; (vi) y, x+1, z+2; (vii) x, y, z+2; (viii) y, x+1, z; (ix) x+1/2, y1/2, z1/2; (x) x+3/2, y1/2, z; (xi) x+3/2, y+1/2, z+3/2; (xii) y+1, x1, z; (xiii) x+2, y, z; (xiv) x+1/2, y1/2, z+3/2; (xv) y+1, x+1, z; (xvi) y+3/2, x1/2, z+3/2.
 

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