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Cerium palladium indide, CePdIn, crystallizes in the hexag­onal space group P\overline 62m and belongs to the ZrNiAl structure type.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008566/wm6014sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008566/wm6014Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](In-Pd) = 0.002 Å
  • R factor = 0.040
  • wR factor = 0.112
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.795 STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.380 From the CIF: _refine_ls_abs_structure_Flack_su 0.140 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.38 PLAT731_ALERT_1_C Bond Calc 2.948(4), Rep 2.9484(19) ...... 2.11 su-Rat PD1 -IN 1.555 7.665 PLAT731_ALERT_1_C Bond Calc 3.071(2), Rep 3.0710(8) ...... 2.50 su-Rat PD1 -CE 1.555 7.665 PLAT731_ALERT_1_C Bond Calc 3.071(2), Rep 3.0710(8) ...... 2.50 su-Rat PD1 -CE 1.555 7.666
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.05 From the CIF: _reflns_number_total 195 Count of symmetry unique reflns 118 Completeness (_total/calc) 165.25% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 77 Fraction of Friedel pairs measured 0.653 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1998); software used to prepare material for publication: WinGX (Farrugia, 1999).

Cerium palladium indide top
Crystal data top
CePdInDx = 8.715 Mg m3
Mr = 361.34Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P62mCell parameters from 25 reflections
Hall symbol: P -6 -2θ = 7.3–18.9°
a = 7.7036 (15) ŵ = 30.63 mm1
c = 4.0190 (14) ÅT = 293 K
V = 206.56 (9) Å3Prism, metallic dark grey
Z = 30.09 × 0.03 × 0.03 mm
F(000) = 459
Data collection top
Enraf–Nonius CAD-4
diffractometer
171 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.077
Graphite monochromatorθmax = 27.1°, θmin = 3.1°
ω scansh = 09
Absorption correction: ψ scan
(North et al., 1968)
k = 98
Tmin = 0.285, Tmax = 0.393l = 05
551 measured reflections1 standard reflections every 120 min
195 independent reflections intensity decay: 1%
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)] = 0.040 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.112(Δ/σ)max < 0.001
S = 0.80Δρmax = 1.59 e Å3
195 reflectionsΔρmin = 1.90 e Å3
13 parametersAbsolute structure: Flack (1983), 118 Friedel pairs
0 restraintsAbsolute structure parameter: 0.38 (14)
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. andis 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
In0.2487 (4)0.00000.50000.0082 (7)
Ce0.5868 (3)0.00000.00000.0086 (7)
Pd10.33330.66670.50000.0081 (8)
Pd20.00000.00000.00000.0093 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
In0.0105 (11)0.0089 (15)0.0047 (13)0.0044 (7)0.0000.000
Ce0.0104 (10)0.0113 (12)0.0045 (10)0.0057 (6)0.0000.000
Pd10.0096 (11)0.0096 (11)0.0050 (19)0.0048 (6)0.0000.000
Pd20.0105 (15)0.0105 (15)0.007 (3)0.0053 (8)0.0000.000
Geometric parameters (Å, º) top
In—Pd22.777 (2)Ce—Inxv3.4267 (18)
In—Pd2i2.777 (2)Ce—Inxvi3.4267 (18)
In—Pd1ii2.9484 (19)Ce—Cexii4.0190 (14)
In—Pd1iii2.9484 (19)Pd1—Inxvii2.9484 (19)
In—Cei3.290 (3)Pd1—Iniii2.9484 (19)
In—Ce3.290 (3)Pd1—Inviii2.9484 (19)
In—Iniv3.319 (5)Pd1—Ceiii3.0710 (8)
In—Iniii3.319 (5)Pd1—Cexviii3.0710 (8)
In—Cev3.4267 (18)Pd1—Cexix3.0710 (8)
In—Cevi3.4267 (18)Pd1—Cexvii3.0710 (8)
In—Cevii3.4267 (18)Pd1—Ceviii3.0710 (8)
In—Ceviii3.4267 (18)Pd1—Cevi3.0710 (8)
Ce—Pd1iii3.0710 (8)Pd2—Inxx2.777 (2)
Ce—Pd1ix3.0710 (8)Pd2—Iniii2.777 (2)
Ce—Pd1x3.0710 (8)Pd2—Iniv2.777 (2)
Ce—Pd1ii3.0710 (8)Pd2—Inx2.777 (2)
Ce—Pd2xi3.183 (3)Pd2—Inxii2.777 (2)
Ce—Inxii3.290 (3)Pd2—Ceviii3.183 (3)
Ce—Inxiii3.4267 (18)Pd2—Cexxi3.183 (3)
Ce—Inxiv3.4267 (18)Pd2—Cev3.183 (3)
Pd2—In—Pd2i92.73 (8)Pd2i—In—Pd1ii116.941 (6)
Pd2—In—Pd1ii116.941 (6)Pd2—In—Pd1iii116.941 (6)
Symmetry codes: (i) x, y, z+1; (ii) x, y1, z; (iii) y, x, z; (iv) x, x+y, z; (v) y, x1, z; (vi) x+1, x+y+1, z+1; (vii) y, x1, z+1; (viii) x+1, x+y+1, z; (ix) x, y1, z1; (x) y, x, z1; (xi) x+1, y, z; (xii) x, y, z1; (xiii) y+1, x, z; (xiv) x+1, x+y, z1; (xv) y+1, x, z1; (xvi) x+1, x+y, z; (xvii) x, y+1, z; (xviii) x, y+1, z+1; (xix) y, x, z+1; (xx) x, x+y, z1; (xxi) x1, y, z.
 

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