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Ytterbium indium rhodium tetra­copper, YbIn1-xRhxCu4 [x = 0.19 (3)], an Rh-substituted version of the compound YbInCu4, has been synthesized from the correspondng elements using a Cu/In flux. Its structure is a substitutional derivative of the AuBe5 type (Pearson code cF24). All atoms occupy special positions: Yb (site symmetry \overline{4}3m), In/Rh (\overline{4}3m) and Cu (.3m). A greater Rh content in the solid solutions, although possible, could not be confirmed by structure analyses due to poor quality of the single crystals.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029941/wm2024sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029941/wm2024Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](b-Cu) = 0.000 Å
  • Disorder in main residue
  • R factor = 0.014
  • wR factor = 0.036
  • Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.82 PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 21.00 Perc. PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... IN/RH IN/RH CU PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... 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IN/RH IN/RH CU IN/RH PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 28.455 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 51.545 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 74.554 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 76.456 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 52.465 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 75.546 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 27.645 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 50.564 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 26.654 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 25.444 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 49.444 PLAT731_ALERT_1_C Bond Calc 2.9637(4), Rep 2.96371(13) ...... 3.08 su-Ra YB -CU 1.555 73.444
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 33.00 From the CIF: _reflns_number_total 96 Count of symmetry unique reflns 55 Completeness (_total/calc) 174.55% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 41 Fraction of Friedel pairs measured 0.745 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 128 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 125 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 2 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, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: XP in SHELXTL; software used to prepare material for publication: SHELXTL.

Ytterbium indium rhodium tetracopper top
Crystal data top
YbIn0.81Rh0.19Cu4Dx = 9.820 Mg m3
Mr = 539.73Mo Kα radiation, λ = 0.71073 Å
Cubic, F43mCell parameters from 1381 reflections
Hall symbol: F -4 2 3θ = 5–33°
a = 7.1469 (2) ŵ = 53.84 mm1
V = 365.05 (2) Å3T = 100 K
Z = 4Irregular fragment, grey
F(000) = 9370.06 × 0.05 × 0.04 mm
Data collection top
Bruker SMART APEX
diffractometer
96 independent reflections
Radiation source: fine-focus sealed tube96 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.054
Detector resolution: 8.3 pixels mm-1θmax = 33.0°, θmin = 4.9°
ω scansh = 1010
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
k = 1010
Tmin = 0.040, Tmax = 0.115l = 1010
1381 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0202P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.014(Δ/σ)max < 0.001
wR(F2) = 0.036Δρmax = 1.09 e Å3
S = 1.21Δρmin = 0.93 e Å3
96 reflectionsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
9 parametersExtinction coefficient: 0.0118 (7)
0 restraintsAbsolute structure: Flack (1983), 40 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.04 (3)
Special details top

Experimental. Data collection is performed with four batch runs at φ = 0.00 ° (450 frames), at φ = 90.00 ° (450 frames), at φ = 180.00 ° (450 frames), and at φ = 270.00 (450 frames). Frame width = 0.40 \& in ω. Data are merged, corrected for decay, and treated with multi-scan absorption corrections.

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)
Yb0.00000.00000.00000.0052 (2)
In0.25000.25000.25000.0043 (3)0.81 (3)
Rh0.25000.25000.25000.0043 (3)0.19 (3)
Cu0.62465 (5)0.62465 (5)0.62465 (5)0.0038 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Yb0.0052 (2)0.0052 (2)0.0052 (2)0.0000.0000.000
In0.0043 (3)0.0043 (3)0.0043 (3)0.0000.0000.000
Rh0.0043 (3)0.0043 (3)0.0043 (3)0.0000.0000.000
Cu0.0038 (2)0.0038 (2)0.0038 (2)0.00031 (14)0.00031 (14)0.00031 (14)
Geometric parameters (Å, º) top
Yb—Cui2.9637 (1)In/Rh—Cuvii2.9622 (1)
Yb—Cuii2.9637 (1)In/Rh—Cuviii2.9622 (1)
Yb—Cuiii2.9637 (1)In/Rh—Cuix2.9622 (1)
Yb—Cuiv2.9637 (1)In/Rh—Cuxvi2.9622 (1)
Yb—Cuv2.9637 (1)In/Rh—Cuxvii2.9622 (1)
Yb—Cuvi2.9637 (1)In/Rh—Cuxviii2.9622 (1)
Yb—Cuvii2.9637 (1)Cu—Cuxiii2.5197 (10)
Yb—Cuviii2.9637 (1)Cu—Cuxiv2.5197 (10)
Yb—Cuix2.9637 (1)Cu—Cuxv2.5197 (10)
Yb—Cux2.9637 (1)Cu—Cuxix2.5339 (10)
Yb—Cuxi2.9637 (1)Cu—Cuxx2.5339 (10)
Yb—Cuxii2.9637 (1)Cu—Cuxxi2.5339 (10)
In/Rh—Cuxiii2.9622 (1)Cu—In/Rhxxii2.9622 (1)
In/Rh—Cuxiv2.9622 (1)Cu—Rhxxii2.9622 (1)
In/Rh—Cuxv2.9622 (1)Cu—Rhxxiii2.9622 (1)
In/Rh—Cuiv2.9622 (1)Cu—Rhxxiv2.9622 (1)
In/Rh—Cuv2.9622 (1)Cu—In/Rhxxiii2.9622 (1)
In/Rh—Cuvi2.9622 (1)Cu—In/Rhxxiv2.9622 (1)
Cui—Yb—Cuii50.617 (19)Cuxv—In/Rh—Cuviii117.083 (7)
Cui—Yb—Cuiii50.617 (19)Cuiv—In/Rh—Cuviii95.248 (4)
Cuii—Yb—Cuiii50.617 (19)Cuv—In/Rh—Cuviii50.341 (19)
Cui—Yb—Cuiv116.988 (7)Cuvi—In/Rh—Cuviii50.64 (2)
Cuii—Yb—Cuiv95.184 (4)Cuvii—In/Rh—Cuviii95.248 (4)
Cuiii—Yb—Cuiv145.014 (15)Cuxiii—In/Rh—Cuix95.248 (4)
Cui—Yb—Cuv116.988 (7)Cuxiv—In/Rh—Cuix144.792 (15)
Cuii—Yb—Cuv145.014 (15)Cuxv—In/Rh—Cuix117.083 (7)
Cuiii—Yb—Cuv95.184 (4)Cuiv—In/Rh—Cuix50.64 (2)
Cuiv—Yb—Cuv116.988 (7)Cuv—In/Rh—Cuix95.248 (4)
Cui—Yb—Cuvi95.184 (4)Cuvi—In/Rh—Cuix95.248 (4)
Cuii—Yb—Cuvi116.988 (7)Cuvii—In/Rh—Cuix50.341 (19)
Cuiii—Yb—Cuvi145.014 (15)Cuviii—In/Rh—Cuix117.083 (7)
Cuiv—Yb—Cuvi50.31 (2)Cuxiii—In/Rh—Cuxvi50.64 (2)
Cuv—Yb—Cuvi95.184 (4)Cuxiv—In/Rh—Cuxvi95.248 (4)
Cui—Yb—Cuvii145.014 (15)Cuxv—In/Rh—Cuxvi95.248 (4)
Cuii—Yb—Cuvii116.988 (7)Cuiv—In/Rh—Cuxvi95.248 (4)
Cuiii—Yb—Cuvii95.184 (4)Cuv—In/Rh—Cuxvi95.248 (4)
Cuiv—Yb—Cuvii95.184 (4)Cuvi—In/Rh—Cuxvi144.792 (15)
Cuv—Yb—Cuvii50.617 (19)Cuvii—In/Rh—Cuxvi50.341 (19)
Cuvi—Yb—Cuvii116.988 (7)Cuviii—In/Rh—Cuxvi144.792 (15)
Cui—Yb—Cuviii95.184 (4)Cuix—In/Rh—Cuxvi50.341 (19)
Cuii—Yb—Cuviii145.014 (15)Cuxiii—In/Rh—Cuxvii95.248 (4)
Cuiii—Yb—Cuviii116.988 (7)Cuxiv—In/Rh—Cuxvii50.64 (2)
Cuiv—Yb—Cuviii95.184 (4)Cuxv—In/Rh—Cuxvii95.248 (4)
Cuv—Yb—Cuviii50.31 (2)Cuiv—In/Rh—Cuxvii144.792 (15)
Cuvi—Yb—Cuviii50.617 (19)Cuv—In/Rh—Cuxvii50.341 (19)
Cuvii—Yb—Cuviii95.184 (4)Cuvi—In/Rh—Cuxvii95.248 (4)
Cui—Yb—Cuix145.014 (15)Cuvii—In/Rh—Cuxvii95.248 (4)
Cuii—Yb—Cuix95.184 (4)Cuviii—In/Rh—Cuxvii50.341 (19)
Cuiii—Yb—Cuix116.988 (7)Cuix—In/Rh—Cuxvii144.792 (15)
Cuiv—Yb—Cuix50.617 (19)Cuxvi—In/Rh—Cuxvii117.083 (7)
Cuv—Yb—Cuix95.184 (4)Cuxiii—In/Rh—Cuxviii95.248 (4)
Cuvi—Yb—Cuix95.184 (4)Cuxiv—In/Rh—Cuxviii95.248 (4)
Cuvii—Yb—Cuix50.31 (2)Cuxv—In/Rh—Cuxviii50.64 (2)
Cuviii—Yb—Cuix116.988 (7)Cuiv—In/Rh—Cuxviii50.341 (19)
Cui—Yb—Cux50.31 (2)Cuv—In/Rh—Cuxviii144.792 (15)
Cuii—Yb—Cux95.184 (4)Cuvi—In/Rh—Cuxviii50.341 (19)
Cuiii—Yb—Cux95.184 (4)Cuvii—In/Rh—Cuxviii144.792 (15)
Cuiv—Yb—Cux95.184 (4)Cuviii—In/Rh—Cuxviii95.248 (4)
Cuv—Yb—Cux95.184 (4)Cuix—In/Rh—Cuxviii95.248 (4)
Cuvi—Yb—Cux50.617 (19)Cuxvi—In/Rh—Cuxviii117.083 (7)
Cuvii—Yb—Cux145.014 (15)Cuxvii—In/Rh—Cuxviii117.083 (7)
Cuviii—Yb—Cux50.617 (19)Cuxiii—Cu—Cuxiv60.001 (1)
Cuix—Yb—Cux145.014 (15)Cuxiii—Cu—Cuxv60.001 (1)
Cui—Yb—Cuxi95.184 (4)Cuxiv—Cu—Cuxv60.001 (1)
Cuii—Yb—Cuxi50.31 (2)Cuxiii—Cu—Cuxix179.999 (11)
Cuiii—Yb—Cuxi95.184 (4)Cuxiv—Cu—Cuxix120.0
Cuiv—Yb—Cuxi50.617 (19)Cuxv—Cu—Cuxix120.0
Cuv—Yb—Cuxi145.014 (15)Cuxiii—Cu—Cuxx120.0
Cuvi—Yb—Cuxi95.184 (4)Cuxiv—Cu—Cuxx180.00 (2)
Cuvii—Yb—Cuxi95.184 (4)Cuxv—Cu—Cuxx120.0
Cuviii—Yb—Cuxi145.014 (15)Cuxix—Cu—Cuxx60.0
Cuix—Yb—Cuxi50.617 (19)Cuxiii—Cu—Cuxxi120.0
Cux—Yb—Cuxi116.988 (7)Cuxiv—Cu—Cuxxi120.0
Cui—Yb—Cuxii95.184 (4)Cuxv—Cu—Cuxxi179.999 (11)
Cuii—Yb—Cuxii95.184 (4)Cuxix—Cu—Cuxxi60.0
Cuiii—Yb—Cuxii50.31 (2)Cuxx—Cu—Cuxxi60.0
Cuiv—Yb—Cuxii145.014 (15)Cuxiii—Cu—In/Rhxxii115.324 (11)
Cuv—Yb—Cuxii50.617 (19)Cuxiv—Cu—In/Rhxxii64.830 (9)
Cuvi—Yb—Cuxii145.014 (15)Cuxv—Cu—In/Rhxxii64.830 (9)
Cuvii—Yb—Cuxii50.617 (19)Cuxix—Cu—In/Rhxxii64.678 (11)
Cuviii—Yb—Cuxii95.184 (4)Cuxx—Cu—In/Rhxxii115.169 (10)
Cuix—Yb—Cuxii95.184 (4)Cuxxi—Cu—In/Rhxxii115.169 (10)
Cux—Yb—Cuxii116.988 (7)In/Rhxxii—Cu—Rhxxii0.0
Cuxi—Yb—Cuxii116.988 (7)In/Rhxxii—Cu—Rhxxiii117.084 (7)
Cuxiii—In/Rh—Cuxiv50.341 (19)In/Rhxxii—Cu—Rhxxiv117.084 (7)
Cuxiii—In/Rh—Cuxv50.341 (19)Cuxiii—Cu—In/Rhxxiii64.830 (9)
Cuxiv—In/Rh—Cuxv50.341 (19)Cuxiv—Cu—In/Rhxxiii115.324 (11)
Cuxiii—In/Rh—Cuiv117.083 (7)Cuxv—Cu—In/Rhxxiii64.830 (9)
Cuxiv—In/Rh—Cuiv144.792 (15)Cuxix—Cu—In/Rhxxiii115.169 (10)
Cuxv—In/Rh—Cuiv95.248 (5)Cuxx—Cu—In/Rhxxiii64.678 (11)
Cuxiii—In/Rh—Cuv117.083 (7)Cuxxi—Cu—In/Rhxxiii115.169 (9)
Cuxiv—In/Rh—Cuv95.248 (4)In/Rhxxii—Cu—In/Rhxxiii117.084 (7)
Cuxv—In/Rh—Cuv144.792 (15)Rhxxii—Cu—In/Rhxxiii117.084 (7)
Cuiv—In/Rh—Cuv117.083 (7)Rhxxiii—Cu—In/Rhxxiii0.0
Cuxiii—In/Rh—Cuvi144.792 (15)Rhxxiv—Cu—In/Rhxxiii117.084 (7)
Cuxiv—In/Rh—Cuvi117.083 (7)Cuxiii—Cu—In/Rhxxiv64.830 (9)
Cuxv—In/Rh—Cuvi95.248 (5)Cuxiv—Cu—In/Rhxxiv64.830 (9)
Cuiv—In/Rh—Cuvi50.341 (19)Cuxv—Cu—In/Rhxxiv115.324 (11)
Cuv—In/Rh—Cuvi95.248 (4)Cuxix—Cu—In/Rhxxiv115.169 (9)
Cuxiii—In/Rh—Cuvii95.248 (4)Cuxx—Cu—In/Rhxxiv115.169 (9)
Cuxiv—In/Rh—Cuvii117.083 (7)Cuxxi—Cu—In/Rhxxiv64.678 (11)
Cuxv—In/Rh—Cuvii144.792 (15)In/Rhxxii—Cu—In/Rhxxiv117.084 (7)
Cuiv—In/Rh—Cuvii95.248 (4)Rhxxii—Cu—In/Rhxxiv117.084 (7)
Cuv—In/Rh—Cuvii50.64 (2)Rhxxiii—Cu—In/Rhxxiv117.084 (7)
Cuvi—In/Rh—Cuvii117.083 (7)Rhxxiv—Cu—In/Rhxxiv0.0
Cuxiii—In/Rh—Cuviii144.792 (15)In/Rhxxiii—Cu—In/Rhxxiv117.084 (7)
Cuxiv—In/Rh—Cuviii95.248 (5)
Symmetry codes: (i) x1, y+1/2, z+1/2; (ii) x+1/2, y1, z+1/2; (iii) x+1/2, y+1/2, z1; (iv) x1/2, y+1/2, z+1; (v) x1/2, y+1, z+1/2; (vi) x+1/2, y1/2, z+1; (vii) x+1, y1/2, z+1/2; (viii) x+1/2, y+1, z1/2; (ix) x+1, y+1/2, z1/2; (x) x1, y1/2, z1/2; (xi) x1/2, y1, z1/2; (xii) x1/2, y1/2, z1; (xiii) x, y+1, z+1; (xiv) x+1, y, z+1; (xv) x+1, y+1, z; (xvi) x, y1/2, z1/2; (xvii) x1/2, y, z1/2; (xviii) x1/2, y1/2, z; (xix) x, y+3/2, z+3/2; (xx) x+3/2, y, z+3/2; (xxi) x+3/2, y+3/2, z; (xxii) x, y+1/2, z+1/2; (xxiii) x+1/2, y, z+1/2; (xxiv) x+1/2, y+1/2, z.
 

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