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Single crystals of tris­odium discandium tris­borate have been grown by slowly cooling a NaBO2-containing melt from 1273 K to room temperature. The title compound adopts a new structure type and contains distorted ScO6 octa­hedra, NaO8 polyhedra and triangular BO3 groups as simple building units. Two ScO6 octa­hedra share triangular faces along the c axis, forming an [Sc2O9] dimer. By sharing corners and edges with the other building units, the three-dimensional framework is accomplished. All atoms except O1 are in special positions: Sc (site symmetry 3.), Na (.2), O2 (.2) and B (.2).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806036737/wm2044sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806036737/wm2044Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](O-B) = 0.002 Å
  • R factor = 0.019
  • wR factor = 0.055
  • Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O1 .. O1 .. 2.36 Ang.
Author Response: The typical distance between two O atoms in a planner BO3 triangle is 2.37 Ang.

Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.33 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.90 PLAT731_ALERT_1_C Bond Calc 2.5038(18), Rep 2.5037(8) ...... 2.25 su-Ra NA -O2 1.555 2.655 PLAT732_ALERT_1_C Angle Calc 92.08(8), Rep 92.07(3) ...... 2.67 su-Ra B -O2 -NA 1.555 1.555 1.555
Alert level G 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 0.902 Tmax scaled 0.766 Tmin scaled 0.652 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Balls and Sticks (Kang & Ozawa, 2002) and DIAMOND (Brandenburg, 2004); software used to prepare material for publication: enCIFer (Allen et al., 2005).

Trisodium discandium trisorthoborate top
Crystal data top
Na3Sc2(BO3)3Dx = 2.614 Mg m3
Mr = 335.32Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3cCell parameters from 1053 reflections
Hall symbol: -R 3 2"cθ = 2.9–27.5°
a = 8.6128 (6) ŵ = 1.77 mm1
c = 19.897 (2) ÅT = 293 K
V = 1278.24 (18) Å3Block, colourless
Z = 60.3 × 0.2 × 0.15 mm
F(000) = 972
Data collection top
Rigaku Mercury CCD
diffractometer
329 independent reflections
Radiation source: fine-focus sealed tube326 reflections with I > 2σ(I)
Graphite Monochromator monochromatorRint = 0.020
Detector resolution: 14.6306 pixels mm-1θmax = 27.5°, θmin = 4.7°
ω scansh = 1111
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2000)
k = 1111
Tmin = 0.723, Tmax = 0.850l = 2525
2758 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0181P)2 + 2.8185P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.019(Δ/σ)max < 0.001
wR(F2) = 0.055Δρmax = 0.30 e Å3
S = 1.40Δρmin = 0.48 e Å3
329 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
29 parametersExtinction coefficient: 0.0145 (11)
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
Sc0.66670.33330.00543 (2)0.0053 (2)
Na1.00211 (11)0.33330.08330.0220 (3)
O10.69320 (16)0.55068 (16)0.04304 (6)0.0178 (3)
O20.66670.15509 (17)0.08330.0102 (4)
B0.66670.0054 (3)0.08330.0072 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sc0.0057 (2)0.0057 (2)0.0045 (3)0.00284 (12)00
Na0.0132 (4)0.0231 (5)0.0330 (6)0.0115 (3)0.0030 (2)0.0059 (4)
O10.0161 (6)0.0189 (6)0.0221 (7)0.0115 (5)0.0060 (4)0.0128 (5)
O20.0157 (8)0.0091 (5)0.0081 (7)0.0078 (4)0.0009 (5)0.0004 (3)
B0.0069 (10)0.0076 (8)0.0069 (9)0.0034 (5)0.0003 (7)0.0001 (4)
Geometric parameters (Å, º) top
Sc—O1i2.0146 (11)Na—Bvii2.807 (2)
Sc—O1ii2.0146 (11)Na—O1viii2.8220 (12)
Sc—O12.0146 (11)Na—O1ix2.8220 (12)
Sc—O2iii2.1816 (11)Na—B2.9032 (12)
Sc—O2ii2.1816 (11)Na—Bii2.9032 (12)
Sc—O22.1816 (11)Na—Sciii3.2786 (9)
Sc—Sciii3.1001 (9)B—O21.382 (3)
Sc—Na3.2787 (9)O2—Sciii2.1816 (11)
Sc—Nai3.2787 (9)O2—Nai2.5037 (8)
Sc—Naii3.2787 (9)O1—Bx1.3624 (15)
Sc—Naiv3.3630 (5)O1—Nav2.4302 (14)
Sc—Nav3.3630 (5)O1—Naii2.7644 (13)
Na—O1v2.4302 (14)O1—Naxi2.8220 (12)
Na—O1vi2.4302 (14)B—O1xii1.3624 (15)
Na—O22.5037 (8)B—O1viii1.3624 (15)
Na—O2ii2.5037 (8)B—Naxiii2.807 (2)
Na—O1iii2.7643 (13)B—Nai2.9032 (12)
Na—O1i2.7644 (13)
O1i—Sc—O1ii98.99 (5)O1iii—Na—O1viii76.13 (4)
O1i—Sc—O198.99 (5)O1i—Na—O1viii98.10 (3)
O1ii—Sc—O198.99 (5)O1v—Na—O1ix70.92 (5)
O1i—Sc—O2iii162.57 (5)O1vi—Na—O1ix122.54 (3)
O1ii—Sc—O2iii88.47 (4)O2—Na—O1ix113.76 (5)
O1—Sc—O2iii95.34 (4)O2ii—Na—O1ix52.60 (4)
O1i—Sc—O2ii95.34 (4)O1iii—Na—O1ix98.10 (3)
O1ii—Sc—O2ii162.57 (5)O1i—Na—O1ix76.13 (4)
O1—Sc—O2ii88.47 (4)Bvii—Na—O1ix96.93 (3)
O2iii—Sc—O2ii75.09 (5)O1viii—Na—O1ix166.14 (6)
O1i—Sc—O288.47 (4)B—O2—Sciii134.72 (3)
O1ii—Sc—O295.34 (4)B—O2—Sc134.72 (3)
O1—Sc—O2162.57 (5)Sciii—O2—Sc90.55 (6)
O2iii—Sc—O275.09 (4)B—O2—Na92.07 (3)
O2ii—Sc—O275.09 (4)Sciii—O2—Na88.54 (3)
O1v—Na—O1vi58.07 (5)Sc—O2—Na88.54 (3)
O1v—Na—O2158.42 (3)B—O2—Nai92.07 (3)
O1vi—Na—O2123.49 (4)Sciii—O2—Nai88.54 (3)
O1v—Na—O2ii123.49 (4)Sc—O2—Nai88.54 (3)
O1vi—Na—O2ii158.42 (3)Na—O2—Nai175.85 (7)
O2—Na—O2ii64.15 (7)Bx—O1—Sc165.57 (10)
O1v—Na—O1iii129.23 (4)Bx—O1—Nav91.00 (10)
O1vi—Na—O1iii94.78 (3)Sc—O1—Nav97.90 (4)
O2—Na—O1iii72.01 (3)Bx—O1—Naii101.50 (7)
O2ii—Na—O1iii67.37 (3)Sc—O1—Naii85.10 (5)
O1v—Na—O1i94.78 (3)Nav—O1—Naii114.82 (5)
O1vi—Na—O1i129.23 (4)Bx—O1—Naxi79.58 (8)
O2—Na—O1i67.37 (3)Sc—O1—Naxi86.41 (4)
O2ii—Na—O1i72.01 (3)Nav—O1—Naxi141.28 (5)
O1iii—Na—O1i131.68 (6)Naii—O1—Naxi103.87 (4)
O1v—Na—O1viii122.53 (3)O1xii—B—O1viii119.94 (19)
O1vi—Na—O1viii70.92 (5)O1xii—B—O2120.03 (9)
O2—Na—O1viii52.61 (4)O1viii—B—O2120.03 (9)
O2ii—Na—O1viii113.76 (5)
Symmetry codes: (i) x+y+1, x+1, z; (ii) y+1, xy, z; (iii) y+1/3, x1/3, z+1/6; (iv) xy, x1, z; (v) x+2, y+1, z; (vi) x+y+4/3, y1/3, z+1/6; (vii) y+4/3, x1/3, z+1/6; (viii) y+4/3, x+2/3, z+1/6; (ix) xy+1, x, z; (x) y+2/3, x+4/3, z1/6; (xi) y, x+y+1, z; (xii) y, x+y, z; (xiii) y+1, xy1, z.
 

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