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The title compound was obtained by microwave-assisted hydro­thermal synthesis at 463 K. It is isostructural with the mineral horváthite, NaY(CO3)F2. The structure is built up from (010) infinite [NaYbCO3]2+ layers inter­spersed by fluoride ions. All the atoms except F have site symmetry m.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806015716/hb2041sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806015716/hb2041Isup2.hkl
Contains datablock I

CCDC reference: 296558

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](O-C) = 0.012 Å
  • R factor = 0.030
  • wR factor = 0.077
  • Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.10
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: STADI4 (Stoe & Cie, 1998); cell refinement: STADI4; data reduction: X-RED32 (Stoe & Cie, 1998); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: enCIFer (Version 1.0; Allen et al., 2004).

Sodium ytterbium carbonate difluoride, NaYb(CO3)F2 top
Crystal data top
NaYb(CO3)F2F(000) = 516
Mr = 294.04Dx = 4.973 Mg m3
Dm = 4.95 (1) Mg m3
Dm measured by pycnometery
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 32 reflections
a = 6.243 (1) Åθ = 28–32°
b = 6.892 (2) ŵ = 23.86 mm1
c = 9.127 (2) ÅT = 298 K
V = 392.71 (16) Å3Parallelepiped, colorless
Z = 40.15 × 0.10 × 0.04 mm
Data collection top
Siemens AED2
diffractometer
523 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.000
Graphite monochromatorθmax = 30.0°, θmin = 3.7°
2θ/ω scansh = 08
Absorption correction: gaussian
(SHELX76; Sheldrick, 1976)
k = 09
Tmin = 0.07, Tmax = 0.39l = 012
609 measured reflections3 standard reflections every 120 min
609 independent reflections intensity decay: 15%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.030Secondary atom site location: difference Fourier map
wR(F2) = 0.077 w = 1/[σ2(Fo2) + (0.046P)2 + 2.2577P]
where P = (Fo2 + 2Fc2)/3
S = 1.13(Δ/σ)max < 0.001
609 reflectionsΔρmax = 2.15 e Å3
46 parametersΔρmin = 2.32 e Å3
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
Na0.1691 (7)0.25000.2173 (5)0.0208 (11)
Yb0.01201 (5)0.25000.57782 (4)0.00582 (15)
C0.4582 (15)0.25000.5622 (11)0.0093 (17)
O10.3673 (11)0.25000.6888 (7)0.0106 (14)
O20.6586 (12)0.25000.5451 (9)0.022 (2)
O30.3346 (11)0.25000.4501 (8)0.0174 (18)
F0.0432 (7)0.4407 (7)0.3710 (5)0.0138 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na0.0145 (19)0.035 (3)0.013 (2)0.0000.0026 (16)0.000
Yb0.0063 (2)0.0045 (2)0.0066 (2)0.0000.00015 (13)0.000
C0.005 (3)0.009 (5)0.014 (4)0.0000.004 (3)0.000
O10.012 (3)0.016 (4)0.004 (3)0.0000.001 (2)0.000
O20.008 (3)0.046 (6)0.013 (4)0.0000.000 (3)0.000
O30.009 (3)0.035 (5)0.008 (3)0.0000.001 (2)0.000
F0.0196 (19)0.009 (2)0.0134 (18)0.0014 (18)0.0016 (16)0.0003 (16)
Geometric parameters (Å, º) top
Na—F2.336 (6)Yb—F2.326 (4)
Na—Fi2.336 (6)Yb—O32.327 (7)
Na—O32.363 (9)Yb—O12.439 (7)
Na—Fii2.367 (6)C—O21.261 (11)
Na—Fiii2.367 (6)C—O31.282 (12)
Na—O2iv2.395 (10)C—O11.287 (11)
Na—O3iv2.587 (9)O1—Ybix2.314 (7)
Yb—Fv2.191 (5)O2—Ybx2.227 (8)
Yb—Fvi2.191 (5)O2—Naii2.395 (10)
Yb—O2vii2.227 (8)O3—Naii2.587 (9)
Yb—O1viii2.314 (7)F—Ybv2.191 (5)
Yb—Fi2.326 (4)F—Naiv2.367 (6)
F—Na—Fi68.5 (2)Fi—Yb—F68.8 (2)
F—Na—O373.0 (2)Fv—Yb—O391.71 (12)
Fi—Na—O373.0 (2)Fvi—Yb—O391.71 (12)
F—Na—Fii108.8 (2)O2vii—Yb—O3142.2 (3)
Fi—Na—Fii161.4 (3)O1viii—Yb—O3143.0 (3)
O3—Na—Fii88.5 (2)Fi—Yb—O373.84 (18)
F—Na—Fiii161.4 (3)F—Yb—O373.84 (18)
Fi—Na—Fiii108.83 (19)Fv—Yb—O180.25 (12)
O3—Na—Fiii88.5 (2)Fvi—Yb—O180.25 (12)
Fii—Na—Fiii67.5 (3)O2vii—Yb—O1163.2 (3)
F—Na—O2iv125.8 (2)O1viii—Yb—O188.44 (12)
Fi—Na—O2iv125.8 (2)Fi—Yb—O1118.16 (17)
O3—Na—O2iv155.7 (3)F—Yb—O1118.16 (17)
Fii—Na—O2iv71.4 (2)O3—Yb—O154.6 (3)
Fiii—Na—O2iv71.4 (2)O2—C—O3119.9 (9)
F—Na—O3iv84.1 (2)O2—C—O1123.3 (10)
Fi—Na—O3iv84.1 (2)O3—C—O1116.8 (8)
O3—Na—O3iv152.1 (3)C—O1—Ybix130.9 (6)
Fii—Na—O3iv114.3 (2)C—O1—Yb91.6 (6)
Fiii—Na—O3iv114.3 (2)Ybix—O1—Yb137.5 (3)
O2iv—Na—O3iv52.2 (3)C—O2—Ybx165.1 (8)
Fv—Yb—Fvi153.3 (2)C—O2—Naii98.7 (7)
Fv—Yb—O2vii96.70 (12)Ybx—O2—Naii96.1 (3)
Fvi—Yb—O2vii96.70 (12)C—O3—Yb97.0 (6)
Fv—Yb—O1viii80.71 (12)C—O3—Na168.9 (7)
Fvi—Yb—O1viii80.71 (12)Yb—O3—Na94.1 (3)
O2vii—Yb—O1viii74.7 (3)C—O3—Naii89.2 (6)
Fv—Yb—Fi137.39 (13)Yb—O3—Naii173.9 (4)
Fvi—Yb—Fi68.66 (18)Na—O3—Naii79.7 (2)
O2vii—Yb—Fi75.2 (2)Ybv—F—Yb111.34 (18)
O1viii—Yb—Fi133.57 (16)Ybv—F—Na128.7 (2)
Fv—Yb—F68.66 (18)Yb—F—Na94.91 (19)
Fvi—Yb—F137.39 (13)Ybv—F—Naiv132.9 (2)
O2vii—Yb—F75.2 (2)Yb—F—Naiv94.30 (18)
O1viii—Yb—F133.57 (15)Na—F—Naiv85.04 (15)
Symmetry codes: (i) x, y+1/2, z; (ii) x+1/2, y, z+1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x1/2, y, z+1/2; (v) x, y+1, z+1; (vi) x, y1/2, z+1; (vii) x1, y, z; (viii) x1/2, y, z+3/2; (ix) x+1/2, y, z+3/2; (x) x+1, y, z.
 

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