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Single crystals of rubidium tetra­fluorido­bromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data. We confirmed that the structure contains square-planar [BrF4] anions and rubidium cations that are coordinated by F atoms in a square-anti­prismatic manner. The compound crystallizes in the KBrF4 structure type. Atomic coordinates and bond lengths and angles were determined with higher precision than in a previous report based on powder X-ray diffraction data [Ivlev et al. (2015). Z. Anorg. Allg. Chem. 641, 2593–2598].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314619015955/wm4118sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2414314619015955/wm4118Isup2.hkl
Contains datablock I

CCDC reference: 1968250

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](Br-F) = 0.001 Å
  • R factor = 0.020
  • wR factor = 0.038
  • Data-to-parameter ratio = 24.8

checkCIF/PLATON results

No syntax errors found



Alert level C DENSX01_ALERT_1_C The ratio of the calculated to measured crystal density lies outside the range 0.95 <> 1.05 Calculated density = 3.524 Measured density = 3.330 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 17.413 Check
Author Response: The reported large K value belongs to the weakest reflections, which are likely to be high in number in RbBrF4 due to very similar scattering factors of rubidium and bromine.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.678 Check
Author Response: The reported large K value belongs to the weakest reflections, which are likely to be high in number in RbBrF4 due to very similar scattering factors of rubidium and bromine.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.436 Check
Author Response: The reported large K value belongs to the weakest reflections, which are likely to be high in number in RbBrF4 due to very similar scattering factors of rubidium and bromine.

Alert level G PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 1 4.38 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 2 0.12 Check PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by . 1 Units
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 4 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 3 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: APEX3 (Bruker, 2018); cell refinement: APEX3 (Bruker, 2018); data reduction: APEX3 (Bruker, 2018); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2018); software used to prepare material for publication: publCIF (Westrip, 2010).

Rubidium tetrafluoridobromate(III) top
Crystal data top
RbBrF4Dx = 3.524 Mg m3
Dm = 3.33 Mg m3
Dm measured by helium pycnometry
Mr = 241.38Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mcmCell parameters from 285 reflections
a = 6.2991 (5) Åθ = 4.5–31.3°
c = 11.4659 (10) ŵ = 19.61 mm1
V = 454.95 (8) Å3T = 100 K
Z = 4Plate, colorless
F(000) = 4320.19 × 0.14 × 0.03 mm
Data collection top
Bruker D8 QUEST area detector
diffractometer
322 independent reflections
Radiation source: microfocus sealed X-ray tube, Incoatec Iµs189 reflections with I > 2σ(I)
Detector resolution: 7.9 pixels mm-1Rint = 0.070
ω and φ scansθmax = 36.3°, θmin = 3.6°
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
h = 910
Tmin = 0.151, Tmax = 0.480k = 910
5872 measured reflectionsl = 1919
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.004P)2 + 1.2951P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.020(Δ/σ)max < 0.001
wR(F2) = 0.038Δρmax = 0.66 e Å3
S = 1.06Δρmin = 0.73 e Å3
322 reflectionsExtinction correction: SHELXL (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
13 parametersExtinction coefficient: 0.0016 (3)
0 restraints
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.5000000.0000000.5000000.00663 (14)
Rb10.5000000.5000000.7500000.00956 (15)
F10.6501 (2)0.1501 (2)0.61660 (13)0.0138 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.00693 (19)0.00693 (19)0.0060 (2)0.0008 (2)0.0000.000
Rb10.0099 (2)0.0099 (2)0.0088 (2)0.0000.0000.000
F10.0147 (5)0.0147 (5)0.0120 (7)0.0003 (8)0.0047 (5)0.0047 (5)
Geometric parameters (Å, º) top
Br1—F11.8905 (16)Rb1—F1viii2.8447 (10)
Br1—F1i1.8906 (16)Rb1—F1ix2.8447 (9)
Br1—F1ii1.8906 (16)Rb1—F1x2.8447 (9)
Br1—F1iii1.8906 (16)Rb1—F12.8447 (9)
Rb1—F1iv2.8447 (10)Rb1—Rb1xi4.4541 (4)
Rb1—F1v2.8447 (10)Rb1—Rb1xii4.4541 (4)
Rb1—F1vi2.8447 (10)Rb1—Rb1xiii4.4541 (4)
Rb1—F1vii2.8447 (10)Rb1—Rb1vi4.4541 (4)
F1—Br1—F1i180.0F1viii—Rb1—Rb1xi141.53 (2)
F1—Br1—F1ii90.01 (10)F1ix—Rb1—Rb1xi71.76 (3)
F1i—Br1—F1ii89.99 (10)F1x—Rb1—Rb1xi108.24 (3)
F1—Br1—F1iii89.99 (10)F1—Rb1—Rb1xi71.76 (3)
F1i—Br1—F1iii90.01 (10)F1iv—Rb1—Rb1xii38.47 (2)
F1ii—Br1—F1iii180.0F1v—Rb1—Rb1xii141.53 (2)
F1iv—Rb1—F1v143.52 (7)F1vi—Rb1—Rb1xii71.76 (3)
F1iv—Rb1—F1vi73.20 (3)F1vii—Rb1—Rb1xii141.53 (2)
F1v—Rb1—F1vi141.19 (6)F1viii—Rb1—Rb1xii38.47 (2)
F1iv—Rb1—F1vii114.95 (5)F1ix—Rb1—Rb1xii108.24 (3)
F1v—Rb1—F1vii76.95 (5)F1x—Rb1—Rb1xii71.76 (3)
F1vi—Rb1—F1vii73.20 (3)F1—Rb1—Rb1xii108.24 (3)
F1iv—Rb1—F1viii76.95 (5)Rb1xi—Rb1—Rb1xii180.0
F1v—Rb1—F1viii114.95 (5)F1iv—Rb1—Rb1xiii71.76 (3)
F1vi—Rb1—F1viii78.41 (7)F1v—Rb1—Rb1xiii71.76 (3)
F1vii—Rb1—F1viii143.52 (7)F1vi—Rb1—Rb1xiii141.53 (2)
F1iv—Rb1—F1ix73.20 (3)F1vii—Rb1—Rb1xiii108.24 (3)
F1v—Rb1—F1ix78.41 (7)F1viii—Rb1—Rb1xiii108.24 (3)
F1vi—Rb1—F1ix114.95 (5)F1ix—Rb1—Rb1xiii38.47 (2)
F1vii—Rb1—F1ix73.20 (3)F1x—Rb1—Rb1xiii38.47 (2)
F1viii—Rb1—F1ix141.19 (6)F1—Rb1—Rb1xiii141.53 (2)
F1iv—Rb1—F1x78.41 (7)Rb1xi—Rb1—Rb1xiii90.0
F1v—Rb1—F1x73.20 (3)Rb1xii—Rb1—Rb1xiii90.0
F1vi—Rb1—F1x143.52 (7)F1iv—Rb1—Rb1vi108.24 (3)
F1vii—Rb1—F1x141.19 (6)F1v—Rb1—Rb1vi108.24 (3)
F1viii—Rb1—F1x73.20 (3)F1vi—Rb1—Rb1vi38.47 (2)
F1ix—Rb1—F1x76.95 (5)F1vii—Rb1—Rb1vi71.76 (3)
F1iv—Rb1—F1141.19 (6)F1viii—Rb1—Rb1vi71.76 (3)
F1v—Rb1—F173.19 (3)F1ix—Rb1—Rb1vi141.53 (2)
F1vi—Rb1—F176.95 (5)F1x—Rb1—Rb1vi141.53 (2)
F1vii—Rb1—F178.41 (7)F1—Rb1—Rb1vi38.47 (2)
F1viii—Rb1—F173.20 (3)Rb1xi—Rb1—Rb1vi90.0
F1ix—Rb1—F1143.52 (7)Rb1xii—Rb1—Rb1vi90.0
F1x—Rb1—F1114.95 (5)Rb1xiii—Rb1—Rb1vi180.0
F1iv—Rb1—Rb1xi141.53 (2)Br1—F1—Rb1vi126.98 (3)
F1v—Rb1—Rb1xi38.47 (2)Br1—F1—Rb1126.98 (3)
F1vi—Rb1—Rb1xi108.24 (3)Rb1vi—F1—Rb1103.05 (5)
F1vii—Rb1—Rb1xi38.47 (2)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y, z+1; (iii) x+1, y, z; (iv) y+1/2, x+3/2, z+3/2; (v) y, x+1, z; (vi) x+3/2, y+1/2, z+3/2; (vii) y+1/2, x1/2, z+3/2; (viii) y+1, x, z; (ix) x1/2, y+1/2, z+3/2; (x) x+1, y+1, z; (xi) x+1/2, y+1/2, z+3/2; (xii) x+3/2, y+3/2, z+3/2; (xiii) x+1/2, y+3/2, z+3/2.
 

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