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The structure of a new langbeinite, dirubidium dimanganese tris­ulfate, Rb2Mn2(SO4)3, has been determined and is shown to have cubic symmetry akin to the other members of the langbeinite family. The sturucture contains SO4 tetra­hedra corner-linked to MnO6 octa­hedra, generating a three-dimensional network. The Rb atoms are found in the cavities of this network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019490/br2007sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019490/br2007Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](S-O) = 0.002 Å
  • R factor = 0.013
  • wR factor = 0.038
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



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 28.58 From the CIF: _reflns_number_total 873 Count of symmetry unique reflns 534 Completeness (_total/calc) 163.48% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 339 Fraction of Friedel pairs measured 0.635 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SMART; data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: PLATON (Spek, 1990).

dirubidium dimanganese trisulfate top
Crystal data top
Rb2Mn2(SO4)3Dx = 3.547 Mg m3
Mr = 569.03Mo Kα radiation, λ = 0.71073 Å
Cubic, P213Cell parameters from 985 reflections
Hall symbol: P 2ac 2ab 3θ = 1.0–28.7°
a = 10.2140 (7) ŵ = 12.10 mm1
V = 1065.58 (13) Å3T = 294 K
Z = 4Block, colourless
F(000) = 10720.4 × 0.2 × 0.15 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
873 independent reflections
Radiation source: fine-focus sealed tube860 reflections with I > \2s(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 28.6°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1312
Tmin = 0.070, Tmax = 0.160k = 1313
8890 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + 0.4692P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.013(Δ/σ)max = 0.001
wR(F2) = 0.038Δρmax = 0.26 e Å3
S = 1.23Δρmin = 0.27 e Å3
873 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
59 parametersExtinction coefficient: 0.0102 (5)
0 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.013 (8)
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
Rb10.56628 (3)0.93372 (3)0.06628 (3)0.02293 (12)
Rb20.20134 (3)1.20134 (3)0.20134 (3)0.02506 (13)
Mn10.34545 (4)1.15455 (4)0.15455 (4)0.01447 (15)
Mn20.41555 (4)0.58445 (4)0.08445 (4)0.01394 (15)
S10.87439 (6)1.03166 (6)0.23339 (6)0.01265 (13)
O10.7533 (2)1.0107 (2)0.3092 (2)0.0269 (5)
O20.9756 (2)0.94611 (19)0.2884 (2)0.0259 (4)
O30.91785 (19)1.16913 (19)0.2449 (2)0.0239 (4)
O40.8478 (2)0.9993 (2)0.09644 (18)0.0259 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rb10.02293 (12)0.02293 (12)0.02293 (12)0.00101 (10)0.00101 (10)0.00101 (10)
Rb20.02506 (13)0.02506 (13)0.02506 (13)0.00108 (11)0.00108 (11)0.00108 (11)
Mn10.01447 (15)0.01447 (15)0.01447 (15)0.00044 (14)0.00044 (14)0.00044 (14)
Mn20.01394 (15)0.01394 (15)0.01394 (15)0.00033 (14)0.00033 (14)0.00033 (14)
S10.0126 (3)0.0125 (3)0.0129 (3)0.0013 (2)0.0007 (2)0.0002 (2)
O10.0209 (9)0.0295 (10)0.0302 (11)0.0023 (8)0.0112 (8)0.0020 (9)
O20.0228 (9)0.0233 (10)0.0316 (11)0.0093 (8)0.0070 (9)0.0026 (9)
O30.0262 (10)0.0152 (9)0.0303 (10)0.0044 (8)0.0053 (9)0.0009 (8)
O40.0305 (11)0.0315 (11)0.0158 (9)0.0011 (10)0.0025 (8)0.0080 (8)
Geometric parameters (Å, º) top
Rb1—O42.969 (2)Mn1—O2v2.176 (2)
Rb1—O4i2.969 (2)Mn1—Rb2xii3.9507 (4)
Rb1—O4ii2.969 (2)Mn1—Rb2xiii3.9507 (4)
Rb1—O2iii3.122 (2)Mn2—O4xiv2.150 (2)
Rb1—O2iv3.122 (2)Mn2—O4ii2.150 (2)
Rb1—O2v3.122 (2)Mn2—O4xv2.150 (2)
Rb1—O13.229 (2)Mn2—O1i2.173 (2)
Rb1—O1i3.229 (2)Mn2—O1xvi2.173 (2)
Rb1—O1ii3.229 (2)Mn2—O1iii2.173 (2)
Rb1—O1iv3.257 (2)Mn2—Rb1xvi3.8899 (3)
Rb1—O1iii3.257 (2)Mn2—Rb1xiv3.8899 (4)
Rb1—O1v3.257 (2)S1—O41.463 (2)
Rb2—O3vi2.948 (2)S1—O21.466 (2)
Rb2—O3vii2.948 (2)S1—O11.475 (2)
Rb2—O3iii2.948 (2)S1—O31.477 (2)
Rb2—O2viii3.087 (2)S1—Rb1xvii3.4719 (7)
Rb2—O2iv3.087 (2)S1—Rb2xvi3.5251 (7)
Rb2—O2ix3.087 (2)S1—Rb2xviii3.7766 (7)
Rb2—O1viii3.196 (2)O1—Mn2viii2.173 (2)
Rb2—O1ix3.196 (2)O1—Rb2xvi3.196 (2)
Rb2—O1iv3.196 (2)O1—Rb1xvii3.257 (2)
Rb2—S1viii3.5251 (7)O2—Mn1xvii2.176 (2)
Rb2—S1ix3.5251 (7)O2—Rb2xvi3.087 (2)
Rb2—S1iv3.5251 (7)O2—Rb1xvii3.122 (2)
Mn1—O3x2.155 (2)O2—Rb2xviii3.592 (2)
Mn1—O3vi2.155 (2)O3—Mn1xii2.155 (2)
Mn1—O3xi2.155 (2)O3—Rb2xviii2.948 (2)
Mn1—O2iv2.176 (2)O3—Rb1xvii3.450 (2)
Mn1—O2iii2.176 (2)O4—Mn2xix2.150 (2)
O4—Rb1—O4i98.13 (5)O3x—Mn1—O2iv174.99 (8)
O4—Rb1—O4ii98.13 (5)O3vi—Mn1—O2iv89.54 (7)
O4i—Rb1—O4ii98.13 (5)O3xi—Mn1—O2iv88.51 (8)
O4—Rb1—O2iii152.94 (5)O3x—Mn1—O2iii89.54 (7)
O4i—Rb1—O2iii100.95 (6)O3vi—Mn1—O2iii88.51 (8)
O4ii—Rb1—O2iii97.96 (5)O3xi—Mn1—O2iii174.99 (8)
O4—Rb1—O2iv100.95 (6)O2iv—Mn1—O2iii87.40 (8)
O4i—Rb1—O2iv97.96 (5)O3x—Mn1—O2v88.51 (8)
O4ii—Rb1—O2iv152.94 (5)O3vi—Mn1—O2v174.99 (8)
O2iii—Rb1—O2iv57.59 (6)O3xi—Mn1—O2v89.54 (7)
O4—Rb1—O2v97.96 (5)O2iv—Mn1—O2v87.40 (8)
O4i—Rb1—O2v152.94 (5)O2iii—Mn1—O2v87.40 (8)
O4ii—Rb1—O2v100.95 (6)O3x—Mn1—Rb1122.13 (6)
O2iii—Rb1—O2v57.59 (6)O3vi—Mn1—Rb1122.13 (6)
O2iv—Rb1—O2v57.59 (6)O3xi—Mn1—Rb1122.13 (6)
O4—Rb1—O144.94 (5)O2iv—Mn1—Rb152.91 (6)
O4i—Rb1—O154.15 (5)O2iii—Mn1—Rb152.91 (6)
O4ii—Rb1—O1110.36 (6)O2v—Mn1—Rb152.91 (6)
O2iii—Rb1—O1143.77 (6)O3x—Mn1—Rb2xii114.90 (5)
O2iv—Rb1—O196.69 (5)O3vi—Mn1—Rb2xii130.61 (5)
O2v—Rb1—O1133.16 (5)O3xi—Mn1—Rb2xii47.23 (5)
O4—Rb1—O1i110.36 (6)O2iv—Mn1—Rb2xii64.35 (6)
O4i—Rb1—O1i44.94 (5)O2iii—Mn1—Rb2xii128.05 (6)
O4ii—Rb1—O1i54.15 (5)O2v—Mn1—Rb2xii51.02 (5)
O2iii—Rb1—O1i96.69 (5)Rb1—Mn1—Rb2xii75.744 (9)
O2iv—Rb1—O1i133.16 (5)O3x—Mn1—Rb2xiii47.23 (5)
O2v—Rb1—O1i143.77 (6)O3vi—Mn1—Rb2xiii114.90 (5)
O1—Rb1—O1i82.92 (6)O3xi—Mn1—Rb2xiii130.61 (5)
O4—Rb1—O1ii54.15 (5)O2iv—Mn1—Rb2xiii128.05 (6)
O4i—Rb1—O1ii110.36 (6)O2iii—Mn1—Rb2xiii51.02 (5)
O4ii—Rb1—O1ii44.94 (5)O2v—Mn1—Rb2xiii64.35 (6)
O2iii—Rb1—O1ii133.16 (5)Rb1—Mn1—Rb2xiii75.744 (9)
O2iv—Rb1—O1ii143.77 (6)Rb2xii—Mn1—Rb2xiii114.145 (7)
O2v—Rb1—O1ii96.69 (5)O3x—Mn1—Rb2130.61 (5)
O1—Rb1—O1ii82.92 (6)O3vi—Mn1—Rb247.23 (5)
O1i—Rb1—O1ii82.92 (6)O3xi—Mn1—Rb2114.90 (5)
O4—Rb1—O1iv85.88 (6)O2iv—Mn1—Rb251.02 (6)
O4i—Rb1—O1iv59.76 (5)O2iii—Mn1—Rb264.35 (6)
O4ii—Rb1—O1iv157.89 (5)O2v—Mn1—Rb2128.05 (6)
O2iii—Rb1—O1iv87.34 (5)Rb1—Mn1—Rb275.744 (9)
O2iv—Rb1—O1iv43.63 (5)Rb2xii—Mn1—Rb2114.145 (7)
O2v—Rb1—O1iv99.99 (5)Rb2xiii—Mn1—Rb2114.145 (7)
O1—Rb1—O1iv58.13 (7)O4xiv—Mn2—O4ii93.59 (8)
O1i—Rb1—O1iv104.024 (5)O4xiv—Mn2—O4xv93.59 (8)
O1ii—Rb1—O1iv138.47 (4)O4ii—Mn2—O4xv93.59 (8)
O4—Rb1—O1iii157.89 (5)O4xiv—Mn2—O1i172.91 (9)
O4i—Rb1—O1iii85.88 (6)O4ii—Mn2—O1i81.79 (8)
O4ii—Rb1—O1iii59.76 (5)O4xv—Mn2—O1i92.08 (8)
O2iii—Rb1—O1iii43.63 (5)O4xiv—Mn2—O1xvi92.08 (8)
O2iv—Rb1—O1iii99.99 (5)O4ii—Mn2—O1xvi172.91 (9)
O2v—Rb1—O1iii87.34 (5)O4xv—Mn2—O1xvi81.79 (8)
O1—Rb1—O1iii138.47 (4)O1i—Mn2—O1xvi92.95 (8)
O1i—Rb1—O1iii58.13 (7)O4xiv—Mn2—O1iii81.79 (8)
O1ii—Rb1—O1iii104.024 (5)O4ii—Mn2—O1iii92.08 (8)
O1iv—Rb1—O1iii114.46 (3)O4xv—Mn2—O1iii172.91 (9)
O4—Rb1—O1v59.76 (5)O1i—Mn2—O1iii92.95 (8)
O4i—Rb1—O1v157.89 (6)O1xvi—Mn2—O1iii92.95 (8)
O4ii—Rb1—O1v85.88 (6)O4xiv—Mn2—Rb1xvi130.23 (6)
O2iii—Rb1—O1v99.99 (5)O4ii—Mn2—Rb1xvi116.82 (6)
O2iv—Rb1—O1v87.34 (5)O4xv—Mn2—Rb1xvi49.15 (6)
O2v—Rb1—O1v43.63 (5)O1i—Mn2—Rb1xvi56.86 (6)
O1—Rb1—O1v104.024 (5)O1xvi—Mn2—Rb1xvi56.11 (6)
O1i—Rb1—O1v138.47 (4)O1iii—Mn2—Rb1xvi130.98 (6)
O1ii—Rb1—O1v58.13 (7)O4xiv—Mn2—Rb1116.82 (6)
O1iv—Rb1—O1v114.46 (3)O4ii—Mn2—Rb149.15 (6)
O1iii—Rb1—O1v114.46 (3)O4xv—Mn2—Rb1130.23 (6)
O3vi—Rb2—O3vii93.19 (6)O1i—Mn2—Rb156.11 (6)
O3vi—Rb2—O3iii93.19 (5)O1xvi—Mn2—Rb1130.98 (6)
O3vii—Rb2—O3iii93.19 (6)O1iii—Mn2—Rb156.86 (6)
O3vi—Rb2—O2viii81.12 (6)Rb1xvi—Mn2—Rb1112.821 (8)
O3vii—Rb2—O2viii60.67 (5)O4xiv—Mn2—Rb1xiv49.15 (6)
O3iii—Rb2—O2viii152.59 (6)O4ii—Mn2—Rb1xiv130.23 (6)
O3vi—Rb2—O2iv60.67 (5)O4xv—Mn2—Rb1xiv116.82 (6)
O3vii—Rb2—O2iv152.59 (6)O1i—Mn2—Rb1xiv130.98 (6)
O3iii—Rb2—O2iv81.12 (6)O1xvi—Mn2—Rb1xiv56.86 (6)
O2viii—Rb2—O2iv117.816 (19)O1iii—Mn2—Rb1xiv56.11 (6)
O3vi—Rb2—O2ix152.59 (6)Rb1xvi—Mn2—Rb1xiv112.821 (8)
O3vii—Rb2—O2ix81.12 (6)Rb1—Mn2—Rb1xiv112.821 (8)
O3iii—Rb2—O2ix60.67 (5)O4—S1—O2111.28 (13)
O2viii—Rb2—O2ix117.816 (19)O4—S1—O1108.30 (13)
O2iv—Rb2—O2ix117.816 (19)O2—S1—O1107.68 (12)
O3vi—Rb2—O1viii80.42 (6)O4—S1—O3110.30 (12)
O3vii—Rb2—O1viii104.94 (5)O2—S1—O3108.90 (12)
O3iii—Rb2—O1viii161.02 (5)O1—S1—O3110.35 (12)
O2viii—Rb2—O1viii44.36 (5)O4—S1—Rb1xvii172.73 (9)
O2iv—Rb2—O1viii80.17 (6)O2—S1—Rb1xvii64.03 (9)
O2ix—Rb2—O1viii126.97 (5)O1—S1—Rb1xvii69.31 (9)
O3vi—Rb2—O1ix161.02 (5)O3—S1—Rb1xvii76.85 (8)
O3vii—Rb2—O1ix80.42 (6)O4—S1—Rb2xvi85.63 (9)
O3iii—Rb2—O1ix104.94 (5)O2—S1—Rb2xvi60.77 (9)
O2viii—Rb2—O1ix80.17 (6)O1—S1—Rb2xvi65.04 (8)
O2iv—Rb2—O1ix126.97 (5)O3—S1—Rb2xvi163.84 (8)
O2ix—Rb2—O1ix44.36 (5)Rb1xvii—S1—Rb2xvi87.165 (14)
O1viii—Rb2—O1ix83.97 (6)O4—S1—Rb148.93 (9)
O3vi—Rb2—O1iv104.94 (5)O2—S1—Rb1127.80 (9)
O3vii—Rb2—O1iv161.02 (5)O1—S1—Rb159.49 (9)
O3iii—Rb2—O1iv80.42 (6)O3—S1—Rb1123.15 (8)
O2viii—Rb2—O1iv126.97 (5)Rb1xvii—S1—Rb1128.672 (18)
O2iv—Rb2—O1iv44.36 (5)Rb2xvi—S1—Rb169.115 (14)
O2ix—Rb2—O1iv80.17 (6)O4—S1—Rb2xviii100.65 (9)
O1viii—Rb2—O1iv83.97 (6)O2—S1—Rb2xviii71.52 (9)
O1ix—Rb2—O1iv83.97 (6)O1—S1—Rb2xviii148.59 (9)
O3vi—Rb2—S1viii90.96 (4)O3—S1—Rb2xviii45.98 (8)
O3vii—Rb2—S1viii82.11 (4)Rb1xvii—S1—Rb2xviii83.328 (14)
O3iii—Rb2—S1viii173.90 (4)Rb2xvi—S1—Rb2xviii130.514 (17)
O2viii—Rb2—S1viii24.48 (4)Rb1—S1—Rb2xviii146.337 (18)
O2iv—Rb2—S1viii104.83 (4)S1—O1—Mn2viii151.39 (13)
O2ix—Rb2—S1viii114.50 (4)S1—O1—Rb2xvi90.23 (9)
O1viii—Rb2—S1viii24.73 (4)Mn2viii—O1—Rb2xvi118.33 (8)
O1ix—Rb2—S1viii70.54 (4)S1—O1—Rb197.34 (10)
O1iv—Rb2—S1viii102.82 (4)Mn2viii—O1—Rb189.93 (7)
O3vi—Rb2—S1ix173.90 (4)Rb2xvi—O1—Rb179.57 (5)
O3vii—Rb2—S1ix90.96 (4)S1—O1—Rb1xvii85.63 (10)
O3iii—Rb2—S1ix82.11 (4)Mn2viii—O1—Rb1xvii89.19 (7)
O2viii—Rb2—S1ix104.83 (4)Rb2xvi—O1—Rb1xvii96.75 (6)
O2iv—Rb2—S1ix114.50 (4)Rb1—O1—Rb1xvii175.24 (7)
O2ix—Rb2—S1ix24.48 (4)S1—O2—Mn1xvii167.59 (15)
O1viii—Rb2—S1ix102.82 (4)S1—O2—Rb2xvi94.75 (10)
O1ix—Rb2—S1ix24.73 (4)Mn1xvii—O2—Rb2xvi95.74 (7)
O1iv—Rb2—S1ix70.54 (4)S1—O2—Rb1xvii91.00 (9)
S1viii—Rb2—S1ix94.041 (15)Mn1xvii—O2—Rb1xvii93.30 (7)
O3vi—Rb2—S1iv82.11 (4)Rb2xvi—O2—Rb1xvii101.97 (6)
O3vii—Rb2—S1iv173.90 (4)S1—O2—Rb2xviii85.71 (9)
O3iii—Rb2—S1iv90.96 (4)Mn1xvii—O2—Rb2xviii82.54 (6)
O2viii—Rb2—S1iv114.50 (4)Rb2xvi—O2—Rb2xviii166.42 (7)
O2iv—Rb2—S1iv24.48 (4)Rb1xvii—O2—Rb2xviii91.59 (5)
O2ix—Rb2—S1iv104.83 (4)S1—O3—Mn1xii131.07 (12)
O1viii—Rb2—S1iv70.54 (4)S1—O3—Rb2xviii112.90 (10)
O1ix—Rb2—S1iv102.82 (4)Mn1xii—O3—Rb2xviii100.32 (7)
O1iv—Rb2—S1iv24.73 (4)S1—O3—Rb1xvii78.51 (8)
S1viii—Rb2—S1iv94.041 (15)Mn1xii—O3—Rb1xvii132.71 (8)
S1ix—Rb2—S1iv94.041 (15)Rb2xviii—O3—Rb1xvii97.56 (5)
O3x—Mn1—O3vi94.34 (8)S1—O4—Mn2xix148.42 (14)
O3x—Mn1—O3xi94.34 (8)S1—O4—Rb1109.26 (11)
O3vi—Mn1—O3xi94.34 (8)Mn2xix—O4—Rb197.62 (7)
Symmetry codes: (i) y+3/2, z+1, x1/2; (ii) z+1/2, x+3/2, y+1; (iii) z, x, y1; (iv) y1/2, z+3/2, x+1; (v) x+3/2, y+2, z1/2; (vi) y1, z+1, x1; (vii) x1, y, z; (viii) x+1, y+1/2, z+1/2; (ix) z+1/2, x+2, y1/2; (x) z+1/2, x+2, y3/2; (xi) x1/2, y+5/2, z; (xii) x+1/2, y+5/2, z; (xiii) x+1/2, y+2, z1/2; (xiv) x1/2, y+3/2, z; (xv) y1/2, z+1/2, x+1; (xvi) x+1, y1/2, z+1/2; (xvii) x+3/2, y+2, z+1/2; (xviii) x+1, y, z; (xix) x+1/2, y+3/2, z.
 

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