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The anionic component of the crystal structure of cubic langbeinite-type diammonium dimanganese(II) tri­sulfate­(IV), (NH4)2Mn2(SO4)3, is a three-dimensional [Mn2(SO4)3]2- network based on SO4 tetra­hedra corner-linked to MnIIO6 octa­hedra. The charge-balancing ammonium cations occupy the cavities in the network. The pairs of independent Mn and N atoms lie on special positions of site symmetry 3.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011736/wm6061sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011736/wm6061Isup2.hkl
Contains datablock I

CCDC reference: 262247

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](S-O) = 0.003 Å
  • R factor = 0.030
  • wR factor = 0.071
  • Data-to-parameter ratio = 11.7

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.584 0.862 Tmin' and Tmax expected: 0.648 0.858 RR' = 0.898 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.89 PLAT480_ALERT_4_C Long H...A H-Bond Reported H11 .. O3 .. 2.62 Ang. PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat N1 -H11 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(3), Rep 109.0(10) ...... 3.00 su-Rat H11 -N1 -H12 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat N1 -H11 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat N1 -H11 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat N1 -H11 1.555 1.555
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 27.40 From the CIF: _reflns_number_total 818 Count of symmetry unique reflns 477 Completeness (_total/calc) 171.49% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 341 Fraction of Friedel pairs measured 0.715 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Diammonium dimanganese(II) trissulfate(IV) top
Crystal data top
(NH4)2Mn2(SO4)3Dx = 2.727 Mg m3
Mr = 434.14Mo Kα radiation, λ = 0.71073 Å
Cubic, P213Cell parameters from 1534 reflections
Hall symbol: P 2ac 2ab 3θ = 3.5–21.5°
a = 10.188 (2) ŵ = 3.05 mm1
V = 1057.5 (4) Å3T = 295 K
Z = 4Block, pale yellow
F(000) = 8640.14 × 0.08 × 0.05 mm
Data collection top
Bruker APEX area-detector
diffractometer
818 independent reflections
Radiation source: fine-focus sealed tube765 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
φ and ω scanθmax = 27.4°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1313
Tmin = 0.584, Tmax = 0.862k = 1213
7327 measured reflectionsl = 128
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030Only H-atom coordinates refined
wR(F2) = 0.071 w = 1/[σ2(Fo2) + (0.043P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
818 reflectionsΔρmax = 0.36 e Å3
70 parametersΔρmin = 0.35 e Å3
8 restraintsAbsolute structure: Flack (1983), 342 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (4)
Special details top

Refinement. A dimensionless value (µ*2r, r = equivalent radius of the crystal) of 0.30 was used in the absorption correction step.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.84380 (5)0.84380 (5)0.84380 (5)0.0127 (2)
Mn20.91670 (5)0.41670 (5)1.08330 (5)0.0119 (2)
S0.87483 (8)0.53107 (9)0.76320 (9)0.0107 (2)
O10.9191 (3)0.6682 (3)0.7510 (3)0.0201 (6)
O20.8463 (3)0.4993 (3)0.9015 (3)0.0237 (7)
O30.9770 (3)0.4445 (3)0.7117 (3)0.0227 (6)
O40.7545 (3)0.5095 (3)0.6872 (3)0.0250 (7)
N11.2010 (3)0.7010 (3)0.7990 (3)0.021 (1)
N20.5665 (3)0.4335 (3)0.9335 (3)0.019 (1)
H111.211 (7)0.775 (3)0.835 (4)0.08 (2)*
H121.1528 (6)0.6528 (6)0.8472 (6)0.10 (5)*
H210.6415 (19)0.469 (3)0.925 (4)0.03 (2)*
H220.5182 (6)0.4818 (6)0.9818 (6)0.03 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0127 (2)0.0127 (2)0.0127 (2)0.0007 (2)0.0007 (2)0.0007 (2)
Mn20.0119 (2)0.0119 (2)0.0119 (2)0.0002 (2)0.0002 (2)0.0002 (2)
S0.0102 (4)0.0111 (5)0.0107 (4)0.0016 (3)0.0001 (3)0.0007 (3)
O10.024 (1)0.012 (1)0.024 (2)0.004 (1)0.006 (1)0.001 (1)
O20.028 (2)0.030 (2)0.013 (1)0.004 (1)0.003 (1)0.008 (1)
O30.019 (2)0.022 (2)0.027 (2)0.010 (1)0.005 (1)0.002 (1)
O40.018 (1)0.029 (2)0.027 (2)0.002 (1)0.012 (1)0.003 (1)
N10.021 (1)0.021 (1)0.021 (1)0.004 (2)0.004 (2)0.004 (2)
N20.019 (1)0.019 (1)0.019 (1)0.002 (2)0.002 (2)0.002 (2)
Geometric parameters (Å, º) top
Mn1—O12.164 (3)Mn2—O4viii2.175 (3)
Mn1—O1i2.164 (3)Mn2—O4ix2.175 (3)
Mn1—O1ii2.164 (3)S—O11.473 (3)
Mn1—O3iii2.169 (3)S—O21.475 (3)
Mn1—O3iv2.169 (3)S—O31.462 (3)
Mn1—O3v2.169 (3)S—O41.467 (3)
Mn2—O22.157 (3)N1—H110.85 (1)
Mn2—O2vi2.157 (3)N1—H120.85 (1)
Mn2—O2v2.157 (3)N2—H210.85 (1)
Mn2—O4vii2.175 (3)N2—H220.85 (1)
O1—Mn1—O1i95.0 (1)O2vi—Mn2—O4vii173.6 (1)
O1—Mn1—O3iii88.8 (1)O2vi—Mn2—O4viii90.9 (1)
O1—Mn1—O3iv174.2 (1)O2vi—Mn2—O4ix81.6 (1)
O1—Mn1—O1ii95.0 (1)O2v—Mn2—O4vii81.6 (1)
O1—Mn1—O3v89.1 (1)O2v—Mn2—O4viii173.6 (1)
O1i—Mn1—O3iii89.1 (1)O2v—Mn2—O4ix90.9 (1)
O1i—Mn1—O1ii95.0 (1)O4vii—Mn2—O4viii93.2 (1)
O1i—Mn1—O3iv88.8 (1)O4vii—Mn2—O4ix93.2 (1)
O1i—Mn1—O3v174.2 (1)O4viii—Mn2—O4ix93.2 (1)
O1ii—Mn1—O3iii174.2 (1)O1—S—O2110.4 (2)
O1ii—Mn1—O3iv89.1 (1)O1—S—O3108.9 (2)
O1ii—Mn1—O3v88.8 (1)O1—S—O4110.7 (2)
O3iii—Mn1—O3iv86.8 (1)O2—S—O3110.6 (2)
O3iii—Mn1—O3v86.8 (1)O2—S—O4107.9 (2)
O3v—Mn1—O3iv86.8 (1)O3—S—O4108.4 (2)
O2—Mn2—O2vi94.6 (1)S—O1—Mn1129.7 (2)
O2—Mn2—O2v94.6 (1)S—O2—Mn2147.2 (2)
O2—Mn2—O4vii90.9 (1)S—O3—Mn1x168.0 (2)
O2—Mn2—O4viii81.6 (1)S—O4—Mn2xi151.1 (2)
O2—Mn2—O4ix173.6 (1)H11—N1—H12109 (1)
O2vi—Mn2—O2v94.6 (1)H21—N2—H22109 (1)
O3—S—O1—Mn1164.4 (2)O1—S—O2—Mn295.4 (4)
O4—S—O1—Mn176.6 (2)O2v—Mn2—O2—S88.4 (3)
O2—S—O1—Mn142.8 (3)O2vi—Mn2—O2—S6.6 (4)
O1ii—Mn1—O1—S11.0 (2)O4vii—Mn2—O2—S170.1 (4)
O1i—Mn1—O1—S106.4 (1)O4viii—Mn2—O2—S96.8 (4)
O3v—Mn1—O1—S77.7 (2)O3—S—O4—Mn2xi135.9 (4)
O3iii—Mn1—O1—S164.6 (2)O1—S—O4—Mn2xi16.5 (5)
O3—S—O2—Mn225.2 (4)O2—S—O4—Mn2xi104.4 (4)
O4—S—O2—Mn2143.5 (3)
Symmetry codes: (i) z, x, y; (ii) y, z, x; (iii) x+2, y+1/2, z+3/2; (iv) z+3/2, x+2, y+1/2; (v) y+1/2, z+3/2, x+2; (vi) z+2, x1/2, y+3/2; (vii) x+3/2, y+1, z+1/2; (viii) z+3/2, x+1, y+1/2; (ix) y+3/2, z+1, x+1/2; (x) x+2, y1/2, z+3/2; (xi) x+3/2, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H11···O1v0.85 (1)2.55 (3)2.933 (4)108 (3)
N1—H11···O3iii0.85 (1)2.62 (8)3.075 (3)115 (6)
N1—H11···O4iii0.85 (1)2.42 (2)3.178 (5)149 (4)
N1—H12···O10.85 (1)2.58 (1)2.933 (4)106 (1)
N2—H21···O20.85 (1)2.12 (1)2.946 (4)163 (3)
N2—H22···O3ii0.85 (1)2.46 (1)3.127 (6)136 (2)
Symmetry codes: (ii) y, z, x; (iii) x+2, y+1/2, z+3/2; (v) y+1/2, z+3/2, x+2.
 

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