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Sm(CO3)(OH) was obtained hydro­thermally from an aqueous solution of samarium oxide, formic acid, triethyl­enetetra­mine and dimethyl­formamide. The structure features deca­coordinated samarium (site symmetry m) with carbonate and hydroxide acting as bridging ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022665/fi2003sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022665/fi2003Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](O-C) = 0.007 Å
  • R factor = 0.047
  • wR factor = 0.122
  • Data-to-parameter ratio = 10.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.85 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.75 Ratio
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 0.853 Tmax scaled 0.378 Tmin scaled 0.331
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 1 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: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: SHELXTL (Sheldrick, 1997a); software used to prepare material for publication: SHELXTL.

Samarium(III) carbonate hydroxide top
Crystal data top
Sm(CO3)(OH)F(000) = 404
Mr = 227.37Dx = 5.052 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 1391 reflections
a = 7.161 (6) Åθ = 3.7–27.0°
b = 4.929 (4) ŵ = 19.46 mm1
c = 8.470 (7) ÅT = 293 K
V = 299.0 (4) Å3Block, yellow
Z = 40.06 × 0.05 × 0.05 mm
Data collection top
Bruker APEX-2 CCD
diffractometer
402 independent reflections
Radiation source: fine-focus sealed tube374 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.060
ω scansθmax = 28.0°, θmin = 3.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 59
Tmin = 0.388, Tmax = 0.443k = 66
1471 measured reflectionsl = 118
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.047All H-atom parameters refined
wR(F2) = 0.122 w = 1/[σ2(Fo2) + (0.0822P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.17(Δ/σ)max = 0.023
402 reflectionsΔρmax = 3.90 e Å3
39 parametersΔρmin = 3.98 e Å3
20 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0121 (10)
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*/UeqOcc. (<1)
Sm10.35871 (4)0.25000.66569 (3)0.00519 (10)
O10.1541 (4)0.0251 (8)0.8892 (4)0.0085 (4)
O20.2956 (7)0.25000.6978 (6)0.0107 (11)
C10.1998 (10)0.25000.8231 (6)0.0067 (5)
O30.5392 (5)0.25000.8924 (3)0.0069 (4)
H10.4979 (9)0.1441 (10)0.9684 (4)0.010*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sm10.00909 (19)0.0048 (2)0.00173 (19)0.0000.00074 (9)0.000
O10.0093 (6)0.0079 (6)0.0082 (6)0.0000 (5)0.0006 (5)0.0006 (5)
O20.012 (2)0.013 (2)0.0074 (17)0.0000.0033 (19)0.000
C10.0066 (7)0.0069 (7)0.0065 (7)0.0000.0001 (5)0.000
O30.0068 (6)0.0074 (7)0.0064 (7)0.0000.0000 (5)0.000
Geometric parameters (Å, º) top
Sm1—O32.315 (3)Sm1—C13.024 (4)
Sm1—O3i2.340 (4)O1—C11.284 (5)
Sm1—O22.520 (2)O1—Sm1i2.555 (3)
Sm1—O2ii2.520 (2)O1—Sm1viii2.593 (4)
Sm1—O1iii2.555 (3)O2—C11.263 (8)
Sm1—O1iv2.555 (3)O2—Sm1ix2.520 (2)
Sm1—O1v2.593 (4)C1—O1x1.284 (5)
Sm1—O1vi2.593 (4)C1—Sm1viii2.932 (6)
Sm1—O1vii2.751 (4)C1—Sm1ix3.024 (4)
Sm1—O12.751 (4)O3—Sm1iv2.340 (4)
Sm1—C1v2.932 (6)O3—H10.880 (3)
O3—Sm1—O3i136.08 (10)O2—Sm1—C1v94.66 (11)
O3—Sm1—O290.60 (11)O2ii—Sm1—C1v94.66 (11)
O3i—Sm1—O281.23 (12)O1iii—Sm1—C1v86.46 (15)
O3—Sm1—O2ii90.60 (11)O1iv—Sm1—C1v86.46 (15)
O3i—Sm1—O2ii81.23 (12)O1v—Sm1—C1v25.96 (9)
O2—Sm1—O2ii155.8 (2)O1vi—Sm1—C1v25.96 (9)
O3—Sm1—O1iii71.86 (11)O1vii—Sm1—C1v127.22 (14)
O3i—Sm1—O1iii140.45 (10)O1—Sm1—C1v127.22 (14)
O2—Sm1—O1iii133.39 (14)O3—Sm1—C181.04 (13)
O2ii—Sm1—O1iii69.46 (15)O3i—Sm1—C174.03 (14)
O3—Sm1—O1iv71.86 (11)O2—Sm1—C124.23 (14)
O3i—Sm1—O1iv140.45 (10)O2ii—Sm1—C1132.98 (15)
O2—Sm1—O1iv69.46 (14)O1iii—Sm1—C1145.49 (16)
O2ii—Sm1—O1iv133.39 (14)O1iv—Sm1—C187.66 (15)
O1iii—Sm1—O1iv64.10 (18)O1v—Sm1—C192.10 (13)
O3—Sm1—O1v140.27 (10)O1vi—Sm1—C1137.17 (14)
O3i—Sm1—O1v77.03 (9)O1vii—Sm1—C184.13 (14)
O2—Sm1—O1v70.92 (14)O1—Sm1—C125.13 (12)
O2ii—Sm1—O1v120.62 (14)C1v—Sm1—C1112.49 (9)
O1iii—Sm1—O1v95.26 (8)C1—O1—Sm1i126.2 (4)
O1iv—Sm1—O1v68.78 (12)C1—O1—Sm1viii91.9 (3)
O3—Sm1—O1vi140.27 (10)Sm1i—O1—Sm1viii111.22 (12)
O3i—Sm1—O1vi77.03 (9)C1—O1—Sm189.4 (3)
O2—Sm1—O1vi120.62 (14)Sm1i—O1—Sm193.11 (13)
O2ii—Sm1—O1vi70.92 (14)Sm1viii—O1—Sm1148.32 (12)
O1iii—Sm1—O1vi68.78 (12)C1—O2—Sm1100.84 (11)
O1iv—Sm1—O1vi95.26 (8)C1—O2—Sm1ix100.84 (11)
O1v—Sm1—O1vi50.62 (18)Sm1—O2—Sm1ix155.8 (2)
O3—Sm1—O1vii74.13 (11)O2—C1—O1120.3 (3)
O3i—Sm1—O1vii67.91 (9)O2—C1—O1x120.3 (3)
O2—Sm1—O1vii108.18 (14)O1—C1—O1x119.3 (6)
O2ii—Sm1—O1vii49.33 (13)O2—C1—Sm1viii155.3 (5)
O1iii—Sm1—O1vii107.74 (14)O1—C1—Sm1viii62.1 (3)
O1iv—Sm1—O1vii145.86 (7)O1x—C1—Sm1viii62.1 (3)
O1v—Sm1—O1vii144.43 (6)O2—C1—Sm1ix54.93 (11)
O1vi—Sm1—O1vii113.08 (6)O1—C1—Sm1ix172.5 (5)
O3—Sm1—O174.13 (11)O1x—C1—Sm1ix65.5 (2)
O3i—Sm1—O167.91 (9)Sm1viii—C1—Sm1ix119.35 (12)
O2—Sm1—O149.33 (13)O2—C1—Sm154.93 (11)
O2ii—Sm1—O1108.18 (14)O1—C1—Sm165.5 (2)
O1iii—Sm1—O1145.86 (7)O1x—C1—Sm1172.5 (5)
O1iv—Sm1—O1107.74 (14)Sm1viii—C1—Sm1119.35 (12)
O1v—Sm1—O1113.08 (6)Sm1ix—C1—Sm1109.2 (2)
O1vi—Sm1—O1144.43 (6)Sm1—O3—Sm1iv111.80 (12)
O1vii—Sm1—O159.04 (17)Sm1—O3—H1114.8 (4)
O3—Sm1—C1v154.28 (17)Sm1iv—O3—H1118.9 (5)
O3i—Sm1—C1v69.64 (16)
Symmetry codes: (i) x1/2, y, z+3/2; (ii) x, y+1, z; (iii) x+1/2, y+1/2, z+3/2; (iv) x+1/2, y, z+3/2; (v) x+1/2, y, z1/2; (vi) x+1/2, y+1/2, z1/2; (vii) x, y+1/2, z; (viii) x+1/2, y, z+1/2; (ix) x, y1, z; (x) x, y1/2, z.
 

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