Redetermination of Sr₂PdO₃ from single-crystal X-ray data

Sr₂PdO₃ adopts the Sr₂CuO₃ structure type. In comparison with previous determinations, the present redetermination results in improved precision of the structural parameters.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](Pd-O) = 0.001 Å
• R factor = 0.009
• wR factor = 0.021
• Data-to-parameter ratio = 11.1

checkCIF/PLATON results

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Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Pd1       (II)      .       2.16 Info
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   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
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Computing details

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Distrontium palladium trioxide

Crystal data

Sr2PdO3	Dx = 6.057 Mg m^−3
Mr = 329.64	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Immm	Cell parameters from 1490 reflections
a = 3.5342 (2) Å	θ = 3.2–29.9°
b = 3.9822 (3) Å	µ = 34.15 mm^−1
c = 12.8414 (8) Å	T = 296 K
V = 180.73 (2) Å^3	Block, yellow-brown
Z = 2	0.18 × 0.16 × 0.12 mm
F(000) = 292

Data collection

Bruker APEXII CCD diffractometer	176 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.035
Absorption correction: multi-scan (SADABS; Bruker, 2009)	θmax = 29.9°, θmin = 3.2°
Tmin = 0.062, Tmax = 0.102	h = −4→4
8304 measured reflections	k = −5→5
178 independent reflections	l = −18→18

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0092P)^2 + 0.2817P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.009	(Δ/σ)max < 0.001
wR(F^2) = 0.021	Δρmax = 0.43 e Å^−3
S = 1.27	Δρmin = −0.51 e Å^−3
178 reflections	Extinction correction: SHELXL-2014/7 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
16 parameters	Extinction coefficient: 0.0059 (5)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Pd1	0.5000	0.0000	0.5000	0.00493 (11)
Sr1	0.5000	0.0000	0.14752 (2)	0.00656 (11)
O1	0.5000	0.0000	0.34021 (18)	0.0085 (5)
O2	0.5000	0.5000	0.5000	0.0128 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pd1	0.00765 (19)	0.00396 (17)	0.00320 (18)	0.000	0.000	0.000
Sr1	0.00752 (17)	0.00760 (16)	0.00456 (17)	0.000	0.000	0.000
O1	0.0117 (13)	0.0101 (12)	0.0037 (11)	0.000	0.000	0.000
O2	0.021 (2)	0.0035 (15)	0.0134 (18)	0.000	0.000	0.000

Geometric parameters (Å, º)

Pd1—O2^i	1.9911 (1)	Sr1—O1^ix	2.6668 (2)
Pd1—O2	1.9911 (1)	Sr1—O1^vii	2.6668 (2)
Pd1—O1	2.052 (2)	Sr1—Pd1^xi	3.2674 (2)
Pd1—O1^ii	2.052 (2)	Sr1—Pd1^xii	3.2674 (2)
Pd1—Sr1^iii	3.2674 (2)	Sr1—Pd1^xiii	3.2674 (2)
Pd1—Sr1^iv	3.2674 (2)	Sr1—Pd1^xiv	3.2674 (2)
Pd1—Sr1^v	3.2674 (2)	Sr1—Sr1^xv	3.5342 (2)
Pd1—Sr1^vi	3.2674 (2)	O1—Sr1^viii	2.6668 (2)
Pd1—Sr1^vii	3.2674 (2)	O1—Sr1^iii	2.6668 (2)
Pd1—Sr1^viii	3.2674 (2)	O1—Sr1^vii	2.6668 (2)
Pd1—Sr1^ix	3.2674 (2)	O1—Sr1^ix	2.6668 (2)
Pd1—Sr1^x	3.2674 (2)	O2—Pd1^xvi	1.9911 (1)
Sr1—O1	2.474 (2)	O2—Sr1^ix	2.5906 (3)
Sr1—O2^xi	2.5906 (3)	O2—Sr1^iv	2.5906 (3)
Sr1—O2^xii	2.5906 (3)	O2—Sr1^viii	2.5906 (3)
Sr1—O1^viii	2.6668 (2)	O2—Sr1^vi	2.5906 (3)
Sr1—O1^iii	2.6668 (2)
O2^i—Pd1—O2	180.0	O1—Sr1—O1^vii	86.61 (5)
O2^i—Pd1—O1	90.0	O2^xi—Sr1—O1^vii	119.68 (4)
O2—Pd1—O1	90.0	O2^xii—Sr1—O1^vii	65.87 (4)
O2^i—Pd1—O1^ii	90.0	O1^viii—Sr1—O1^vii	96.597 (9)
O2—Pd1—O1^ii	90.0	O1^iii—Sr1—O1^vii	83.000 (8)
O1—Pd1—O1^ii	180.0	O1^ix—Sr1—O1^vii	173.22 (10)
O2^i—Pd1—Sr1^iii	52.455 (3)	O1—Sr1—Pd1^xi	125.435 (5)
O2—Pd1—Sr1^iii	127.545 (3)	O2^xi—Sr1—Pd1^xi	37.546 (3)
O1—Pd1—Sr1^iii	54.565 (5)	O2^xii—Sr1—Pd1^xi	86.845 (8)
O1^ii—Pd1—Sr1^iii	125.435 (5)	O1^viii—Sr1—Pd1^xi	147.95 (5)
O2^i—Pd1—Sr1^iv	127.545 (3)	O1^iii—Sr1—Pd1^xi	38.82 (5)
O2—Pd1—Sr1^iv	52.455 (3)	O1^ix—Sr1—Pd1^xi	97.52 (3)
O1—Pd1—Sr1^iv	125.435 (5)	O1^vii—Sr1—Pd1^xi	86.43 (3)
O1^ii—Pd1—Sr1^iv	54.565 (5)	O1—Sr1—Pd1^xii	125.435 (5)
Sr1^iii—Pd1—Sr1^iv	180.0	O2^xi—Sr1—Pd1^xii	86.845 (8)
O2^i—Pd1—Sr1^v	52.455 (4)	O2^xii—Sr1—Pd1^xii	37.546 (3)
O2—Pd1—Sr1^v	127.545 (3)	O1^viii—Sr1—Pd1^xii	97.52 (3)
O1—Pd1—Sr1^v	125.435 (5)	O1^iii—Sr1—Pd1^xii	86.43 (3)
O1^ii—Pd1—Sr1^v	54.565 (5)	O1^ix—Sr1—Pd1^xii	147.95 (5)
Sr1^iii—Pd1—Sr1^v	70.871 (10)	O1^vii—Sr1—Pd1^xii	38.82 (5)
Sr1^iv—Pd1—Sr1^v	109.129 (10)	Pd1^xi—Sr1—Pd1^xii	65.481 (6)
O2^i—Pd1—Sr1^vi	127.545 (3)	O1—Sr1—Pd1^xiii	125.435 (5)
O2—Pd1—Sr1^vi	52.455 (4)	O2^xi—Sr1—Pd1^xiii	86.845 (9)
O1—Pd1—Sr1^vi	125.435 (5)	O2^xii—Sr1—Pd1^xiii	37.546 (3)
O1^ii—Pd1—Sr1^vi	54.565 (5)	O1^viii—Sr1—Pd1^xiii	38.82 (5)
Sr1^iii—Pd1—Sr1^vi	114.520 (6)	O1^iii—Sr1—Pd1^xiii	147.95 (5)
Sr1^iv—Pd1—Sr1^vi	65.480 (6)	O1^ix—Sr1—Pd1^xiii	86.43 (3)
Sr1^v—Pd1—Sr1^vi	75.090 (7)	O1^vii—Sr1—Pd1^xiii	97.52 (3)
O2^i—Pd1—Sr1^vii	52.455 (3)	Pd1^xi—Sr1—Pd1^xiii	109.130 (10)
O2—Pd1—Sr1^vii	127.545 (3)	Pd1^xii—Sr1—Pd1^xiii	75.091 (7)
O1—Pd1—Sr1^vii	54.565 (5)	O1—Sr1—Pd1^xiv	125.435 (5)
O1^ii—Pd1—Sr1^vii	125.435 (5)	O2^xi—Sr1—Pd1^xiv	37.546 (3)
Sr1^iii—Pd1—Sr1^vii	65.480 (5)	O2^xii—Sr1—Pd1^xiv	86.845 (8)
Sr1^iv—Pd1—Sr1^vii	114.520 (6)	O1^viii—Sr1—Pd1^xiv	86.43 (3)
Sr1^v—Pd1—Sr1^vii	104.910 (7)	O1^iii—Sr1—Pd1^xiv	97.52 (3)
Sr1^vi—Pd1—Sr1^vii	180.0	O1^ix—Sr1—Pd1^xiv	38.82 (5)
O2^i—Pd1—Sr1^viii	127.545 (3)	O1^vii—Sr1—Pd1^xiv	147.95 (5)
O2—Pd1—Sr1^viii	52.455 (3)	Pd1^xi—Sr1—Pd1^xiv	75.091 (7)
O1—Pd1—Sr1^viii	54.565 (5)	Pd1^xii—Sr1—Pd1^xiv	109.130 (10)
O1^ii—Pd1—Sr1^viii	125.435 (5)	Pd1^xiii—Sr1—Pd1^xiv	65.481 (6)
Sr1^iii—Pd1—Sr1^viii	109.129 (10)	O1—Sr1—Sr1^xv	90.0
Sr1^iv—Pd1—Sr1^viii	70.871 (10)	O2^xi—Sr1—Sr1^xv	133.011 (5)
Sr1^v—Pd1—Sr1^viii	180.0	O2^xii—Sr1—Sr1^xv	46.991 (5)
Sr1^vi—Pd1—Sr1^viii	104.910 (7)	O1^viii—Sr1—Sr1^xv	48.500 (3)
Sr1^vii—Pd1—Sr1^viii	75.090 (7)	O1^iii—Sr1—Sr1^xv	131.500 (4)
O2^i—Pd1—Sr1^ix	127.545 (4)	O1^ix—Sr1—Sr1^xv	131.500 (4)
O2—Pd1—Sr1^ix	52.455 (3)	O1^vii—Sr1—Sr1^xv	48.500 (4)
O1—Pd1—Sr1^ix	54.565 (5)	Pd1^xi—Sr1—Sr1^xv	122.741 (3)
O1^ii—Pd1—Sr1^ix	125.435 (5)	Pd1^xii—Sr1—Sr1^xv	57.260 (3)
Sr1^iii—Pd1—Sr1^ix	75.090 (7)	Pd1^xiii—Sr1—Sr1^xv	57.260 (3)
Sr1^iv—Pd1—Sr1^ix	104.910 (7)	Pd1^xiv—Sr1—Sr1^xv	122.741 (3)
Sr1^v—Pd1—Sr1^ix	114.520 (6)	Pd1—O1—Sr1	180.0
Sr1^vi—Pd1—Sr1^ix	70.871 (10)	Pd1—O1—Sr1^viii	86.61 (5)
Sr1^vii—Pd1—Sr1^ix	109.129 (10)	Sr1—O1—Sr1^viii	93.39 (5)
Sr1^viii—Pd1—Sr1^ix	65.480 (6)	Pd1—O1—Sr1^iii	86.61 (5)
O2^i—Pd1—Sr1^x	52.455 (3)	Sr1—O1—Sr1^iii	93.39 (5)
O2—Pd1—Sr1^x	127.545 (3)	Sr1^viii—O1—Sr1^iii	173.23 (10)
O1—Pd1—Sr1^x	125.435 (5)	Pd1—O1—Sr1^vii	86.61 (5)
O1^ii—Pd1—Sr1^x	54.565 (5)	Sr1—O1—Sr1^vii	93.39 (5)
Sr1^iii—Pd1—Sr1^x	104.910 (7)	Sr1^viii—O1—Sr1^vii	96.597 (9)
Sr1^iv—Pd1—Sr1^x	75.090 (7)	Sr1^iii—O1—Sr1^vii	83.001 (8)
Sr1^v—Pd1—Sr1^x	65.480 (5)	Pd1—O1—Sr1^ix	86.61 (5)
Sr1^vi—Pd1—Sr1^x	109.129 (10)	Sr1—O1—Sr1^ix	93.39 (5)
Sr1^vii—Pd1—Sr1^x	70.871 (10)	Sr1^viii—O1—Sr1^ix	83.001 (8)
Sr1^viii—Pd1—Sr1^x	114.520 (6)	Sr1^iii—O1—Sr1^ix	96.597 (9)
Sr1^ix—Pd1—Sr1^x	180.0	Sr1^vii—O1—Sr1^ix	173.23 (10)
O1—Sr1—O2^xi	136.990 (5)	Pd1^xvi—O2—Pd1	180.0
O1—Sr1—O2^xii	136.990 (5)	Pd1^xvi—O2—Sr1^ix	90.0
O2^xi—Sr1—O2^xii	86.020 (11)	Pd1—O2—Sr1^ix	90.0
O1—Sr1—O1^viii	86.61 (5)	Pd1^xvi—O2—Sr1^iv	90.0
O2^xi—Sr1—O1^viii	119.68 (4)	Pd1—O2—Sr1^iv	90.0
O2^xii—Sr1—O1^viii	65.87 (4)	Sr1^ix—O2—Sr1^iv	180.0
O1—Sr1—O1^iii	86.61 (5)	Pd1^xvi—O2—Sr1^viii	90.0
O2^xi—Sr1—O1^iii	65.87 (4)	Pd1—O2—Sr1^viii	90.0
O2^xii—Sr1—O1^iii	119.68 (4)	Sr1^ix—O2—Sr1^viii	86.018 (11)
O1^viii—Sr1—O1^iii	173.22 (10)	Sr1^iv—O2—Sr1^viii	93.982 (11)
O1—Sr1—O1^ix	86.61 (5)	Pd1^xvi—O2—Sr1^vi	90.0
O2^xi—Sr1—O1^ix	65.87 (4)	Pd1—O2—Sr1^vi	90.0
O2^xii—Sr1—O1^ix	119.68 (4)	Sr1^ix—O2—Sr1^vi	93.982 (11)
O1^viii—Sr1—O1^ix	83.000 (8)	Sr1^iv—O2—Sr1^vi	86.018 (11)
O1^iii—Sr1—O1^ix	96.597 (9)	Sr1^viii—O2—Sr1^vi	180.0

Symmetry codes: (i) x, y−1, z; (ii) −x+1, −y, −z+1; (iii) −x+1/2, −y−1/2, −z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x−1/2, y−1/2, z+1/2; (vi) x−1/2, y+1/2, z+1/2; (vii) −x+3/2, −y−1/2, −z+1/2; (viii) −x+3/2, −y+1/2, −z+1/2; (ix) −x+1/2, −y+1/2, −z+1/2; (x) x+1/2, y−1/2, z+1/2; (xi) x−1/2, y−1/2, z−1/2; (xii) x+1/2, y−1/2, z−1/2; (xiii) x+1/2, y+1/2, z−1/2; (xiv) x−1/2, y+1/2, z−1/2; (xv) x+1, y, z; (xvi) x, y+1, z.