Supporting information
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617012689/dq5023sup7.pdf | |
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520617012689/dq5023sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617012689/dq5023Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617012689/dq5023IIsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617012689/dq5023IIIsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617012689/dq5023Ivsup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520617012689/dq5023vsup6.hkl |
B-IncStrDB reference: 13312EZvd8l
CCDC references: 1572588; 1572589; 1572590; 1572591; 1572592
Data collection: CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for (Iv); CrysAlis PRO 1.171.38.41q (Rigaku OD, 2015) for v. Cell refinement: CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for (Iv); CrysAlis PRO 1.171.38.41q (Rigaku OD, 2015) for v. Data reduction: CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for (Iv); CrysAlis PRO 1.171.38.41q (Rigaku OD, 2015) for v.
B2O5Sr2 | V = 491.62 (18) Å3 |
Mr = 276.9 | Z = 4 |
Monoclinic, P21/c | F(000) = 504 |
Hall symbol: -P 2ycb | Dx = 3.741 Mg m−3 |
a = 7.763 (2) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.3386 (10) Å | µ = 21.62 mm−1 |
c = 11.875 (2) Å | T = 295 K |
β = 92.64 (2)° |
Radiation source: X-ray tube | θmax = 29.6°, θmin = 3.4° |
3450 measured reflections | h = −10→10 |
1214 independent reflections | k = −6→6 |
1017 reflections with I > 3σ(I) | l = −15→11 |
Rint = 0.044 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.031 | 0 constraints |
wR(F2) = 0.035 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 1.17 | (Δ/σ)max = 0.009 |
1214 reflections | Δρmax = 0.77 e Å−3 |
82 parameters | Δρmin = −1.03 e Å−3 |
x | y | z | Uiso*/Ueq | ||
Sr1 | 0.62327 (6) | 0.90996 (8) | 0.34035 (4) | 0.00756 (15) | |
Sr2 | 0.11787 (6) | 0.95066 (9) | 0.36761 (4) | 0.00801 (15) | |
O1 | 0.6437 (5) | 0.3478 (7) | 0.6483 (3) | 0.0116 (11) | |
O2 | 0.0987 (5) | 0.4070 (7) | 0.6692 (3) | 0.0125 (12) | |
O3 | 0.3928 (5) | 0.2876 (7) | 0.8593 (3) | 0.0125 (12) | |
O4 | 0.8542 (4) | 0.2998 (6) | 0.9285 (3) | 0.0097 (11) | |
O5 | 0.7462 (5) | 0.6012 (6) | 0.4932 (3) | 0.0137 (12) | |
B1 | 0.6599 (8) | 0.5697 (11) | 0.5953 (5) | 0.0081 (17) | |
B2 | 0.1611 (8) | 0.5489 (11) | 0.5841 (5) | 0.0089 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.0070 (3) | 0.0069 (3) | 0.0088 (3) | 0.00038 (18) | 0.00040 (18) | 0.00015 (16) |
Sr2 | 0.0072 (3) | 0.0087 (3) | 0.0083 (3) | 0.00064 (19) | 0.00160 (18) | 0.00128 (17) |
O1 | 0.012 (2) | 0.0101 (19) | 0.013 (2) | 0.0008 (15) | 0.0034 (15) | 0.0022 (14) |
O2 | 0.015 (2) | 0.014 (2) | 0.009 (2) | −0.0023 (16) | 0.0028 (15) | 0.0013 (14) |
O3 | 0.014 (2) | 0.009 (2) | 0.015 (2) | 0.0004 (15) | 0.0054 (15) | 0.0013 (14) |
O4 | 0.0094 (19) | 0.0082 (19) | 0.0116 (19) | 0.0017 (15) | 0.0004 (14) | −0.0004 (13) |
O5 | 0.020 (2) | 0.010 (2) | 0.011 (2) | 0.0050 (16) | 0.0075 (16) | 0.0025 (14) |
B1 | 0.007 (3) | 0.011 (3) | 0.006 (3) | −0.001 (2) | −0.001 (2) | 0.002 (2) |
B2 | 0.005 (3) | 0.013 (3) | 0.009 (3) | 0.000 (2) | 0.000 (2) | 0.000 (2) |
Sr1—O1i | 2.4966 (9) | Sr2—O1i | 2.4559 (8) |
Sr1—O1ii | 2.6335 (7) | Sr2—O2iii | 2.5678 (8) |
Sr1—O2i | 2.7491 (10) | Sr2—O2ii | 2.4743 (8) |
Sr1—O3i | 2.5926 (7) | Sr2—O3ii | 2.5569 (10) |
Sr1—O3ii | 2.4284 (8) | Sr2—O4iv | 2.5509 (8) |
Sr1—O4ii | 2.5574 (8) | Sr2—O4v | 2.5742 (9) |
Sr1—O5 | 2.5999 (7) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, −y+3/2, z−1/2; (iii) −x, −y+1, −z+1; (iv) −x+1, y+1/2, −z+3/2; (v) x−1, −y+3/2, z−1/2. |
B2O5Sr2 | V = 245.81 (14) Å3 |
Mr = 276.9 | Z = 2 |
Monoclinic, P21/c(α0γ)00† | F(000) = 252 |
q = 0.500000a* | Dx = 3.741 Mg m−3 |
a = 3.882 (2) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 5.3386 (10) Å | µ = 21.62 mm−1 |
c = 11.875 (2) Å | T = 295 K |
β = 92.64 (2)° |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2+1/2, −x3+1/2, −x4; (3) −x1, −x2, −x3, −x4; (4) x1, −x2+1/2, x3+1/2, x4. |
Radiation source: X-ray tube | θmax = 29.5°, θmin = 3.4° |
3450 measured reflections | h = −5→5 |
1214 independent reflections | k = −6→6 |
1017 reflections with I > 3σ(I) | l = −15→11 |
Rint = 0.044 |
Refinement on F | 0 restraints |
R[F2 > 2σ(F2)] = 0.031 | 0 constraints |
wR(F2) = 0.035 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
S = 1.17 | (Δ/σ)max = 0.014 |
1214 reflections | Δρmax = 0.79 e Å−3 |
70 parameters | Δρmin = −1.12 e Å−3 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr | 1.24116 (9) | 0.93026 (6) | 0.35395 (3) | 0.00779 (12) | |
O1 | 1.2466 (7) | 0.3746 (5) | 0.6577 (2) | 0.0120 (8) | |
O2 | 0.7856 (9) | 0.2875 (7) | 0.8593 (3) | 0.0125 (12) | 0.5 |
O2' | 0.7084 (9) | 0.2997 (6) | 0.9285 (3) | 0.0098 (11) | 0.5 |
O3 | 0.4923 (10) | 0.6013 (6) | 0.4932 (3) | 0.0137 (12) | 0.5 |
B | 1.3213 (11) | 0.5581 (8) | 0.5890 (4) | 0.0084 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr | 0.00709 (19) | 0.0078 (2) | 0.0085 (2) | 0.00051 (13) | 0.00100 (12) | 0.00071 (11) |
O1 | 0.0136 (14) | 0.0117 (14) | 0.0109 (14) | −0.0009 (11) | 0.0031 (11) | 0.0018 (10) |
O2 | 0.014 (2) | 0.009 (2) | 0.015 (2) | 0.0003 (15) | 0.0054 (15) | 0.0014 (14) |
O2' | 0.0094 (19) | 0.0085 (19) | 0.0115 (19) | 0.0016 (15) | 0.0004 (14) | −0.0003 (13) |
O3 | 0.020 (2) | 0.010 (2) | 0.011 (2) | 0.0050 (16) | 0.0076 (16) | 0.0024 (14) |
B | 0.006 (2) | 0.012 (2) | 0.008 (2) | −0.0005 (16) | −0.0001 (15) | 0.0010 (15) |
Average | Minimum | Maximum | |
B—O3i | 1.422 (8) | 1.422 (8) | 1.422 (8) |
B—O3ii | 1.436 (8) | 1.436 (8) | 1.436 (8) |
Symmetry codes: (i) x1+1, x2, x3, x4; (ii) −x1+2, −x2+1, −x3+1, −x4. |
B2O5Sr2 | γ = 91.473 (11)° |
Mr = 276.9 | V = 1489.9 (3) Å3 |
Triclinic, P1 | Z = 12 |
Hall symbol: -P 1 | F(000) = 1512 |
a = 9.4662 (11) Å | Dx = 3.703 Mg m−3 |
b = 13.2754 (7) Å | Mo Kα radiation, λ = 0.71073 Å |
c = 11.8671 (16) Å | µ = 21.41 mm−1 |
α = 88.815 (11)° | T = 583 K |
β = 91.651 (11)° |
Radiation source: X-ray tube | θmax = 28.0°, θmin = 3.4° |
42872 measured reflections | h = −12→12 |
11221 independent reflections | k = −17→17 |
4809 reflections with I > 3σ(I) | l = −15→15 |
Rint = 0.062 |
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.040 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.058 | (Δ/σ)max = 0.043 |
S = 1.12 | Δρmax = 1.08 e Å−3 |
11221 reflections | Δρmin = −0.96 e Å−3 |
486 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 790 (30) |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr1 | 0.70892 (8) | 0.09510 (6) | 0.34759 (6) | 0.0209 (2) | |
Sr2 | 0.04720 (8) | 0.92415 (5) | 0.36218 (6) | 0.0196 (2) | |
Sr3 | 0.37774 (8) | 0.75776 (6) | 0.35632 (7) | 0.0267 (3) | |
Sr4 | 0.71458 (8) | 0.60563 (6) | 0.35623 (6) | 0.0235 (2) | |
Sr5 | 0.04627 (8) | 0.43538 (6) | 0.36293 (6) | 0.0219 (2) | |
Sr6 | 0.38104 (8) | 0.27060 (6) | 0.36092 (7) | 0.0245 (2) | |
Sr7 | 0.38232 (8) | 0.00104 (5) | 0.16754 (6) | 0.0209 (2) | |
Sr8 | 0.73464 (8) | 0.84858 (6) | 0.12191 (6) | 0.0208 (2) | |
Sr9 | 0.06011 (8) | 0.67659 (6) | 0.12282 (6) | 0.0210 (2) | |
Sr10 | 0.38921 (8) | 0.50987 (5) | 0.13384 (6) | 0.0200 (2) | |
Sr11 | 0.71972 (8) | 0.34256 (5) | 0.15101 (6) | 0.0197 (2) | |
Sr12 | 0.05373 (8) | 0.17209 (5) | 0.15907 (6) | 0.0195 (2) | |
O1 | 0.5581 (6) | 0.9116 (4) | 0.6442 (5) | 0.0310 (19) | |
O2 | 0.8883 (5) | 0.7460 (4) | 0.6484 (4) | 0.0233 (18) | |
O3 | 0.2175 (5) | 0.5739 (4) | 0.6596 (4) | 0.0266 (18) | |
O4 | 0.5506 (6) | 0.4317 (4) | 0.6725 (4) | 0.0283 (19) | |
O5 | 0.8863 (6) | 0.2686 (4) | 0.6840 (4) | 0.0273 (18) | |
O6 | 0.2079 (6) | 0.1227 (5) | 0.6777 (5) | 0.044 (2) | |
O7 | 0.5487 (6) | 0.1842 (4) | 0.8312 (5) | 0.039 (2) | |
O8 | 0.8972 (6) | 0.0181 (4) | 0.8283 (4) | 0.0244 (18) | |
O9 | 0.2075 (5) | 0.8379 (4) | 0.8451 (4) | 0.0200 (17) | |
O10 | 0.5555 (6) | 0.6722 (4) | 0.8354 (5) | 0.038 (2) | |
O11 | 0.8780 (6) | 0.5053 (4) | 0.8305 (4) | 0.0284 (19) | |
O12 | 0.2140 (6) | 0.3378 (4) | 0.8372 (4) | 0.033 (2) | |
O13 | 0.3640 (6) | 0.9772 (4) | 0.8592 (5) | 0.033 (2) | |
O14 | 0.6912 (6) | 0.8194 (4) | 0.8830 (6) | 0.050 (3) | |
O15 | 0.6794 (6) | 0.3142 (4) | 0.9254 (5) | 0.042 (2) | |
O16 | 0.0047 (5) | 0.1471 (4) | 0.9471 (4) | 0.0223 (17) | |
O17 | 0.0242 (14) | 0.6417 (10) | 0.8702 (11) | 0.027 (3)* | 0.5 |
O18 | 0.3560 (13) | 0.4746 (9) | 0.8905 (10) | 0.017 (3)* | 0.5 |
O19 | 0.0179 (14) | 0.6484 (10) | 0.9076 (11) | 0.027 (4)* | 0.5 |
O20 | 0.3481 (14) | 0.4793 (10) | 0.9267 (10) | 0.024 (3)* | 0.5 |
O21 | 0.6921 (6) | 0.5570 (4) | 0.5724 (5) | 0.039 (2) | |
O22 | 0.0258 (5) | 0.3911 (3) | 0.5769 (4) | 0.0255 (18) | |
O23 | 0.3692 (5) | 0.2274 (4) | 0.5711 (4) | 0.0274 (18) | |
O24 | 0.6843 (6) | 0.0673 (4) | 0.6140 (5) | 0.034 (2) | |
O25 | 0.0218 (6) | 0.9003 (4) | 0.6167 (5) | 0.033 (2) | |
O26 | 0.3476 (6) | 0.7279 (4) | 0.6336 (5) | 0.037 (2) | |
O27 | 0.7022 (6) | 0.9434 (4) | 0.4807 (4) | 0.037 (2) | |
O28 | 0.0499 (6) | 0.7702 (4) | 0.4961 (4) | 0.040 (2) | |
O29 | 0.3570 (7) | 0.6122 (4) | 0.4948 (5) | 0.050 (2) | |
O30 | 0.4843 (7) | 0.2314 (6) | 0.0032 (5) | 0.088 (4) | |
O31 | 0.7923 (6) | 0.0515 (4) | 0.9979 (4) | 0.0329 (19) | |
O32 | 0.8428 (13) | 0.5561 (10) | 0.0030 (11) | 0.045 (4)* | 0.5 |
O33 | 0.1556 (13) | 0.3912 (9) | 0.0057 (10) | 0.036 (3)* | 0.5 |
B1 | 0.6430 (9) | 0.9751 (7) | 0.5839 (8) | 0.023 (3) | |
B2 | 0.9808 (9) | 0.8046 (7) | 0.5889 (7) | 0.016 (3) | |
B3 | 0.3034 (9) | 0.6363 (6) | 0.5995 (7) | 0.015 (3) | |
B4 | 0.6285 (10) | 0.4676 (7) | 0.5849 (7) | 0.021 (3) | |
B5 | 0.9570 (9) | 0.3032 (6) | 0.5922 (7) | 0.017 (3) | |
B6 | 0.2945 (10) | 0.1412 (6) | 0.5899 (7) | 0.018 (3) | |
B7 | 0.2588 (9) | 0.9162 (7) | 0.9012 (8) | 0.019 (3) | |
B8 | 0.5902 (9) | 0.7493 (6) | 0.9022 (7) | 0.015 (3) | |
B9 | 0.9167 (9) | 0.5767 (7) | 0.9018 (7) | 0.018 (3) | |
B10 | 0.2447 (9) | 0.4102 (6) | 0.9114 (7) | 0.018 (3) | |
B11 | 0.5785 (10) | 0.2440 (7) | 0.9194 (7) | 0.018 (3) | |
B12 | 0.9062 (9) | 0.0735 (6) | 0.9230 (7) | 0.016 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.0176 (4) | 0.0190 (4) | 0.0260 (4) | 0.0004 (3) | 0.0014 (3) | 0.0043 (3) |
Sr2 | 0.0190 (4) | 0.0143 (4) | 0.0255 (4) | 0.0015 (3) | 0.0031 (3) | 0.0014 (3) |
Sr3 | 0.0195 (4) | 0.0142 (4) | 0.0464 (5) | 0.0021 (3) | 0.0031 (4) | 0.0038 (3) |
Sr4 | 0.0196 (4) | 0.0202 (4) | 0.0308 (4) | 0.0029 (3) | 0.0034 (3) | 0.0002 (3) |
Sr5 | 0.0175 (4) | 0.0173 (4) | 0.0311 (4) | 0.0031 (3) | 0.0035 (3) | 0.0003 (3) |
Sr6 | 0.0201 (4) | 0.0211 (4) | 0.0324 (4) | 0.0025 (3) | 0.0055 (3) | 0.0062 (3) |
Sr7 | 0.0174 (4) | 0.0164 (4) | 0.0290 (4) | 0.0001 (3) | −0.0003 (3) | −0.0042 (3) |
Sr8 | 0.0211 (4) | 0.0186 (4) | 0.0232 (4) | 0.0023 (3) | 0.0010 (3) | −0.0046 (3) |
Sr9 | 0.0219 (4) | 0.0190 (4) | 0.0222 (4) | 0.0025 (3) | −0.0023 (3) | −0.0018 (3) |
Sr10 | 0.0199 (4) | 0.0169 (4) | 0.0235 (4) | 0.0039 (3) | −0.0005 (3) | −0.0028 (3) |
Sr11 | 0.0210 (4) | 0.0165 (4) | 0.0216 (4) | 0.0017 (3) | −0.0011 (3) | −0.0032 (3) |
Sr12 | 0.0181 (4) | 0.0190 (4) | 0.0214 (4) | 0.0020 (3) | −0.0002 (3) | −0.0018 (3) |
O1 | 0.031 (3) | 0.025 (3) | 0.037 (3) | 0.002 (3) | 0.005 (3) | −0.001 (3) |
O2 | 0.021 (3) | 0.026 (3) | 0.023 (3) | −0.001 (3) | 0.004 (2) | −0.005 (2) |
O3 | 0.026 (3) | 0.025 (3) | 0.029 (3) | 0.001 (3) | 0.005 (3) | 0.007 (2) |
O4 | 0.024 (3) | 0.042 (4) | 0.019 (3) | 0.003 (3) | −0.001 (2) | 0.000 (3) |
O5 | 0.031 (3) | 0.036 (3) | 0.015 (3) | −0.002 (3) | 0.006 (2) | −0.007 (2) |
O6 | 0.031 (4) | 0.072 (5) | 0.029 (3) | −0.015 (3) | 0.011 (3) | −0.007 (3) |
O7 | 0.057 (4) | 0.023 (3) | 0.035 (4) | −0.001 (3) | −0.014 (3) | −0.012 (3) |
O8 | 0.033 (3) | 0.024 (3) | 0.017 (3) | −0.003 (3) | 0.007 (2) | −0.002 (2) |
O9 | 0.023 (3) | 0.014 (3) | 0.023 (3) | 0.001 (2) | 0.001 (2) | −0.003 (2) |
O10 | 0.050 (4) | 0.027 (3) | 0.036 (4) | −0.006 (3) | −0.012 (3) | −0.007 (3) |
O11 | 0.032 (3) | 0.013 (3) | 0.040 (4) | −0.002 (3) | −0.011 (3) | −0.009 (3) |
O12 | 0.041 (4) | 0.027 (3) | 0.032 (3) | 0.005 (3) | −0.004 (3) | −0.009 (3) |
O13 | 0.020 (3) | 0.022 (3) | 0.056 (4) | −0.005 (3) | 0.004 (3) | −0.003 (3) |
O14 | 0.027 (4) | 0.015 (3) | 0.107 (6) | −0.006 (3) | −0.002 (4) | 0.006 (3) |
O15 | 0.033 (4) | 0.014 (3) | 0.077 (5) | −0.005 (3) | −0.005 (3) | 0.006 (3) |
O16 | 0.020 (3) | 0.019 (3) | 0.028 (3) | −0.005 (2) | −0.003 (2) | −0.005 (2) |
O21 | 0.035 (4) | 0.028 (3) | 0.052 (4) | −0.004 (3) | −0.001 (3) | 0.005 (3) |
O22 | 0.027 (3) | 0.011 (3) | 0.039 (3) | −0.003 (2) | 0.009 (3) | −0.002 (2) |
O23 | 0.023 (3) | 0.025 (3) | 0.034 (3) | −0.006 (3) | 0.000 (2) | 0.000 (2) |
O24 | 0.030 (3) | 0.011 (3) | 0.061 (4) | −0.005 (3) | 0.006 (3) | −0.013 (3) |
O25 | 0.033 (4) | 0.021 (3) | 0.047 (4) | 0.003 (3) | 0.000 (3) | −0.009 (3) |
O26 | 0.032 (4) | 0.014 (3) | 0.066 (4) | −0.009 (3) | 0.000 (3) | −0.010 (3) |
O27 | 0.057 (4) | 0.024 (3) | 0.031 (3) | −0.007 (3) | 0.019 (3) | −0.005 (3) |
O28 | 0.052 (4) | 0.039 (4) | 0.029 (3) | −0.009 (3) | 0.020 (3) | −0.010 (3) |
O29 | 0.080 (5) | 0.037 (4) | 0.034 (4) | 0.004 (4) | 0.018 (3) | −0.014 (3) |
O30 | 0.073 (6) | 0.146 (8) | 0.048 (5) | 0.026 (6) | 0.037 (4) | −0.008 (5) |
O31 | 0.035 (4) | 0.038 (3) | 0.025 (3) | −0.016 (3) | 0.006 (3) | −0.013 (3) |
B1 | 0.014 (5) | 0.026 (5) | 0.030 (5) | 0.006 (4) | −0.005 (4) | −0.003 (4) |
B2 | 0.021 (5) | 0.017 (5) | 0.010 (4) | 0.006 (4) | 0.000 (4) | 0.000 (3) |
B3 | 0.014 (5) | 0.013 (4) | 0.018 (4) | −0.001 (4) | −0.002 (4) | 0.001 (3) |
B4 | 0.023 (5) | 0.024 (5) | 0.016 (5) | 0.005 (4) | −0.003 (4) | −0.002 (4) |
B5 | 0.021 (5) | 0.011 (4) | 0.019 (4) | 0.006 (4) | −0.004 (4) | −0.002 (4) |
B6 | 0.027 (5) | 0.012 (4) | 0.016 (4) | 0.007 (4) | 0.000 (4) | −0.008 (4) |
B7 | 0.012 (5) | 0.017 (5) | 0.028 (5) | −0.004 (4) | 0.006 (4) | −0.005 (4) |
B8 | 0.009 (4) | 0.019 (5) | 0.017 (4) | 0.003 (4) | −0.008 (3) | −0.003 (4) |
B9 | 0.018 (5) | 0.019 (5) | 0.018 (4) | −0.007 (4) | −0.001 (4) | −0.002 (4) |
B10 | 0.020 (5) | 0.013 (4) | 0.022 (5) | 0.005 (4) | 0.007 (4) | 0.000 (4) |
B11 | 0.023 (5) | 0.023 (5) | 0.010 (4) | 0.006 (4) | 0.004 (4) | 0.001 (4) |
B12 | 0.021 (5) | 0.006 (4) | 0.022 (5) | 0.002 (4) | −0.006 (4) | −0.002 (3) |
O27—B1 | 1.437 (11) | O30—B11iii | 1.360 (11) |
O27—B6i | 1.416 (10) | O31—B7iv | 1.384 (10) |
O28—B2ii | 1.388 (10) | O31—B12 | 1.438 (10) |
O28—B5i | 1.445 (10) | O32—B9iii | 1.425 (15) |
O29—B3 | 1.401 (10) | O32—B10i | 1.415 (16) |
O29—B4i | 1.446 (11) | O33—B9i | 1.390 (15) |
O30—B8i | 1.375 (11) | O33—B10iii | 1.435 (15) |
B1—O27—B6i | 141.1 (7) | B7iv—O31—B12 | 139.7 (6) |
B2ii—O28—B5i | 144.0 (7) | B9iii—O32—B10i | 149.2 (11) |
B3—O29—B4i | 144.5 (7) | B9i—O33—B10iii | 151.6 (11) |
B8i—O30—B11iii | 159.9 (8) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y, z; (iii) x, y, z−1; (iv) −x+1, −y+1, −z+2. |
B2O5Sr2 | V = 248.32 (8) Å3 |
Mr = 276.9 | Z = 2 |
Triclinic, P1(αβγ)0† | F(000) = 252 |
q = -0.166667a* + 0.333333b* | Dx = 3.703 Mg m−3 |
a = 3.9001 (11) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 5.3685 (7) Å | Cell parameters from 2199 reflections |
c = 11.8671 (16) Å | θ = 4.2–27.6° |
α = 89.994 (11)° | µ = 21.55 mm−1 |
β = 92.008 (11)° | T = 583 K |
γ = 90.038 (11)° | 0.27 × 0.14 × 0.11 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, −x3, −x4. |
Xcalibur, AtlasS2, Gemini ultra diffractometer | 11221 independent reflections |
Radiation source: X-ray tube | 4809 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.062 |
Detector resolution: 5.1783 pixels mm-1 | θmax = 28.0°, θmin = 3.4° |
ω scans | h = −5→5 |
Absorption correction: analytical CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −7→7 |
Tmin = 0.037, Tmax = 0.186 | l = −15→15 |
42872 measured reflections |
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.041 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.060 | (Δ/σ)max = 0.014 |
S = 1.15 | Δρmax = 1.15 e Å−3 |
11221 reflections | Δρmin = −1.12 e Å−3 |
366 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 790 (30) |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr1 | 1.22906 (9) | 0.90884 (7) | 0.35769 (3) | 0.02280 (11) | |
Sr2 | 0.76227 (9) | 0.40663 (6) | 0.14340 (3) | 0.02036 (11) | |
O1a | 1.2515 (6) | 0.4030 (5) | 0.66439 (19) | 0.0289 (8) | |
O1b | 0.7483 (7) | 0.8992 (6) | 0.8355 (2) | 0.0308 (9) | |
O2a | 0.7471 (14) | 0.3294 (9) | 0.8807 (5) | 0.050 (2) | 0.3333 |
O2a' | 0.7177 (12) | 0.2994 (8) | 0.9445 (4) | 0.0263 (14) | 0.3333 |
O2a'' | 0.766 (3) | 0.306 (2) | 0.8874 (8) | 0.022 (2)* | 0.1667 |
O2a''' | 0.740 (3) | 0.308 (2) | 0.9229 (9) | 0.024 (2)* | 0.1667 |
O2b | 1.2759 (9) | 0.8149 (6) | 0.5728 (3) | 0.0293 (11) | 0.5 |
O2b' | 1.2372 (9) | 0.8119 (6) | 0.6238 (3) | 0.0345 (12) | 0.5 |
O3a | 0.5130 (9) | 0.5857 (7) | 0.4911 (3) | 0.0405 (13) | 0.5 |
O3b | 0.4959 (13) | −0.0735 (10) | 0.0013 (4) | 0.067 (2) | 0.3333 |
O3b' | 0.549 (3) | −0.0540 (16) | 0.0042 (9) | 0.045 (2)* | 0.1667 |
B1 | 1.3265 (10) | 0.5775 (8) | 0.5898 (3) | 0.0178 (12) | |
B2 | 0.6755 (10) | 0.0717 (8) | 0.9097 (3) | 0.0172 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.01688 (19) | 0.01957 (19) | 0.03197 (19) | 0.00114 (14) | 0.00123 (13) | 0.00408 (15) |
Sr2 | 0.01757 (19) | 0.01963 (19) | 0.02392 (17) | 0.00163 (14) | 0.00149 (13) | −0.00292 (13) |
O1a | 0.0305 (15) | 0.0308 (14) | 0.0256 (13) | −0.0048 (12) | 0.0049 (11) | 0.0011 (11) |
O1b | 0.0358 (17) | 0.0261 (15) | 0.0305 (15) | 0.0075 (13) | 0.0002 (12) | −0.0092 (12) |
O2a | 0.031 (4) | 0.019 (3) | 0.100 (5) | 0.000 (2) | −0.006 (3) | 0.008 (3) |
O2a' | 0.028 (2) | 0.016 (2) | 0.035 (3) | 0.0011 (16) | −0.0035 (19) | −0.0026 (18) |
O2b | 0.030 (2) | 0.0173 (17) | 0.041 (2) | 0.0013 (14) | 0.0022 (15) | 0.0017 (15) |
O2b' | 0.030 (2) | 0.0172 (17) | 0.057 (2) | 0.0056 (14) | 0.0075 (17) | −0.0078 (16) |
O3a | 0.055 (3) | 0.0363 (19) | 0.0315 (19) | 0.0130 (17) | 0.0214 (18) | 0.0036 (15) |
O3b | 0.067 (5) | 0.095 (5) | 0.039 (3) | −0.021 (4) | 0.027 (3) | 0.005 (3) |
B1 | 0.014 (2) | 0.021 (2) | 0.0182 (18) | 0.0031 (17) | −0.0006 (14) | −0.0029 (17) |
B2 | 0.017 (2) | 0.017 (2) | 0.0182 (17) | 0.0011 (16) | 0.0017 (14) | −0.0010 (16) |
Average | Minimum | Maximum | |
B1—O1a | 1.361 (14) | 1.354 (14) | 1.371 (14) |
B1—O2b | 1.337 (14) | 1.318 (15) | 1.362 (15) |
B1—O2b' | 1.340 (15) | 1.318 (15) | 1.363 (15) |
B1—O3ai | 1.405 (15) | 1.391 (16) | 1.427 (16) |
B1—O3aii | 1.437 (15) | 1.412 (16) | 1.450 (16) |
B2—O1biii | 1.33 (7) | 1.31 (8) | 1.35 (8) |
B2—O2a | 1.35 (7) | 1.33 (8) | 1.38 (8) |
B2—O2a' | 1.34 (7) | 1.34 (7) | 1.35 (7) |
B2—O2a'' | 1.38 (8) | 1.35 (8) | 1.40 (8) |
B2—O2a''' | 1.33 (8) | 1.32 (8) | 1.33 (8) |
B2—O3biv | 1.40 (7) | 1.35 (8) | 1.45 (8) |
B2—O3bv | 1.38 (7) | 1.37 (8) | 1.39 (8) |
B2—O3b'iv | 1.43 (8) | 1.39 (8) | 1.47 (8) |
B2—O3b'v | 1.40 (8) | 1.36 (8) | 1.44 (8) |
O1a—B1—O2b | 127.5 (10) | 124.8 (10) | 129.7 (10) |
O1a—B1—O2b' | 124.5 (10) | 123.9 (10) | 125.3 (10) |
O1a—B1—O3ai | 122.0 (10) | 120.2 (10) | 123.3 (10) |
O1a—B1—O3aii | 110.5 (9) | 109.7 (9) | 111.8 (9) |
O2b—B1—O3aii | 122.0 (10) | 120.6 (10) | 123.4 (10) |
O2b'—B1—O3ai | 113.4 (10) | 112.7 (9) | 114.4 (10) |
O1biii—B2—O2a | 124 (6) | 122 (6) | 127 (5) |
O1biii—B2—O2a' | 126 (6) | 125 (5) | 128 (6) |
O1biii—B2—O2a'' | 118 (6) | 116 (5) | 120 (6) |
O1biii—B2—O2a''' | 136 (6) | 135 (6) | 138 (6) |
O1biii—B2—O3biv | 113 (5) | 111 (5) | 114 (5) |
O1biii—B2—O3bv | 123 (5) | 121 (5) | 126 (6) |
O1biii—B2—O3b'iv | 106 (5) | 106 (5) | 107 (5) |
O1biii—B2—O3b'v | 127 (6) | 127 (6) | 128 (6) |
O2a—B2—O3bv | 112 (5) | 112 (5) | 113 (5) |
O2a'—B2—O3biv | 121 (5) | 121 (5) | 121 (5) |
O2a''—B2—O2a''' | 18.9 (14) | 18.2 (14) | 19.6 (14) |
O2a''—B2—O3b'iv | 135 (6) | 133 (6) | 137 (6) |
O2a''—B2—O3b'v | 113 (5) | 111 (5) | 114 (5) |
O2a'''—B2—O3b'iv | 116 (5) | 115 (5) | 117 (5) |
O2a'''—B2—O3b'v | 96 (5) | 95 (5) | 97 (5) |
O3b'iv—B2—O3b'v | 28.6 (16) | 27.8 (15) | 29.5 (17) |
Symmetry codes: (i) x1+1, x2, x3, x4; (ii) −x1+2, −x2+1, −x3+1, −x4; (iii) x1, x2−1, x3, x4; (iv) x1, x2, x3+1, x4; (v) −x1+1, −x2, −x3+1, −x4. |
B2O5Sr2 | Z = 2 |
Mr = 276.9 | F(000) = 252 |
Monoclinic, P21/c | Dx = 3.688 Mg m−3 |
Hall symbol: -P 2ycb | Mo Kα radiation, λ = 0.71073 Å |
a = 3.9125 Å | Cell parameters from 939 reflections |
b = 5.3699 Å | θ = 4.2–27.2° |
c = 11.8732 Å | µ = 21.61 mm−1 |
β = 91.849° | T = 668 K |
V = 249.32 Å3 | 0.22 × 0.08 × 0.01 mm |
Xcalibur, AtlasS2, Gemini ultra diffractometer | 572 independent reflections |
Radiation source: X-ray tube | 463 reflections with I > 3σ(I) |
Graphite monochromator | Rint = 0.048 |
Detector resolution: 5.1783 pixels mm-1 | θmax = 28.2°, θmin = 3.4° |
ω scans | h = −5→4 |
Absorption correction: analytical CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −7→7 |
Tmin = 0.103, Tmax = 0.773 | l = −15→15 |
2432 measured reflections |
Refinement on F | 0 constraints |
R[F2 > 2σ(F2)] = 0.030 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.036 | (Δ/σ)max = 0.004 |
S = 1.25 | Δρmax = 0.59 e Å−3 |
572 reflections | Δρmin = −0.51 e Å−3 |
56 parameters | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
0 restraints | Extinction coefficient: 50 (50) |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sr | 1.23349 (13) | 0.90193 (10) | 0.35875 (5) | 0.0300 (2) | |
O1 | 1.2538 (11) | 0.4053 (8) | 0.6668 (4) | 0.0435 (16) | |
O2 | 0.763 (7) | 0.325 (5) | 0.8816 (15) | 0.044 (6) | 0.5 |
O2' | 0.731 (6) | 0.312 (5) | 0.9255 (13) | 0.030 (5) | 0.5 |
O3 | 0.527 (5) | 0.5691 (16) | 0.4976 (13) | 0.058 (4) | 0.5 |
B | 1.3272 (17) | 0.5774 (12) | 0.5902 (6) | 0.024 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr | 0.0193 (4) | 0.0256 (4) | 0.0449 (5) | −0.0020 (2) | 0.0004 (3) | 0.0076 (3) |
O1 | 0.044 (3) | 0.040 (3) | 0.046 (3) | −0.015 (2) | 0.001 (2) | 0.014 (2) |
O2 | 0.033 (7) | 0.015 (5) | 0.084 (16) | 0.001 (4) | 0.015 (12) | 0.015 (11) |
O2' | 0.024 (8) | 0.022 (6) | 0.043 (9) | 0.000 (5) | −0.002 (7) | 0.010 (7) |
O3 | 0.090 (9) | 0.048 (8) | 0.039 (5) | −0.008 (9) | 0.044 (5) | −0.003 (8) |
B | 0.019 (3) | 0.025 (3) | 0.027 (4) | 0.003 (3) | 0.002 (3) | 0.002 (3) |
Sr—O1i | 2.532 (4) | Sr—O2v | 2.54 (3) |
Sr—O1ii | 2.623 (4) | Sr—O2'iv | 2.605 (16) |
Sr—O1iii | 2.506 (5) | Sr—O2'iii | 2.64 (2) |
Sr—O2iv | 3.110 (18) | Sr—O2'v | 2.58 (2) |
Sr—O2i | 3.104 (19) | Sr—O3vi | 2.666 (14) |
Sr—O2iii | 2.38 (3) | Sr—O3i | 3.175 (12) |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+3, −y+1, −z+1; (iii) x, −y+3/2, z−1/2; (iv) −x+2, y+1/2, −z+3/2; (v) x+1, −y+3/2, z−1/2; (vi) x+1, y, z. |