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In the context of personalized medicine, there is a growing interest in materials bearing at the same time diagnostic and therapy functions. This article reports a cheap and easily reproducible procedure to obtain materials with a high potential for these applications. Three new strontium iodide–fructose-based metal–organic frameworks with formulae [Sr(C6H12O6)2]I2, [Sr2(C6H12O6)3(H2O)3]I4·0.5H2O and [Sr(C6H12O6)(H2O)3I]I differing in stoichiometry, symmetry and crystal packing, were obtained and characterized by X-ray diffraction. Bulk quantum simulations show that both the ions and the sugar are crucial in determining the predicted nonlinear response; also, the relative arrangement of various functional groups in the unit cell plays a role in the computed optical properties. Small fragments of the three compounds were selected for in vacuo calculations, proving that the reduced dimensions of the particles have a great influence on the nonlinear optical response. Despite the similar chemical composition of the three compounds, second harmonic generation measurements and in crystal and in vacuo theoretical calculations agree that one of the compounds is a much more efficient second harmonic emitter than the other two, and is thus a suitable candidate for bio-sensor applications.
Supporting information
CCDC references: 1854903; 1854904; 1854905
Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for (1), (2); CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for (3). Cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for (1), (2); CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for (3). Data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for (1), (2); CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for (3). Program(s) used to solve structure: SHELXS (Sheldrick, 2008) for (1), (3); ShelXT (Sheldrick, 2015) for (2). For all structures, program(s) used to refine structure: SHELXL (Sheldrick, 2015); molecular graphics: Olex2 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 (Dolomanov et al., 2009).
Crystal data top
C12H24O12Sr·2(I) | F(000) = 672 |
Mr = 701.73 | Dx = 2.307 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54184 Å |
a = 7.8592 (4) Å | Cell parameters from 3544 reflections |
b = 12.9355 (5) Å | θ = 4.4–63.6° |
c = 9.9504 (3) Å | µ = 28.24 mm−1 |
β = 92.803 (4)° | T = 293 K |
V = 1010.37 (7) Å3 | Prismatic, colourless |
Z = 2 | 0.06 × 0.03 × 0.02 mm |
Data collection top
Xcalibur, Ruby, Gemini ultra diffractometer | 3344 independent reflections |
Radiation source: sealed X-ray tube, Enhance Ultra (Cu) X-ray Source | 3018 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.044 |
Detector resolution: 10.2890 pixels mm-1 | θmax = 67.2°, θmin = 4.4° |
ω scans | h = −7→8 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −15→15 |
Tmin = 0.774, Tmax = 0.881 | l = −11→11 |
8924 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.037 | w = 1/[σ2(Fo2) + (0.0479P)2 + 0.2566P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.092 | (Δ/σ)max = 0.050 |
S = 1.08 | Δρmax = 0.94 e Å−3 |
3344 reflections | Δρmin = −0.64 e Å−3 |
255 parameters | Absolute structure: Flack x determined using 1184 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). |
15 restraints | Absolute structure parameter: −0.032 (6) |
Primary atom site location: structure-invariant direct methods | |
Special details top
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 (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Sr1 | −1.13549 (14) | −0.59488 (8) | −0.33503 (10) | 0.0395 (3) | |
O1 | −0.5610 (11) | −0.5435 (8) | −0.0054 (8) | 0.049 (2) | |
O2 | −0.9190 (12) | −0.5724 (8) | −0.1241 (9) | 0.054 (2) | |
H2 | −0.888 (10) | −0.522 (4) | −0.072 (9) | 0.081* | |
O3 | −0.8097 (11) | −0.6242 (8) | −0.3616 (8) | 0.051 (2) | |
H3 | −0.765 (5) | −0.644 (12) | −0.433 (4) | 0.076* | |
O4 | −0.4598 (11) | −0.5408 (8) | −0.3567 (8) | 0.052 (2) | |
H4 | −0.3686 | −0.5138 | −0.3334 | 0.078* | |
O5 | −0.3446 (10) | −0.6217 (6) | −0.1236 (8) | 0.042 (2) | |
H5 | −0.2823 | −0.6243 | −0.0552 | 0.063* | |
O6 | −0.2152 (13) | −0.4396 (7) | −0.1761 (10) | 0.056 (2) | |
H6 | −0.1698 | −0.3826 | −0.1767 | 0.084* | |
O7 | −0.8552 (14) | −0.4647 (7) | −0.7844 (10) | 0.055 (2) | |
O8 | −1.0580 (17) | −0.5775 (7) | −0.5939 (9) | 0.068 (3) | |
H8 | −1.03 (2) | −0.622 (5) | −0.651 (4) | 0.102* | |
O9 | −1.1147 (17) | −0.4162 (7) | −0.4444 (10) | 0.070 (3) | |
H9 | −1.14 (3) | −0.360 (2) | −0.406 (8) | 0.106* | |
O10 | −0.8432 (12) | −0.2705 (7) | −0.5180 (8) | 0.054 (2) | |
H10 | −0.8799 | −0.2667 | −0.4425 | 0.081* | |
O11 | −0.8679 (11) | −0.2828 (7) | −0.7808 (7) | 0.0464 (19) | |
H11 | −0.7875 | −0.2462 | −0.8000 | 0.070* | |
C1 | −0.661 (2) | −0.6373 (12) | −0.0014 (13) | 0.056 (3) | |
H1A | −0.7251 | −0.6380 | 0.0796 | 0.067* | |
H1B | −0.5861 | −0.6969 | 0.0011 | 0.067* | |
C2 | −0.7824 (17) | −0.6441 (11) | −0.1230 (13) | 0.049 (3) | |
H2A | −0.8319 | −0.7137 | −0.1245 | 0.059* | |
C3 | −0.6841 (15) | −0.6314 (10) | −0.2519 (12) | 0.042 (3) | |
H3A | −0.6147 | −0.6933 | −0.2643 | 0.050* | |
C4 | −0.5706 (16) | −0.5392 (10) | −0.2465 (11) | 0.041 (3) | |
H4A | −0.6406 | −0.4765 | −0.2521 | 0.049* | |
C5 | −0.4568 (15) | −0.5362 (10) | −0.1156 (11) | 0.040 (3) | |
C6 | −0.3580 (18) | −0.4366 (10) | −0.0928 (14) | 0.048 (3) | |
H6A | −0.4296 | −0.3776 | −0.1163 | 0.058* | |
H6B | −0.3197 | −0.4305 | 0.0010 | 0.058* | |
C7 | −1.0313 (16) | −0.4780 (9) | −0.7987 (11) | 0.039 (3) | |
H7A | −1.0557 | −0.5396 | −0.8517 | 0.047* | |
H7B | −1.0807 | −0.4195 | −0.8474 | 0.047* | |
C8 | −1.113 (2) | −0.4877 (10) | −0.6680 (13) | 0.055 (4) | |
H8A | −1.2369 | −0.4898 | −0.6837 | 0.066* | |
C9 | −1.064 (2) | −0.3951 (11) | −0.5778 (13) | 0.052 (3) | |
H9A | −1.1270 | −0.3343 | −0.6120 | 0.062* | |
C10 | −0.878 (2) | −0.3711 (9) | −0.5725 (12) | 0.053 (4) | |
H10A | −0.8181 | −0.4227 | −0.5158 | 0.063* | |
C11 | −0.8055 (15) | −0.3734 (10) | −0.7137 (12) | 0.045 (3) | |
O12B | −0.552 (3) | −0.4694 (18) | −0.623 (2) | 0.080 (5)* | 0.589 (19) |
H12B | −0.6327 | −0.4994 | −0.5915 | 0.120* | 0.589 (19) |
C12B | −0.615 (3) | −0.378 (8) | −0.705 (9) | 0.078 (7)* | 0.589 (19) |
H12A | −0.5704 | −0.3152 | −0.6648 | 0.094* | 0.589 (19) |
H12C | −0.5740 | −0.3837 | −0.7951 | 0.094* | 0.589 (19) |
O12A | −0.538 (4) | −0.370 (3) | −0.821 (3) | 0.080 (5)* | 0.411 (19) |
H12D | −0.6110 | −0.3512 | −0.8779 | 0.120* | 0.411 (19) |
C12A | −0.615 (4) | −0.382 (12) | −0.691 (13) | 0.078 (7)* | 0.411 (19) |
H12E | −0.5738 | −0.3284 | −0.6295 | 0.094* | 0.411 (19) |
H12F | −0.5853 | −0.4486 | −0.6526 | 0.094* | 0.411 (19) |
I1 | −0.85919 (12) | −0.27773 (6) | −1.13263 (8) | 0.0541 (3) | |
I2 | −0.59121 (13) | −0.72785 (9) | −0.62268 (9) | 0.0641 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sr1 | 0.0416 (6) | 0.0382 (5) | 0.0392 (5) | 0.0028 (5) | 0.0080 (4) | 0.0036 (5) |
O1 | 0.053 (6) | 0.059 (5) | 0.034 (4) | −0.004 (5) | 0.008 (4) | −0.010 (4) |
O2 | 0.051 (6) | 0.067 (7) | 0.045 (5) | 0.003 (5) | 0.009 (4) | −0.005 (4) |
O3 | 0.040 (5) | 0.074 (7) | 0.039 (4) | −0.002 (4) | 0.002 (4) | −0.013 (4) |
O4 | 0.043 (5) | 0.074 (6) | 0.039 (4) | −0.012 (5) | 0.002 (4) | 0.003 (4) |
O5 | 0.043 (5) | 0.043 (5) | 0.041 (4) | 0.009 (3) | −0.002 (3) | −0.001 (3) |
O6 | 0.060 (6) | 0.048 (5) | 0.062 (5) | −0.008 (4) | 0.019 (5) | −0.003 (4) |
O7 | 0.070 (7) | 0.045 (5) | 0.050 (5) | 0.004 (5) | 0.007 (5) | −0.011 (4) |
O8 | 0.128 (10) | 0.036 (5) | 0.041 (4) | 0.002 (5) | 0.009 (5) | 0.001 (4) |
O9 | 0.124 (10) | 0.042 (5) | 0.048 (5) | 0.002 (6) | 0.034 (6) | 0.004 (4) |
O10 | 0.076 (6) | 0.045 (5) | 0.040 (4) | 0.007 (5) | 0.000 (4) | −0.008 (4) |
O11 | 0.064 (6) | 0.041 (4) | 0.036 (4) | −0.011 (5) | 0.017 (3) | −0.001 (4) |
C1 | 0.064 (9) | 0.064 (9) | 0.039 (7) | 0.001 (7) | 0.009 (6) | 0.005 (6) |
C2 | 0.047 (8) | 0.049 (7) | 0.051 (7) | 0.002 (6) | 0.009 (6) | 0.004 (6) |
C3 | 0.032 (6) | 0.047 (7) | 0.046 (6) | 0.009 (5) | 0.002 (5) | −0.007 (5) |
C4 | 0.039 (7) | 0.045 (7) | 0.038 (6) | 0.007 (6) | 0.000 (5) | 0.005 (5) |
C5 | 0.040 (7) | 0.046 (7) | 0.035 (6) | 0.014 (6) | 0.005 (5) | −0.001 (5) |
C6 | 0.050 (8) | 0.044 (7) | 0.051 (7) | 0.002 (6) | 0.007 (6) | −0.004 (6) |
C7 | 0.052 (8) | 0.035 (6) | 0.031 (5) | −0.007 (5) | −0.001 (5) | 0.004 (5) |
C8 | 0.082 (11) | 0.045 (7) | 0.039 (6) | −0.010 (7) | 0.005 (6) | 0.003 (6) |
C9 | 0.073 (10) | 0.045 (7) | 0.040 (6) | 0.005 (7) | 0.019 (6) | 0.008 (6) |
C10 | 0.095 (12) | 0.033 (7) | 0.029 (6) | 0.020 (7) | −0.003 (6) | 0.006 (5) |
C11 | 0.044 (8) | 0.049 (8) | 0.042 (6) | 0.003 (6) | 0.006 (5) | −0.005 (5) |
I1 | 0.0655 (6) | 0.0534 (5) | 0.0433 (4) | −0.0060 (4) | 0.0009 (3) | −0.0034 (4) |
I2 | 0.0695 (6) | 0.0771 (6) | 0.0462 (5) | −0.0039 (5) | 0.0074 (4) | −0.0090 (4) |
Geometric parameters (Å, º) top
Sr1—O2 | 2.653 (9) | O11—H11 | 0.8200 |
Sr1—O3 | 2.614 (9) | O11—C11 | 1.424 (16) |
Sr1—O4i | 2.642 (9) | C1—H1A | 0.9700 |
Sr1—O5i | 2.754 (8) | C1—H1B | 0.9700 |
Sr1—O6i | 2.650 (9) | C1—C2 | 1.51 (2) |
Sr1—O8 | 2.685 (9) | C2—H2A | 0.9800 |
Sr1—O9 | 2.563 (9) | C2—C3 | 1.538 (17) |
Sr1—O10ii | 2.703 (9) | C3—H3A | 0.9800 |
Sr1—O11ii | 2.690 (9) | C3—C4 | 1.489 (19) |
O1—C1 | 1.448 (18) | C4—H4A | 0.9800 |
O1—C5 | 1.404 (14) | C4—C5 | 1.544 (16) |
O2—H2 | 0.854 (14) | C5—C6 | 1.516 (19) |
O2—C2 | 1.419 (17) | C6—H6A | 0.9700 |
O3—H3 | 0.850 (13) | C6—H6B | 0.9700 |
O3—C3 | 1.438 (15) | C7—H7A | 0.9700 |
O4—Sr1iii | 2.642 (9) | C7—H7B | 0.9700 |
O4—H4 | 0.8200 | C7—C8 | 1.483 (17) |
O4—C4 | 1.433 (15) | C8—H8A | 0.9800 |
O5—Sr1iii | 2.754 (8) | C8—C9 | 1.53 (2) |
O5—H5 | 0.8200 | C9—H9A | 0.9800 |
O5—C5 | 1.419 (14) | C9—C10 | 1.50 (2) |
O6—Sr1iii | 2.650 (9) | C10—H10A | 0.9800 |
O6—H6 | 0.8200 | C10—C11 | 1.543 (17) |
O6—C6 | 1.428 (17) | C11—C12B | 1.49 (2) |
O7—C7 | 1.395 (17) | C11—C12A | 1.50 (3) |
O7—C11 | 1.419 (16) | O12B—H12B | 0.8200 |
O8—H8 | 0.857 (13) | O12B—C12B | 1.50 (8) |
O8—C8 | 1.431 (17) | C12B—H12A | 0.9700 |
O9—H9 | 0.852 (13) | C12B—H12C | 0.9700 |
O9—C9 | 1.430 (15) | O12A—H12D | 0.8200 |
O10—Sr1iv | 2.703 (9) | O12A—C12A | 1.46 (12) |
O10—H10 | 0.8200 | C12A—H12E | 0.9700 |
O10—C10 | 1.431 (16) | C12A—H12F | 0.9700 |
O11—Sr1iv | 2.690 (9) | | |
| | | |
O2—Sr1—O5i | 78.1 (3) | C1—C2—H2A | 107.5 |
O2—Sr1—O8 | 125.7 (4) | C1—C2—C3 | 109.9 (11) |
O2—Sr1—O10ii | 122.7 (3) | C3—C2—H2A | 107.5 |
O2—Sr1—O11ii | 76.6 (3) | O3—C3—C2 | 106.6 (9) |
O3—Sr1—O2 | 60.1 (3) | O3—C3—H3A | 108.9 |
O3—Sr1—O4i | 167.4 (3) | O3—C3—C4 | 111.3 (10) |
O3—Sr1—O5i | 133.1 (3) | C2—C3—H3A | 108.9 |
O3—Sr1—O6i | 115.6 (3) | C4—C3—C2 | 112.3 (10) |
O3—Sr1—O8 | 69.3 (3) | C4—C3—H3A | 108.9 |
O3—Sr1—O10ii | 81.9 (3) | O4—C4—C3 | 110.3 (10) |
O3—Sr1—O11ii | 85.6 (3) | O4—C4—H4A | 109.1 |
O4i—Sr1—O2 | 127.9 (3) | O4—C4—C5 | 107.3 (9) |
O4i—Sr1—O5i | 59.1 (3) | C3—C4—H4A | 109.1 |
O4i—Sr1—O6i | 66.0 (3) | C3—C4—C5 | 111.8 (10) |
O4i—Sr1—O8 | 99.4 (3) | C5—C4—H4A | 109.1 |
O4i—Sr1—O10ii | 98.3 (3) | O1—C5—O5 | 112.3 (10) |
O4i—Sr1—O11ii | 105.3 (3) | O1—C5—C4 | 108.7 (9) |
O6i—Sr1—O2 | 66.8 (3) | O1—C5—C6 | 104.8 (10) |
O6i—Sr1—O5i | 58.2 (3) | O5—C5—C4 | 105.6 (9) |
O6i—Sr1—O8 | 125.5 (3) | O5—C5—C6 | 110.9 (10) |
O6i—Sr1—O10ii | 161.7 (3) | C6—C5—C4 | 114.8 (10) |
O6i—Sr1—O11ii | 115.3 (3) | O6—C6—C5 | 107.5 (10) |
O8—Sr1—O5i | 156.2 (3) | O6—C6—H6A | 110.2 |
O8—Sr1—O10ii | 64.0 (3) | O6—C6—H6B | 110.2 |
O8—Sr1—O11ii | 119.2 (3) | C5—C6—H6A | 110.2 |
O9—Sr1—O2 | 100.7 (4) | C5—C6—H6B | 110.2 |
O9—Sr1—O3 | 90.3 (4) | H6A—C6—H6B | 108.5 |
O9—Sr1—O4i | 78.9 (4) | O7—C7—H7A | 109.0 |
O9—Sr1—O5i | 119.4 (3) | O7—C7—H7B | 109.0 |
O9—Sr1—O6i | 65.9 (3) | O7—C7—C8 | 113.0 (10) |
O9—Sr1—O8 | 59.7 (3) | H7A—C7—H7B | 107.8 |
O9—Sr1—O10ii | 122.1 (3) | C8—C7—H7A | 109.0 |
O9—Sr1—O11ii | 175.8 (4) | C8—C7—H7B | 109.0 |
O10ii—Sr1—O5i | 106.5 (3) | O8—C8—C7 | 112.9 (12) |
O11ii—Sr1—O5i | 63.4 (2) | O8—C8—H8A | 109.4 |
O11ii—Sr1—O10ii | 58.1 (2) | O8—C8—C9 | 105.8 (11) |
C5—O1—C1 | 114.7 (10) | C7—C8—H8A | 109.4 |
Sr1—O2—H2 | 135 (3) | C7—C8—C9 | 110.0 (11) |
C2—O2—Sr1 | 113.0 (7) | C9—C8—H8A | 109.4 |
C2—O2—H2 | 107 (3) | O9—C9—C8 | 108.8 (11) |
Sr1—O3—H3 | 125 (3) | O9—C9—H9A | 108.6 |
C3—O3—Sr1 | 124.9 (6) | O9—C9—C10 | 108.7 (12) |
C3—O3—H3 | 108 (2) | C8—C9—H9A | 108.6 |
Sr1iii—O4—H4 | 42.6 | C10—C9—C8 | 113.4 (12) |
C4—O4—Sr1iii | 124.1 (7) | C10—C9—H9A | 108.6 |
C4—O4—H4 | 109.5 | O10—C10—C9 | 111.8 (11) |
Sr1iii—O5—H5 | 106.5 | O10—C10—H10A | 108.8 |
C5—O5—Sr1iii | 109.9 (6) | O10—C10—C11 | 106.8 (11) |
C5—O5—H5 | 109.5 | C9—C10—H10A | 108.8 |
Sr1iii—O6—H6 | 124.2 | C9—C10—C11 | 111.7 (11) |
C6—O6—Sr1iii | 125.7 (8) | C11—C10—H10A | 108.8 |
C6—O6—H6 | 109.5 | O7—C11—O11 | 111.9 (10) |
C7—O7—C11 | 113.6 (10) | O7—C11—C10 | 111.2 (11) |
Sr1—O8—H8 | 132 (3) | O7—C11—C12B | 104 (4) |
C8—O8—Sr1 | 119.0 (8) | O7—C11—C12A | 105 (6) |
C8—O8—H8 | 108 (3) | O11—C11—C10 | 106.0 (9) |
Sr1—O9—H9 | 124 (2) | O11—C11—C12B | 113 (4) |
C9—O9—Sr1 | 126.3 (8) | O11—C11—C12A | 117 (5) |
C9—O9—H9 | 110 (2) | C12B—C11—C10 | 111 (4) |
Sr1iv—O10—H10 | 115.4 | C12A—C11—C10 | 106 (5) |
C10—O10—Sr1iv | 123.6 (6) | C12B—O12B—H12B | 109.5 |
C10—O10—H10 | 109.5 | C11—C12B—O12B | 112 (5) |
Sr1iv—O11—H11 | 65.5 | C11—C12B—H12A | 109.2 |
C11—O11—Sr1iv | 123.2 (6) | C11—C12B—H12C | 109.3 |
C11—O11—H11 | 109.5 | O12B—C12B—H12A | 109.2 |
O1—C1—H1A | 109.5 | O12B—C12B—H12C | 109.3 |
O1—C1—H1B | 109.5 | H12A—C12B—H12C | 107.9 |
O1—C1—C2 | 110.5 (11) | C12A—O12A—H12D | 109.5 |
H1A—C1—H1B | 108.1 | C11—C12A—H12E | 110.1 |
C2—C1—H1A | 109.5 | C11—C12A—H12F | 110.0 |
C2—C1—H1B | 109.5 | O12A—C12A—C11 | 108 (6) |
O2—C2—C1 | 114.6 (12) | O12A—C12A—H12E | 110.1 |
O2—C2—H2A | 107.5 | O12A—C12A—H12F | 110.0 |
O2—C2—C3 | 109.5 (10) | H12E—C12A—H12F | 108.4 |
Symmetry codes: (i) x−1, y, z; (ii) −x−2, y−1/2, −z−1; (iii) x+1, y, z; (iv) −x−2, y+1/2, −z−1. |
Crystal data top
8(I)·2(C18H42O21Sr2)·(H2O) | Dx = 2.225 Mg m−3 |
Mr = 2572.73 | Cu Kα radiation, λ = 1.54184 Å |
Orthorhombic, P212121 | Cell parameters from 12344 reflections |
a = 12.3717 (2) Å | θ = 3.6–62.3° |
b = 17.4352 (3) Å | µ = 29.80 mm−1 |
c = 17.6607 (3) Å | T = 293 K |
V = 3809.46 (11) Å3 | Prismatic, colourless |
Z = 2 | 0.12 × 0.04 × 0.02 mm |
F(000) = 2420 | |
Data collection top
Xcalibur, Ruby, Gemini ultra diffractometer | 5862 independent reflections |
Radiation source: sealed X-ray tube, Enhance Ultra (Cu) X-ray Source | 5441 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.047 |
Detector resolution: 10.2890 pixels mm-1 | θmax = 62.4°, θmin = 3.6° |
ω scans | h = −13→14 |
Absorption correction: analytical CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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 = −13→18 |
Tmin = 0.204, Tmax = 0.575 | l = −19→20 |
20551 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.032 | w = 1/[σ2(Fo2) + (0.0463P)2 + 1.7828P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.083 | (Δ/σ)max = 0.001 |
S = 1.03 | Δρmax = 1.32 e Å−3 |
5862 reflections | Δρmin = −0.57 e Å−3 |
413 parameters | Absolute structure: Flack x determined using 2174 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). |
17 restraints | Absolute structure parameter: −0.024 (3) |
Primary atom site location: dual | |
Special details top
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 (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I1 | 0.40790 (6) | −0.04627 (4) | 0.31584 (4) | 0.04210 (19) | |
I2 | 0.94896 (6) | 0.78188 (4) | 0.15653 (4) | 0.0428 (2) | |
I3 | 1.17951 (7) | 0.79461 (5) | 0.39193 (4) | 0.0496 (2) | |
I4 | 1.40026 (8) | 0.48348 (5) | 0.46854 (5) | 0.0603 (2) | |
Sr1 | 0.60839 (7) | 0.20750 (5) | 0.34982 (5) | 0.0308 (2) | |
Sr2 | 0.89145 (8) | 0.57723 (5) | 0.35773 (6) | 0.0342 (2) | |
O1 | 0.3685 (6) | 0.2742 (4) | 0.0948 (4) | 0.044 (2) | |
O2 | 0.5442 (6) | 0.2616 (4) | 0.2136 (4) | 0.0410 (18) | |
H2 | 0.5614 | 0.3006 | 0.1906 | 0.062* | |
O3 | 0.4582 (6) | 0.1405 (4) | 0.2745 (4) | 0.0414 (19) | |
H3 | 0.4429 | 0.0960 | 0.2850 | 0.062* | |
O4 | 0.2382 (6) | 0.1527 (4) | 0.2344 (4) | 0.0370 (18) | |
H4 | 0.2420 | 0.1541 | 0.2807 | 0.056* | |
O5 | 0.2700 (6) | 0.1618 (4) | 0.0811 (4) | 0.0350 (17) | |
H5 | 0.3132 | 0.1617 | 0.0459 | 0.052* | |
O6 | 0.0948 (7) | 0.2300 (5) | 0.1334 (5) | 0.057 (2) | |
H6 | 0.0396 | 0.2558 | 0.1370 | 0.085* | |
O7 | 0.7667 (6) | 0.3525 (4) | 0.5510 (4) | 0.0367 (18) | |
O8 | 0.8360 (6) | 0.5029 (4) | 0.4869 (4) | 0.0406 (18) | |
H8 | 0.8587 | 0.5069 | 0.5303 | 0.061* | |
O9 | 0.7392 (6) | 0.4779 (4) | 0.3539 (4) | 0.0391 (17) | |
H9 | 0.7023 | 0.4668 | 0.3169 | 0.059* | |
O10 | 0.7522 (5) | 0.3161 (4) | 0.3477 (4) | 0.0342 (16) | |
H10 | 0.8044 | 0.3203 | 0.3193 | 0.051* | |
O11 | 0.6326 (5) | 0.2909 (4) | 0.4793 (4) | 0.0343 (16) | |
H11 | 0.6066 | 0.2865 | 0.5218 | 0.051* | |
O12 | 0.7725 (7) | 0.1796 (4) | 0.4429 (5) | 0.049 (2) | |
H12 | 0.8113 | 0.1416 | 0.4453 | 0.074* | |
O13 | 1.1655 (6) | 0.4466 (4) | 0.2148 (4) | 0.0401 (18) | |
O14 | 1.3308 (6) | 0.5591 (4) | 0.1688 (4) | 0.0433 (19) | |
H14 | 1.3245 | 0.5208 | 0.1423 | 0.065* | |
O15 | 1.2491 (6) | 0.6699 (4) | 0.2522 (5) | 0.044 (2) | |
H15 | 1.2159 | 0.6998 | 0.2795 | 0.066* | |
O16 | 1.0282 (6) | 0.6239 (4) | 0.2615 (5) | 0.042 (2) | |
H16 | 1.0236 | 0.6642 | 0.2378 | 0.063* | |
O17 | 1.0586 (6) | 0.4820 (4) | 0.3177 (4) | 0.0377 (17) | |
H17 | 1.0849 | 0.4412 | 0.3315 | 0.057* | |
O18 | 0.8870 (6) | 0.4969 (5) | 0.2240 (4) | 0.055 (2) | |
H18 | 0.8350 | 0.4746 | 0.2054 | 0.083* | |
O1W | 0.5025 (7) | 0.1301 (5) | 0.4486 (5) | 0.059 (2) | |
H1WA | 0.5392 | 0.0934 | 0.4673 | 0.089* | |
H1WB | 0.4458 | 0.1098 | 0.4301 | 0.089* | |
O2W | 0.4719 (7) | 0.3231 (5) | 0.3509 (5) | 0.056 (2) | |
H2WA | 0.4366 | 0.3385 | 0.3893 | 0.083* | |
H2WB | 0.4561 | 0.3509 | 0.3129 | 0.083* | |
O3W | 1.0347 (8) | 0.6143 (5) | 0.4528 (6) | 0.067 (3) | |
H3WA | 1.0776 | 0.5837 | 0.4753 | 0.101* | |
H3WB | 1.0492 | 0.6593 | 0.4683 | 0.101* | |
C1 | 0.4690 (10) | 0.2377 (7) | 0.0866 (7) | 0.046 (3) | |
H1A | 0.5212 | 0.2744 | 0.0675 | 0.055* | |
H1B | 0.4623 | 0.1969 | 0.0495 | 0.055* | |
C2 | 0.5108 (8) | 0.2040 (6) | 0.1608 (6) | 0.035 (2) | |
H2A | 0.5725 | 0.1706 | 0.1498 | 0.043* | |
C3 | 0.4236 (8) | 0.1568 (6) | 0.2003 (6) | 0.031 (2) | |
H3A | 0.4130 | 0.1086 | 0.1727 | 0.037* | |
C4 | 0.3165 (8) | 0.2006 (6) | 0.2034 (6) | 0.033 (2) | |
H4A | 0.3253 | 0.2454 | 0.2365 | 0.040* | |
C5 | 0.2832 (9) | 0.2286 (6) | 0.1236 (7) | 0.040 (3) | |
C6 | 0.1827 (9) | 0.2781 (7) | 0.1205 (8) | 0.052 (3) | |
H6A | 0.1860 | 0.3178 | 0.1589 | 0.063* | |
H6B | 0.1765 | 0.3024 | 0.0713 | 0.063* | |
C7 | 0.7053 (10) | 0.4235 (7) | 0.5547 (6) | 0.045 (3) | |
H7A | 0.7245 | 0.4507 | 0.6007 | 0.054* | |
H7B | 0.6289 | 0.4113 | 0.5573 | 0.054* | |
C8 | 0.7246 (9) | 0.4747 (6) | 0.4886 (6) | 0.035 (3) | |
H8A | 0.6746 | 0.5183 | 0.4906 | 0.042* | |
C9 | 0.7085 (8) | 0.4318 (6) | 0.4158 (6) | 0.030 (2) | |
H9A | 0.6316 | 0.4193 | 0.4108 | 0.036* | |
C10 | 0.7720 (8) | 0.3580 (6) | 0.4154 (6) | 0.030 (2) | |
H10A | 0.8492 | 0.3706 | 0.4175 | 0.036* | |
C11 | 0.7437 (8) | 0.3075 (6) | 0.4853 (6) | 0.031 (2) | |
C12 | 0.8095 (10) | 0.2360 (6) | 0.4963 (7) | 0.040 (3) | |
H12A | 0.8854 | 0.2469 | 0.4880 | 0.048* | |
H12B | 0.8007 | 0.2171 | 0.5475 | 0.048* | |
C13 | 1.2668 (9) | 0.4584 (6) | 0.2527 (7) | 0.040 (3) | |
H13A | 1.3204 | 0.4237 | 0.2319 | 0.048* | |
H13B | 1.2586 | 0.4467 | 0.3061 | 0.048* | |
C14 | 1.3063 (8) | 0.5406 (6) | 0.2440 (6) | 0.032 (2) | |
H14A | 1.3706 | 0.5483 | 0.2755 | 0.038* | |
C15 | 1.2183 (8) | 0.5942 (6) | 0.2696 (6) | 0.032 (2) | |
H15A | 1.2082 | 0.5892 | 0.3244 | 0.038* | |
C16 | 1.1127 (8) | 0.5774 (6) | 0.2296 (6) | 0.033 (2) | |
H16A | 1.1200 | 0.5889 | 0.1755 | 0.039* | |
C17 | 1.0800 (8) | 0.4931 (6) | 0.2400 (6) | 0.030 (2) | |
C18 | 0.9850 (10) | 0.4673 (7) | 0.1915 (7) | 0.049 (3) | |
H18A | 0.9935 | 0.4863 | 0.1403 | 0.059* | |
H18B | 0.9822 | 0.4118 | 0.1898 | 0.059* | |
O4W | 1.1648 (15) | 0.5560 (10) | 0.5611 (10) | 0.059 (5)* | 0.5 |
H4WA | 1.2217 | 0.5463 | 0.5359 | 0.088* | 0.5 |
H4WB | 1.1754 | 0.5954 | 0.5885 | 0.088* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I1 | 0.0459 (4) | 0.0289 (4) | 0.0515 (4) | −0.0030 (3) | 0.0009 (3) | −0.0008 (3) |
I2 | 0.0523 (4) | 0.0352 (4) | 0.0410 (4) | −0.0012 (3) | 0.0004 (3) | −0.0020 (3) |
I3 | 0.0425 (4) | 0.0585 (5) | 0.0479 (5) | −0.0086 (4) | 0.0054 (3) | −0.0139 (4) |
I4 | 0.0557 (5) | 0.0606 (6) | 0.0647 (5) | 0.0006 (4) | 0.0040 (4) | −0.0061 (4) |
Sr1 | 0.0256 (4) | 0.0294 (5) | 0.0375 (5) | −0.0015 (4) | 0.0001 (4) | −0.0022 (4) |
Sr2 | 0.0265 (5) | 0.0322 (5) | 0.0437 (6) | −0.0017 (4) | 0.0033 (4) | 0.0045 (4) |
O1 | 0.044 (5) | 0.037 (5) | 0.052 (5) | −0.008 (4) | −0.005 (4) | 0.013 (4) |
O2 | 0.044 (4) | 0.036 (4) | 0.043 (4) | −0.017 (4) | −0.010 (4) | 0.007 (3) |
O3 | 0.045 (5) | 0.036 (4) | 0.043 (5) | −0.009 (4) | −0.009 (4) | 0.010 (3) |
O4 | 0.035 (4) | 0.043 (5) | 0.033 (4) | −0.007 (3) | 0.001 (3) | 0.002 (3) |
O5 | 0.034 (4) | 0.027 (4) | 0.044 (4) | 0.000 (3) | 0.003 (3) | 0.000 (3) |
O6 | 0.037 (4) | 0.045 (5) | 0.089 (7) | 0.007 (4) | −0.002 (5) | −0.003 (4) |
O7 | 0.045 (5) | 0.032 (4) | 0.033 (4) | −0.003 (3) | −0.006 (3) | −0.001 (3) |
O8 | 0.040 (4) | 0.040 (5) | 0.042 (4) | −0.018 (4) | −0.001 (3) | −0.001 (3) |
O9 | 0.044 (4) | 0.037 (4) | 0.037 (4) | −0.008 (3) | −0.005 (3) | 0.002 (3) |
O10 | 0.029 (4) | 0.035 (4) | 0.038 (4) | −0.006 (3) | 0.006 (3) | −0.004 (3) |
O11 | 0.028 (4) | 0.040 (4) | 0.035 (4) | −0.003 (3) | 0.002 (3) | 0.000 (3) |
O12 | 0.055 (5) | 0.026 (4) | 0.067 (6) | 0.008 (4) | −0.017 (4) | −0.005 (4) |
O13 | 0.040 (4) | 0.030 (4) | 0.050 (5) | 0.001 (3) | 0.001 (4) | −0.001 (3) |
O14 | 0.046 (5) | 0.035 (4) | 0.049 (5) | −0.007 (3) | 0.013 (4) | −0.007 (3) |
O15 | 0.040 (4) | 0.039 (5) | 0.054 (5) | −0.006 (4) | 0.019 (4) | −0.008 (4) |
O16 | 0.025 (4) | 0.031 (4) | 0.071 (6) | 0.003 (3) | 0.011 (4) | 0.015 (4) |
O17 | 0.041 (4) | 0.026 (4) | 0.045 (4) | −0.001 (3) | 0.003 (3) | 0.007 (3) |
O18 | 0.026 (4) | 0.084 (7) | 0.056 (5) | −0.008 (4) | −0.001 (4) | −0.007 (5) |
O1W | 0.048 (5) | 0.067 (6) | 0.062 (6) | −0.013 (5) | 0.016 (4) | −0.003 (5) |
O2W | 0.046 (5) | 0.060 (5) | 0.061 (6) | 0.014 (4) | −0.002 (5) | −0.007 (5) |
O3W | 0.068 (7) | 0.054 (6) | 0.079 (7) | 0.000 (5) | −0.028 (5) | −0.004 (5) |
C1 | 0.043 (7) | 0.050 (7) | 0.046 (7) | −0.016 (6) | 0.002 (5) | 0.006 (6) |
C2 | 0.030 (5) | 0.026 (6) | 0.050 (7) | −0.004 (4) | −0.004 (5) | −0.001 (5) |
C3 | 0.031 (6) | 0.029 (6) | 0.034 (6) | 0.001 (4) | −0.002 (4) | −0.002 (4) |
C4 | 0.033 (6) | 0.026 (6) | 0.040 (6) | −0.005 (4) | −0.006 (5) | 0.001 (4) |
C5 | 0.043 (7) | 0.026 (6) | 0.050 (7) | −0.003 (5) | −0.005 (5) | −0.003 (5) |
C6 | 0.029 (6) | 0.050 (8) | 0.077 (9) | 0.013 (6) | −0.007 (6) | 0.011 (7) |
C7 | 0.043 (7) | 0.055 (8) | 0.036 (7) | −0.006 (6) | 0.002 (5) | −0.009 (5) |
C8 | 0.033 (6) | 0.024 (6) | 0.048 (7) | −0.001 (5) | 0.008 (5) | −0.006 (5) |
C9 | 0.023 (5) | 0.034 (6) | 0.033 (6) | −0.005 (4) | −0.002 (4) | 0.003 (4) |
C10 | 0.024 (5) | 0.031 (6) | 0.035 (6) | −0.005 (4) | 0.000 (4) | −0.005 (5) |
C11 | 0.029 (5) | 0.030 (6) | 0.032 (6) | −0.014 (4) | −0.002 (4) | −0.002 (4) |
C12 | 0.038 (6) | 0.038 (7) | 0.045 (7) | −0.002 (5) | −0.020 (5) | 0.005 (5) |
C13 | 0.034 (6) | 0.033 (7) | 0.053 (7) | 0.007 (5) | −0.004 (5) | −0.002 (5) |
C14 | 0.024 (5) | 0.030 (6) | 0.043 (6) | 0.001 (4) | 0.001 (4) | 0.004 (5) |
C15 | 0.035 (6) | 0.029 (6) | 0.032 (6) | −0.005 (5) | 0.006 (5) | 0.002 (4) |
C16 | 0.022 (5) | 0.034 (6) | 0.042 (6) | −0.003 (4) | 0.012 (5) | 0.005 (5) |
C17 | 0.027 (5) | 0.028 (6) | 0.037 (6) | 0.000 (4) | 0.002 (4) | 0.003 (4) |
C18 | 0.047 (7) | 0.051 (8) | 0.049 (7) | −0.010 (6) | 0.003 (6) | −0.007 (6) |
Geometric parameters (Å, º) top
Sr1—O2 | 2.703 (7) | O15—H15 | 0.8200 |
Sr1—O3 | 2.567 (7) | O15—C15 | 1.408 (13) |
Sr1—O10 | 2.599 (6) | O16—H16 | 0.8200 |
Sr1—O11 | 2.726 (7) | O16—C16 | 1.437 (12) |
Sr1—O12 | 2.657 (8) | O17—H17 | 0.8200 |
Sr1—O14i | 2.714 (7) | O17—C17 | 1.412 (12) |
Sr1—O15i | 2.605 (7) | O18—H18 | 0.8200 |
Sr1—O1W | 2.565 (8) | O18—C18 | 1.437 (14) |
Sr1—O2W | 2.630 (8) | O1W—H1WA | 0.8508 |
Sr1—C11 | 3.401 (10) | O1W—H1WB | 0.8506 |
Sr2—O4ii | 2.636 (7) | O2W—H2WA | 0.8501 |
Sr2—O5ii | 2.707 (7) | O2W—H2WB | 0.8498 |
Sr2—O6ii | 2.674 (8) | O3W—H3WA | 0.8507 |
Sr2—O8 | 2.712 (7) | O3W—H3WB | 0.8508 |
Sr2—O9 | 2.560 (7) | C1—H1A | 0.9700 |
Sr2—O16 | 2.532 (7) | C1—H1B | 0.9700 |
Sr2—O17 | 2.745 (7) | C1—C2 | 1.527 (16) |
Sr2—O18 | 2.747 (8) | C2—H2A | 0.9800 |
Sr2—O3W | 2.525 (9) | C2—C3 | 1.525 (14) |
O1—C1 | 1.404 (14) | C3—H3A | 0.9800 |
O1—C5 | 1.416 (14) | C3—C4 | 1.531 (14) |
O2—H2 | 0.8200 | C4—H4A | 0.9800 |
O2—C2 | 1.433 (12) | C4—C5 | 1.547 (15) |
O3—H3 | 0.8200 | C5—C6 | 1.514 (15) |
O3—C3 | 1.408 (12) | C6—H6A | 0.9700 |
O4—Sr2iii | 2.636 (7) | C6—H6B | 0.9700 |
O4—H4 | 0.8200 | C7—H7A | 0.9700 |
O4—C4 | 1.392 (12) | C7—H7B | 0.9700 |
O5—Sr2iii | 2.707 (7) | C7—C8 | 1.489 (16) |
O5—H5 | 0.8200 | C8—H8A | 0.9800 |
O5—C5 | 1.394 (13) | C8—C9 | 1.500 (14) |
O6—Sr2iii | 2.674 (8) | C9—H9A | 0.9800 |
O6—H6 | 0.8200 | C9—C10 | 1.508 (14) |
O6—C6 | 1.392 (15) | C10—H10A | 0.9800 |
O7—C7 | 1.453 (14) | C10—C11 | 1.555 (14) |
O7—C11 | 1.430 (12) | C11—C12 | 1.501 (15) |
O8—H8 | 0.8200 | C12—H12A | 0.9700 |
O8—C8 | 1.463 (13) | C12—H12B | 0.9700 |
O9—H9 | 0.8200 | C13—H13A | 0.9700 |
O9—C9 | 1.409 (12) | C13—H13B | 0.9700 |
O10—H10 | 0.8200 | C13—C14 | 1.522 (15) |
O10—C10 | 1.422 (12) | C14—H14A | 0.9800 |
O11—H11 | 0.8200 | C14—C15 | 1.504 (14) |
O11—C11 | 1.410 (12) | C15—H15A | 0.9800 |
O12—H12 | 0.8200 | C15—C16 | 1.514 (15) |
O12—C12 | 1.438 (13) | C16—H16A | 0.9800 |
O13—C13 | 1.437 (13) | C16—C17 | 1.536 (14) |
O13—C17 | 1.404 (12) | C17—C18 | 1.522 (15) |
O14—Sr1iv | 2.714 (7) | C18—H18A | 0.9700 |
O14—H14 | 0.8200 | C18—H18B | 0.9700 |
O14—C14 | 1.399 (13) | O4W—H4WA | 0.8500 |
O15—Sr1iv | 2.605 (7) | O4W—H4WB | 0.8502 |
| | | |
O2—Sr1—O11 | 126.3 (2) | Sr2—O18—H18 | 126.9 |
O2—Sr1—O14i | 107.8 (2) | C18—O18—Sr2 | 120.6 (6) |
O2—Sr1—C11 | 126.3 (2) | C18—O18—H18 | 109.5 |
O3—Sr1—O2 | 59.0 (2) | Sr1—O1W—H1WA | 112.8 |
O3—Sr1—O10 | 145.1 (2) | Sr1—O1W—H1WB | 112.3 |
O3—Sr1—O11 | 139.2 (2) | H1WA—O1W—H1WB | 106.0 |
O3—Sr1—O12 | 142.2 (2) | Sr1—O2W—H2WA | 125.3 |
O3—Sr1—O14i | 72.8 (2) | Sr1—O2W—H2WB | 125.4 |
O3—Sr1—O15i | 91.0 (3) | H2WA—O2W—H2WB | 109.3 |
O3—Sr1—O2W | 83.6 (3) | Sr2—O3W—H3WA | 126.1 |
O3—Sr1—C11 | 162.6 (3) | Sr2—O3W—H3WB | 126.7 |
O10—Sr1—O2 | 86.2 (2) | H3WA—O3W—H3WB | 107.2 |
O10—Sr1—O11 | 63.1 (2) | O1—C1—H1A | 109.1 |
O10—Sr1—O12 | 67.6 (2) | O1—C1—H1B | 109.1 |
O10—Sr1—O14i | 120.2 (2) | O1—C1—C2 | 112.7 (10) |
O10—Sr1—O15i | 73.1 (2) | H1A—C1—H1B | 107.8 |
O10—Sr1—O2W | 83.2 (2) | C2—C1—H1A | 109.1 |
O10—Sr1—C11 | 45.5 (2) | C2—C1—H1B | 109.1 |
O11—Sr1—C11 | 23.4 (2) | O2—C2—C1 | 112.7 (9) |
O12—Sr1—O2 | 147.0 (3) | O2—C2—H2A | 108.8 |
O12—Sr1—O11 | 59.7 (2) | O2—C2—C3 | 106.6 (9) |
O12—Sr1—O14i | 71.9 (2) | C1—C2—H2A | 108.8 |
O12—Sr1—C11 | 44.2 (2) | C3—C2—C1 | 111.1 (8) |
O14i—Sr1—O11 | 125.4 (2) | C3—C2—H2A | 108.8 |
O14i—Sr1—C11 | 116.0 (2) | O3—C3—C2 | 108.6 (8) |
O15i—Sr1—O2 | 70.8 (2) | O3—C3—H3A | 109.3 |
O15i—Sr1—O11 | 129.8 (2) | O3—C3—C4 | 109.3 (8) |
O15i—Sr1—O12 | 82.2 (3) | C2—C3—H3A | 109.3 |
O15i—Sr1—O14i | 59.2 (2) | C2—C3—C4 | 111.1 (8) |
O15i—Sr1—O2W | 129.2 (3) | C4—C3—H3A | 109.3 |
O15i—Sr1—C11 | 106.4 (3) | O4—C4—C3 | 108.5 (8) |
O1W—Sr1—O2 | 129.7 (3) | O4—C4—H4A | 108.8 |
O1W—Sr1—O3 | 75.1 (3) | O4—C4—C5 | 111.2 (8) |
O1W—Sr1—O10 | 138.0 (3) | C3—C4—H4A | 108.8 |
O1W—Sr1—O11 | 76.5 (3) | C3—C4—C5 | 110.8 (9) |
O1W—Sr1—O12 | 82.7 (3) | C5—C4—H4A | 108.8 |
O1W—Sr1—O14i | 73.9 (3) | O1—C5—C4 | 107.8 (9) |
O1W—Sr1—O15i | 133.1 (3) | O1—C5—C6 | 106.2 (9) |
O1W—Sr1—O2W | 94.0 (3) | O5—C5—O1 | 111.3 (9) |
O1W—Sr1—C11 | 92.5 (3) | O5—C5—C4 | 105.0 (8) |
O2W—Sr1—O2 | 63.3 (3) | O5—C5—C6 | 111.1 (9) |
O2W—Sr1—O11 | 69.9 (2) | C6—C5—C4 | 115.5 (10) |
O2W—Sr1—O12 | 128.8 (3) | O6—C6—C5 | 107.0 (10) |
O2W—Sr1—O14i | 155.4 (3) | O6—C6—H6A | 110.3 |
O2W—Sr1—C11 | 85.3 (3) | O6—C6—H6B | 110.3 |
O4ii—Sr2—O5ii | 61.7 (2) | C5—C6—H6A | 110.3 |
O4ii—Sr2—O6ii | 65.0 (3) | C5—C6—H6B | 110.3 |
O4ii—Sr2—O8 | 127.1 (2) | H6A—C6—H6B | 108.6 |
O4ii—Sr2—O17 | 127.0 (2) | O7—C7—H7A | 109.0 |
O4ii—Sr2—O18 | 73.2 (2) | O7—C7—H7B | 109.0 |
O5ii—Sr2—O8 | 74.8 (2) | O7—C7—C8 | 113.1 (9) |
O5ii—Sr2—O17 | 171.1 (2) | H7A—C7—H7B | 107.8 |
O5ii—Sr2—O18 | 127.3 (2) | C8—C7—H7A | 109.0 |
O6ii—Sr2—O5ii | 58.7 (2) | C8—C7—H7B | 109.0 |
O6ii—Sr2—O8 | 116.3 (3) | O8—C8—C7 | 111.6 (9) |
O6ii—Sr2—O17 | 124.7 (2) | O8—C8—H8A | 109.6 |
O6ii—Sr2—O18 | 124.1 (3) | O8—C8—C9 | 105.9 (8) |
O8—Sr2—O17 | 96.8 (2) | C7—C8—H8A | 109.6 |
O8—Sr2—O18 | 118.3 (2) | C7—C8—C9 | 110.6 (9) |
O9—Sr2—O4ii | 82.8 (2) | C9—C8—H8A | 109.6 |
O9—Sr2—O5ii | 80.6 (2) | O9—C9—C8 | 110.2 (8) |
O9—Sr2—O6ii | 136.3 (3) | O9—C9—H9A | 108.5 |
O9—Sr2—O8 | 60.8 (2) | O9—C9—C10 | 110.0 (8) |
O9—Sr2—O17 | 98.0 (2) | C8—C9—H9A | 108.5 |
O9—Sr2—O18 | 67.5 (2) | C8—C9—C10 | 111.1 (8) |
O16—Sr2—O4ii | 80.3 (2) | C10—C9—H9A | 108.5 |
O16—Sr2—O5ii | 125.8 (2) | O10—C10—C9 | 110.6 (8) |
O16—Sr2—O6ii | 71.2 (3) | O10—C10—H10A | 108.4 |
O16—Sr2—O8 | 152.5 (2) | O10—C10—C11 | 109.8 (8) |
O16—Sr2—O9 | 133.7 (3) | C9—C10—H10A | 108.4 |
O16—Sr2—O17 | 61.2 (2) | C9—C10—C11 | 111.2 (8) |
O16—Sr2—O18 | 66.4 (3) | C11—C10—H10A | 108.4 |
O17—Sr2—O18 | 59.0 (2) | O7—C11—Sr1 | 161.9 (6) |
O3W—Sr2—O4ii | 135.2 (3) | O7—C11—C10 | 106.8 (8) |
O3W—Sr2—O5ii | 96.5 (3) | O7—C11—C12 | 104.0 (8) |
O3W—Sr2—O6ii | 70.2 (3) | O11—C11—Sr1 | 50.3 (4) |
O3W—Sr2—O8 | 75.0 (3) | O11—C11—O7 | 111.6 (8) |
O3W—Sr2—O9 | 135.0 (3) | O11—C11—C10 | 106.1 (8) |
O3W—Sr2—O16 | 84.0 (3) | O11—C11—C12 | 111.5 (8) |
O3W—Sr2—O17 | 78.3 (3) | C10—C11—Sr1 | 80.9 (5) |
O3W—Sr2—O18 | 135.7 (3) | C12—C11—Sr1 | 86.1 (6) |
C1—O1—C5 | 116.3 (8) | C12—C11—C10 | 116.8 (9) |
Sr1—O2—H2 | 130.9 | O12—C12—C11 | 108.1 (8) |
C2—O2—Sr1 | 114.8 (6) | O12—C12—H12A | 110.1 |
C2—O2—H2 | 109.5 | O12—C12—H12B | 110.1 |
Sr1—O3—H3 | 118.7 | C11—C12—H12A | 110.1 |
C3—O3—Sr1 | 127.6 (6) | C11—C12—H12B | 110.1 |
C3—O3—H3 | 109.5 | H12A—C12—H12B | 108.4 |
Sr2iii—O4—H4 | 131.8 | O13—C13—H13A | 109.3 |
C4—O4—Sr2iii | 118.7 (6) | O13—C13—H13B | 109.3 |
C4—O4—H4 | 109.5 | O13—C13—C14 | 111.6 (9) |
Sr2iii—O5—H5 | 141.4 | H13A—C13—H13B | 108.0 |
C5—O5—Sr2iii | 109.1 (6) | C14—C13—H13A | 109.3 |
C5—O5—H5 | 109.5 | C14—C13—H13B | 109.3 |
Sr2iii—O6—H6 | 126.5 | O14—C14—C13 | 112.5 (9) |
C6—O6—Sr2iii | 124.1 (7) | O14—C14—H14A | 109.4 |
C6—O6—H6 | 109.5 | O14—C14—C15 | 107.4 (8) |
C11—O7—C7 | 113.5 (8) | C13—C14—H14A | 109.4 |
Sr2—O8—H8 | 131.2 | C15—C14—C13 | 108.8 (8) |
C8—O8—Sr2 | 114.6 (6) | C15—C14—H14A | 109.4 |
C8—O8—H8 | 109.5 | O15—C15—C14 | 108.7 (8) |
Sr2—O9—H9 | 126.2 | O15—C15—H15A | 109.5 |
C9—O9—Sr2 | 124.3 (6) | O15—C15—C16 | 108.2 (9) |
C9—O9—H9 | 109.5 | C14—C15—H15A | 109.5 |
Sr1—O10—H10 | 127.7 | C14—C15—C16 | 111.4 (9) |
C10—O10—Sr1 | 118.7 (5) | C16—C15—H15A | 109.5 |
C10—O10—H10 | 109.5 | O16—C16—C15 | 109.6 (8) |
Sr1—O11—H11 | 132.4 | O16—C16—H16A | 109.6 |
C11—O11—Sr1 | 106.3 (5) | O16—C16—C17 | 107.6 (8) |
C11—O11—H11 | 109.5 | C15—C16—H16A | 109.6 |
Sr1—O12—H12 | 128.9 | C15—C16—C17 | 110.8 (9) |
C12—O12—Sr1 | 121.6 (6) | C17—C16—H16A | 109.6 |
C12—O12—H12 | 109.5 | O13—C17—O17 | 111.7 (8) |
C17—O13—C13 | 115.2 (8) | O13—C17—C16 | 108.5 (8) |
Sr1iv—O14—H14 | 137.2 | O13—C17—C18 | 103.5 (8) |
C14—O14—Sr1iv | 113.3 (6) | O17—C17—C16 | 107.3 (8) |
C14—O14—H14 | 109.5 | O17—C17—C18 | 111.2 (8) |
Sr1iv—O15—H15 | 125.8 | C18—C17—C16 | 114.8 (9) |
C15—O15—Sr1iv | 124.7 (6) | O18—C18—C17 | 108.8 (9) |
C15—O15—H15 | 109.5 | O18—C18—H18A | 109.9 |
Sr2—O16—H16 | 124.9 | O18—C18—H18B | 109.9 |
C16—O16—Sr2 | 124.6 (6) | C17—C18—H18A | 109.9 |
C16—O16—H16 | 109.5 | C17—C18—H18B | 109.9 |
Sr2—O17—H17 | 138.4 | H18A—C18—H18B | 108.3 |
C17—O17—Sr2 | 108.0 (5) | H4WA—O4W—H4WB | 109.5 |
C17—O17—H17 | 109.5 | | |
Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (ii) −x+1, y+1/2, −z+1/2; (iii) −x+1, y−1/2, −z+1/2; (iv) −x+2, y+1/2, −z+1/2. |
Crystal data top
C6H18IO9Sr·I | Dx = 2.364 Mg m−3 |
Mr = 575.62 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 3777 reflections |
a = 9.1192 (3) Å | θ = 3.5–24.1° |
b = 13.0908 (5) Å | µ = 7.18 mm−1 |
c = 13.5504 (8) Å | T = 293 K |
V = 1617.63 (13) Å3 | Prismatic, colourless |
Z = 4 | 0.27 × 0.11 × 0.04 mm |
F(000) = 1080 | |
Data collection top
Xcalibur, Ruby, Gemini ultra diffractometer | 2757 independent reflections |
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source | 2358 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.065 |
Detector resolution: 10.2890 pixels mm-1 | θmax = 24.7°, θmin = 3.4° |
ω scans | h = −10→10 |
Absorption correction: gaussian CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | k = −15→15 |
Tmin = 0.310, Tmax = 0.788 | l = −15→15 |
12121 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.039 | w = 1/[σ2(Fo2) + (0.0316P)2 + 1.0965P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.080 | (Δ/σ)max = 0.001 |
S = 1.04 | Δρmax = 1.22 e Å−3 |
2757 reflections | Δρmin = −1.20 e Å−3 |
170 parameters | Absolute structure: Flack x determined using 852 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). |
17 restraints | Absolute structure parameter: −0.028 (10) |
Primary atom site location: structure-invariant direct methods | |
Special details top
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 (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
I1 | 0.26889 (9) | 0.33345 (7) | 0.43707 (7) | 0.0492 (3) | |
Sr03 | 0.30922 (10) | 0.32713 (8) | 0.71049 (9) | 0.0311 (3) | |
O1 | 0.1832 (7) | 0.0059 (5) | 0.8503 (6) | 0.0271 (18) | |
O2 | 0.4438 (8) | −0.1235 (5) | 0.8673 (6) | 0.034 (2) | |
H2 | 0.4067 | −0.1631 | 0.9075 | 0.050* | |
O3 | 0.6306 (7) | 0.0213 (5) | 0.8203 (7) | 0.034 (2) | |
H3 | 0.6815 | 0.0723 | 0.8124 | 0.051* | |
O4 | 0.4420 (8) | 0.1532 (5) | 0.7044 (7) | 0.035 (2) | |
H4 | 0.5140 | 0.1365 | 0.6719 | 0.053* | |
O5 | 0.2242 (7) | 0.1813 (5) | 0.8339 (6) | 0.0286 (18) | |
H5 | 0.1670 | 0.1779 | 0.8805 | 0.043* | |
O6 | 0.1459 (9) | 0.1702 (6) | 0.6422 (7) | 0.048 (2) | |
H6 | 0.0881 | 0.1687 | 0.5958 | 0.072* | |
O1W | 0.5009 (10) | 0.3419 (7) | 0.8541 (8) | 0.059 (3) | |
H1WA | 0.4834 | 0.3656 | 0.9113 | 0.089* | |
H1WB | 0.5902 | 0.3236 | 0.8505 | 0.089* | |
O2W | 0.1892 (12) | 0.4066 (7) | 0.8645 (9) | 0.079 (4) | |
H2WA | 0.1430 | 0.3739 | 0.9089 | 0.118* | |
H2WB | 0.1894 | 0.4695 | 0.8801 | 0.118* | |
C1 | 0.2650 (12) | −0.0053 (9) | 0.9403 (9) | 0.034 (3) | |
H1A | 0.2232 | −0.0604 | 0.9791 | 0.041* | |
H1B | 0.2578 | 0.0571 | 0.9786 | 0.041* | |
C2 | 0.4253 (10) | −0.0283 (7) | 0.9195 (10) | 0.027 (3) | |
H2A | 0.4805 | −0.0300 | 0.9815 | 0.033* | |
C3 | 0.4886 (10) | 0.0532 (8) | 0.8515 (9) | 0.026 (3) | |
H3A | 0.4963 | 0.1180 | 0.8873 | 0.032* | |
C4 | 0.3927 (11) | 0.0671 (7) | 0.7624 (9) | 0.025 (3) | |
H4A | 0.4000 | 0.0055 | 0.7217 | 0.030* | |
C5 | 0.2327 (10) | 0.0847 (7) | 0.7868 (9) | 0.024 (3) | |
C6 | 0.1272 (13) | 0.0800 (7) | 0.7017 (9) | 0.035 (3) | |
H6A | 0.1461 | 0.0195 | 0.6623 | 0.042* | |
H6B | 0.0273 | 0.0764 | 0.7261 | 0.042* | |
O3W | 0.078 (2) | 0.4012 (15) | 0.6331 (18) | 0.058 (7)* | 0.55 (3) |
H3WA | 0.0075 | 0.3651 | 0.6054 | 0.087* | 0.55 (3) |
H3WB | 0.0562 | 0.4667 | 0.6290 | 0.087* | 0.55 (3) |
O3X | 0.041 (2) | 0.3700 (16) | 0.695 (2) | 0.051 (8)* | 0.45 (3) |
H3XA | −0.0046 | 0.4270 | 0.7108 | 0.077* | 0.45 (3) |
H3XB | −0.0292 | 0.3303 | 0.6726 | 0.077* | 0.45 (3) |
I2 | 0.35571 (9) | 0.27304 (7) | 1.09764 (8) | 0.0495 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
I1 | 0.0481 (5) | 0.0449 (5) | 0.0547 (6) | −0.0183 (4) | −0.0166 (4) | 0.0096 (5) |
Sr03 | 0.0242 (5) | 0.0197 (5) | 0.0495 (8) | −0.0003 (4) | 0.0017 (5) | 0.0052 (6) |
O1 | 0.027 (4) | 0.026 (4) | 0.029 (5) | −0.004 (3) | 0.004 (4) | 0.012 (3) |
O2 | 0.035 (4) | 0.020 (4) | 0.046 (6) | 0.000 (3) | 0.007 (4) | 0.006 (4) |
O3 | 0.022 (4) | 0.024 (4) | 0.055 (6) | 0.000 (3) | 0.000 (4) | 0.001 (4) |
O4 | 0.028 (4) | 0.032 (4) | 0.046 (6) | 0.010 (3) | 0.015 (4) | 0.013 (4) |
O5 | 0.033 (4) | 0.020 (3) | 0.032 (5) | −0.004 (3) | 0.009 (4) | −0.002 (3) |
O6 | 0.048 (5) | 0.047 (5) | 0.049 (6) | −0.015 (5) | −0.020 (5) | 0.020 (5) |
O1W | 0.055 (5) | 0.058 (7) | 0.063 (8) | −0.008 (5) | −0.008 (5) | −0.002 (6) |
O2W | 0.098 (8) | 0.041 (5) | 0.098 (10) | −0.003 (6) | 0.050 (7) | −0.021 (6) |
C1 | 0.040 (7) | 0.030 (6) | 0.033 (8) | 0.004 (5) | 0.019 (7) | 0.011 (6) |
C2 | 0.022 (5) | 0.031 (6) | 0.029 (8) | 0.003 (4) | 0.001 (5) | 0.001 (6) |
C3 | 0.024 (5) | 0.017 (5) | 0.037 (9) | 0.000 (4) | −0.003 (6) | 0.001 (5) |
C4 | 0.027 (6) | 0.014 (5) | 0.034 (8) | 0.002 (4) | 0.012 (5) | −0.001 (5) |
C5 | 0.019 (5) | 0.016 (5) | 0.038 (8) | 0.000 (4) | −0.005 (6) | −0.002 (5) |
C6 | 0.036 (6) | 0.026 (6) | 0.043 (9) | −0.002 (5) | −0.005 (7) | 0.002 (6) |
I2 | 0.0336 (4) | 0.0582 (5) | 0.0568 (7) | 0.0015 (4) | −0.0048 (4) | −0.0138 (5) |
Geometric parameters (Å, º) top
I1—Sr03 | 3.7241 (16) | O6—H6 | 0.8201 |
Sr03—O2i | 2.569 (7) | O6—C6 | 1.440 (12) |
Sr03—O3i | 2.634 (7) | O1W—H1WA | 0.8501 |
Sr03—O4 | 2.581 (7) | O1W—H1WB | 0.8500 |
Sr03—O5 | 2.654 (7) | O2W—H2WA | 0.8498 |
Sr03—O6 | 2.701 (8) | O2W—H2WB | 0.8501 |
Sr03—O1W | 2.623 (9) | C1—H1A | 0.9700 |
Sr03—O2W | 2.576 (10) | C1—H1B | 0.9700 |
Sr03—C5 | 3.410 (10) | C1—C2 | 1.518 (14) |
Sr03—O3W | 2.544 (18) | C2—H2A | 0.9800 |
Sr03—O3X | 2.52 (2) | C2—C3 | 1.522 (15) |
O1—C1 | 1.437 (14) | C3—H3A | 0.9800 |
O1—C5 | 1.417 (12) | C3—C4 | 1.501 (16) |
O2—Sr03ii | 2.569 (7) | C4—H4A | 0.9800 |
O2—H2 | 0.8248 | C4—C5 | 1.514 (13) |
O2—C2 | 1.443 (13) | C5—C6 | 1.504 (16) |
O3—Sr03ii | 2.634 (7) | C6—H6A | 0.9700 |
O3—H3 | 0.8199 | C6—H6B | 0.9700 |
O3—C3 | 1.425 (12) | O3W—H3WA | 0.8833 |
O4—H4 | 0.8201 | O3W—H3WB | 0.8832 |
O4—C4 | 1.446 (11) | O3X—H3XA | 0.8790 |
O5—H5 | 0.8201 | O3X—H3XB | 0.8780 |
O5—C5 | 1.418 (11) | | |
| | | |
O2i—Sr03—I1 | 70.90 (19) | Sr03—O4—H4 | 128.9 |
O2i—Sr03—O3i | 60.6 (2) | C4—O4—Sr03 | 121.7 (5) |
O2i—Sr03—O4 | 78.3 (2) | C4—O4—H4 | 109.5 |
O2i—Sr03—O5 | 134.1 (2) | Sr03—O5—H5 | 135.2 |
O2i—Sr03—O6 | 122.3 (3) | C5—O5—Sr03 | 110.0 (6) |
O2i—Sr03—O1W | 72.6 (3) | C5—O5—H5 | 109.5 |
O2i—Sr03—O2W | 127.1 (3) | Sr03—O6—H6 | 129.4 |
O2i—Sr03—C5 | 122.5 (2) | C6—O6—Sr03 | 119.8 (6) |
O3i—Sr03—I1 | 80.89 (19) | C6—O6—H6 | 109.5 |
O3i—Sr03—O5 | 148.8 (2) | Sr03—O1W—H1WA | 125.3 |
O3i—Sr03—O6 | 142.6 (2) | Sr03—O1W—H1WB | 125.1 |
O3i—Sr03—C5 | 171.4 (3) | H1WA—O1W—H1WB | 109.6 |
O4—Sr03—I1 | 92.0 (2) | Sr03—O2W—H2WA | 125.5 |
O4—Sr03—O3i | 138.5 (2) | Sr03—O2W—H2WB | 126.2 |
O4—Sr03—O5 | 61.5 (2) | H2WA—O2W—H2WB | 108.3 |
O4—Sr03—O6 | 65.0 (3) | O1—C1—H1A | 109.4 |
O4—Sr03—O1W | 77.0 (3) | O1—C1—H1B | 109.4 |
O4—Sr03—C5 | 44.3 (2) | O1—C1—C2 | 111.3 (10) |
O5—Sr03—I1 | 127.88 (16) | H1A—C1—H1B | 108.0 |
O5—Sr03—O6 | 60.5 (2) | C2—C1—H1A | 109.4 |
O5—Sr03—C5 | 23.0 (2) | C2—C1—H1B | 109.4 |
O6—Sr03—I1 | 67.76 (18) | O2—C2—C1 | 112.0 (8) |
O6—Sr03—C5 | 44.2 (2) | O2—C2—H2A | 109.9 |
O1W—Sr03—I1 | 143.4 (2) | O2—C2—C3 | 105.3 (9) |
O1W—Sr03—O3i | 84.7 (3) | C1—C2—H2A | 109.9 |
O1W—Sr03—O5 | 77.3 (3) | C1—C2—C3 | 109.8 (9) |
O1W—Sr03—O6 | 132.7 (3) | C3—C2—H2A | 109.9 |
O1W—Sr03—C5 | 88.8 (3) | O3—C3—C2 | 108.6 (8) |
O2W—Sr03—I1 | 139.0 (3) | O3—C3—H3A | 109.6 |
O2W—Sr03—O3i | 80.0 (3) | O3—C3—C4 | 109.0 (10) |
O2W—Sr03—O4 | 125.6 (3) | C2—C3—H3A | 109.6 |
O2W—Sr03—O5 | 69.9 (3) | C4—C3—C2 | 110.5 (8) |
O2W—Sr03—O6 | 110.5 (3) | C4—C3—H3A | 109.6 |
O2W—Sr03—O1W | 69.7 (4) | O4—C4—C3 | 110.5 (8) |
O2W—Sr03—C5 | 92.5 (3) | O4—C4—H4A | 108.3 |
C5—Sr03—I1 | 107.6 (2) | O4—C4—C5 | 107.4 (8) |
O3W—Sr03—I1 | 60.0 (5) | C3—C4—H4A | 108.3 |
O3W—Sr03—O2i | 117.4 (6) | C3—C4—C5 | 113.8 (10) |
O3W—Sr03—O3i | 74.9 (5) | C5—C4—H4A | 108.3 |
O3W—Sr03—O4 | 135.3 (5) | O1—C5—Sr03 | 157.9 (7) |
O3W—Sr03—O5 | 107.0 (5) | O1—C5—O5 | 111.0 (9) |
O3W—Sr03—O6 | 72.1 (5) | O1—C5—C4 | 109.2 (8) |
O3W—Sr03—O1W | 146.0 (5) | O1—C5—C6 | 103.4 (8) |
O3W—Sr03—O2W | 80.1 (6) | O5—C5—Sr03 | 47.0 (5) |
O3W—Sr03—C5 | 108.1 (5) | O5—C5—C4 | 106.7 (8) |
O3X—Sr03—I1 | 79.5 (6) | O5—C5—C6 | 110.3 (8) |
O3X—Sr03—O2i | 139.6 (7) | C4—C5—Sr03 | 83.0 (5) |
O3X—Sr03—O3i | 88.5 (5) | C6—C5—Sr03 | 86.3 (6) |
O3X—Sr03—O4 | 130.5 (5) | C6—C5—C4 | 116.3 (10) |
O3X—Sr03—O5 | 85.9 (6) | O6—C6—C5 | 108.7 (9) |
O3X—Sr03—O6 | 66.8 (5) | O6—C6—H6A | 110.0 |
O3X—Sr03—O1W | 133.8 (6) | O6—C6—H6B | 110.0 |
O3X—Sr03—O2W | 64.2 (6) | C5—C6—H6A | 110.0 |
O3X—Sr03—C5 | 91.9 (6) | C5—C6—H6B | 110.0 |
C5—O1—C1 | 115.1 (8) | H6A—C6—H6B | 108.3 |
Sr03ii—O2—H2 | 118.2 | Sr03—O3W—H3WA | 125.2 |
C2—O2—Sr03ii | 121.4 (5) | Sr03—O3W—H3WB | 125.8 |
C2—O2—H2 | 99.9 | H3WA—O3W—H3WB | 109.0 |
Sr03ii—O3—H3 | 130.3 | Sr03—O3X—H3XA | 128.7 |
C3—O3—Sr03ii | 121.3 (5) | Sr03—O3X—H3XB | 127.1 |
C3—O3—H3 | 108.4 | H3XA—O3X—H3XB | 104.2 |
Symmetry codes: (i) −x+1, y+1/2, −z+3/2; (ii) −x+1, y−1/2, −z+3/2. |
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