Developing new SrI2 and β-d-fructo­pyran­ose-based metal–organic frameworks with nonlinear optical properties

Marabello, D.; Antoniotti, P.; Benzi, P.; Cariati, E.; Lo Presti, L.; Canepa, C.

doi:10.1107/S2052520619001951

Developing new SrI₂ and β-D-fructopyranose-based metal–organic frameworks with nonlinear optical properties

D. Marabello, P. Antoniotti, P. Benzi, E. Cariati, L. Lo Presti and C. Canepa

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.

Keywords: metal–organic frameworks; NLO properties; SHG efficiency; ab initio calculations; theragnosis; radiotherapy.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619001951/um5025sup1.cif Contains datablocks global, 1, 2, 3
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619001951/um50251sup2.hkl Contains datablock 1
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619001951/um50252sup3.hkl Contains datablock 2
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520619001951/um50253sup4.hkl Contains datablock 3
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520619001951/um5025sup5.pdf Details on crystal data and data collections and refinements, relevant bond distances, list of hydrogen bonds, details of theoretical calculations, pictures of the asymmetric units and of the infinite MOF planes of compounds 1-3 with thermal ellipsoids, pictures of the fragments analyzed in the in vacuo calculations

CCDC references: 1854903; 1854904; 1854905

Computing details top

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).

(1) top

Crystal data top

C₁₂H₂₄O₁₂Sr·2(I)	F(000) = 672
M_r = 701.73	D_x = 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	R_int = 0.044
Detector resolution: 10.2890 pixels mm^-1	θ_max = 67.2°, θ_min = 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
T_min = 0.774, T_max = 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(F_o²) + (0.0479P)² + 0.2566P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.092	(Δ/σ)_max = 0.050
S = 1.08	Δρ_max = 0.94 e Å⁻³
3344 reflections	Δρ_min = −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	U_iso*/U_eq	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—Sr1^iv	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—Sr1^iv	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)
Sr1^iv—O10—H10	115.4	C12A—C11—C10	106 (5)
C10—O10—Sr1^iv	123.6 (6)	C12B—O12B—H12B	109.5
C10—O10—H10	109.5	C11—C12B—O12B	112 (5)
Sr1^iv—O11—H11	65.5	C11—C12B—H12A	109.2
C11—O11—Sr1^iv	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.

(2) top

Crystal data top

8(I)·2(C₁₈H₄₂O₂₁Sr₂)·(H₂O)	D_x = 2.225 Mg m⁻³
M_r = 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	R_int = 0.047
Detector resolution: 10.2890 pixels mm^-1	θ_max = 62.4°, θ_min = 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
T_min = 0.204, T_max = 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(F_o²) + (0.0463P)² + 1.7828P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.083	(Δ/σ)_max = 0.001
S = 1.03	Δρ_max = 1.32 e Å⁻³
5862 reflections	Δρ_min = −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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	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—Sr1^iv	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—Sr1^iv	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)
Sr1^iv—O14—H14	137.2	O13—C17—C18	103.5 (8)
C14—O14—Sr1^iv	113.3 (6)	O17—C17—C16	107.3 (8)
C14—O14—H14	109.5	O17—C17—C18	111.2 (8)
Sr1^iv—O15—H15	125.8	C18—C17—C16	114.8 (9)
C15—O15—Sr1^iv	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.

(3) top

Crystal data top

C₆H₁₈IO₉Sr·I	D_x = 2.364 Mg m⁻³
M_r = 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	R_int = 0.065
Detector resolution: 10.2890 pixels mm^-1	θ_max = 24.7°, θ_min = 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
T_min = 0.310, T_max = 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(F_o²) + (0.0316P)² + 1.0965P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.080	(Δ/σ)_max = 0.001
S = 1.04	Δρ_max = 1.22 e Å⁻³
2757 reflections	Δρ_min = −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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	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.

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page

Developing new SrI2 and β-D-fructo­pyran­ose-based metal–organic frameworks with nonlinear optical properties

Supporting information

Developing new SrI₂ and β-D-fructopyranose-based metal–organic frameworks with nonlinear optical properties