Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229614009668/ov3048sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229614009668/ov3048Isup2.hkl |
CCDC reference: 1000180
There is continuing interest in the design and construction of coordination polymers, not only for their potential applications in gas adsorption, magnetism, luminescence and catalysis technologies and their photophysical and porous properties, but also for their charming architecture and topologies (Wang et al., 2012; Bu et al., 2004; Carlucci et al., 2003).
The construction of coordination polymers (CPs) is mainly dependent on the metal centres and organic ligands used (Liang et al., 2009; Martin et al., 2008; Kumar et al., 2007). The coordination features of the organic ligand, including the coordination mode and orientation of the donor groups, play an important role in controlling CP structures. Many reports demonstrate that aromatic dicarboxylic acids acting as organic linkers have been extensively utilized in the preparation of coordination polymers (Roesky & Andruh, 2003; Barnett & Champness, 2003; Dalai et al., 2002). Against this background, we present here the crystal structure of the title complex, (I), of Sr with dipicolinic acid (pydcH2), {[Sr2(pydc)(pydcH)(H2O)2].2H2O}n.
A mixture of pyridine-2,6-dicarboxylic acid (30 mg, 0.19 mmol), 2,9-dimethylphenanthroline (80 mg, 0.38 mmol) and Sr(NO3)2 (40 mg, 0.19 mmol) in water (10 ml) was stirred and heated to 353 K for 1 h. Colourless crystals of the title compound, (I), were obtained by slow evaporation of the solution at room temperature over a period of two months. Analysis, calculated for C14H10N2O10Sr1.50: C 33.75, H 2.01, N 5.63%; found: C 33.63, H 2.06, N 5.64%. Spectroscopic analysis: IR (KBr disc, ν, cm-1): 3598 (s), 3477 (s), 1610 (s), 1581 (s), 1566 (s), 1402 (s), 1381 (s), 908 (s), 823 (s), 766 (s), 655 (s).
Crystal data, data collection and structure refinement details are summarized in Table 1. The water and carboxylate H atoms were initially observed in a Fourier difference map and included with O—H bond lengths set at 0.85 Å. The C-bound H atoms were included in geometrically calculated positions and treated as riding atoms, with C—H = 0.93 Å. All H atoms were refined, with Uiso(H) = 1.2Ueq(C,O).
As depicted in Fig. 1, the asymmetric unit of (I) consists of two unique SrII centres (one situated on an inversion centre), one doubly deprotonated pydc2- ligand, one singly deprotonated pydcH- ligand, and one coordinated and one uncoordinated water molecule.
In the synthesis of (I), we used dipicolinic acoid (pydcH2) and 2,9-dimethylphenanthroline (dmp) so as to form a coordination polymer containing the dmp fragment as an auxiliary ligand. However, the results show that only pydc2-/pydcH- contributes to the network of (I), forming a three-dimensional coordination polymer, as shown in Fig. 2.
There are two independent SrII cations in the structure of (I). Atom Sr1 is coordinated by one N atom, seven O atoms from the dipicolinate ligands and one O atom of a water molecule (Fig. 3). Thus, the coordination geometry around atom Sr1 is a distorted tricapped trigonal prism. Atom Sr2 is octacoordinated by two N atoms (N1 and N1B) and six O atoms (O1, O1B, O4, O4B, O8A and O8AA) from the carboxylate groups of pydcH- ligands (see Fig. 3 for symmetry codes). However, the coordination geometry around Sr2 is a distorted square antiprism (Fig. 3). The two pydcH- ligands that bond to Sr2 are coplanar (the mean? deviation from the mean plane of the ring is 0.0087 Å and the angle between the plane of the rings is 0.0°).
Interestingly, there are two types of dipicolinate ligand in (I) which bridge several alkaline earth metal ions. One of the dipicolinate ligands bridges four SrII cations and the other bridges three SrII cations, creating a three-dimensional network from Sr1 and Sr2 units.
The Sr1—N2 bond distance is shorter than the Sr2—-N1 distance. The Sr1—O and Sr2—O bond lengths range from 2.470 (14) to 2.824 (15) Å. The range of bond distances for Sr2—O is smaller than that for Sr1—O, owing to a lowering of the steric hindrance in the Sr2 building blocks (coordination number = 8) compared with Sr1 (coordination number = 9).
Two types of four-membered Sr2O2 ring exist, with Sr···Sr distances of 4.281 (4) Å for two symmetry-related Sr1 atoms bridged by two symmetry-related O7 atoms, and 4.388 (3) Å for Sr1 and Sr2 bridged by O1 and O4 atoms (Fig. 3). The binuclear units comprised of Sr1 atoms are connected by Sr2 atoms to form the final framework.
This network is different from that of a previously reported SrII complex (Soleimannejad et al., 2007), which was composed of an anionic [Sr2(pydc)2(H2O)3]2- complex, a protonated 4,4'-bipyridine as counterion and three uncoordinated water molecules.
Inter- and intramolecular O—H···O hydrogen-bond interactions between O atoms of the carboxylate groups and water molecules support the three-dimensional structure of (I). An intramolecular O—H···O hydrogen-bonding interaction between atoms H9B and O3 of a carboxylate group of the pydcH- ligand results in the formation of an R(8) ring [see Bernstein et al. (1995) for details of graph-set analysis]. The other H atom of the coordinated water molecule (H9A) forms an O—H···O hydrogen bond to atom O2 of the free water molecule. The two H atoms of this water molecule also contribute to the hydrogen bonding. One of the H atoms (H2B) forms a typical O—H···O hydrogen bond with atom O3 of one of the pydcH- ligands. The second H atom (H2A) forms bifurcated O—H···O hydrogen bonds to atoms O6 and O5 of two different pydc2- ligands (Table 2). Lastly, carboxylic acid atom O2 forms a strong hydrogen bond to carboxylate atom O5 of a neighbouring independent pydc2- ligand.
Data collection: SMART (Bruker, 2007); cell refinement: SMART (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
Fig. 1. The asymmetric unit of (I), showing the atom-numbering scheme.
Displacement ellipsoids are drawn at the 50% probability level. Fig. 2. Representations of the three-dimensional structure of (I), (a) along the a axis and (b) along the b axis. Fig. 3. The different coordination polyhedra around atoms Sr1 and Sr2 in (I). [Symmetry codes: (A) x - 1, y, z; (B) -x, -y, -z; (AA) -x + 1, -y, -z; (C) -x + 1, y - 1/2, -z + 1/2.] Fig. 4. The four-membered Sr2O2 units of (I), each formed by two Sr atoms. The units formed by Sr1 atoms are shown in yellow and those formed by one Sr1 and one Sr2 atom are shown in violet. |
[Sr3(C7H3NO4)2(C7H4NO4)2(H2O)2]·2H2O | F(000) = 984 |
Mr = 997.36 | Dx = 1.947 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P2ybc | Cell parameters from 9958 reflections |
a = 10.3733 (5) Å | θ = 2.5–27.5° |
b = 9.1936 (4) Å | µ = 4.78 mm−1 |
c = 18.4182 (8) Å | T = 296 K |
β = 104.469 (1)° | Block, colourless |
V = 1700.79 (13) Å3 | 0.43 × 0.38 × 0.36 mm |
Z = 2 |
Bruker SMART CCD area-detector diffractometer | 3839 independent reflections |
Radiation source: fine-focus sealed tube | 3572 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
ϕ and ω scans | θmax = 27.5°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2005) | h = −13→13 |
Tmin = 0.233, Tmax = 0.278 | k = −11→11 |
21356 measured reflections | l = −22→22 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.023 | H-atom parameters constrained |
wR(F2) = 0.057 | w = 1/[σ2(Fo2) + (0.0302P)2 + 1.4191P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max < 0.001 |
3839 reflections | Δρmax = 0.87 e Å−3 |
251 parameters | Δρmin = −0.40 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0174 (5) |
[Sr3(C7H3NO4)2(C7H4NO4)2(H2O)2]·2H2O | V = 1700.79 (13) Å3 |
Mr = 997.36 | Z = 2 |
Monoclinic, P21/c | Mo Kα radiation |
a = 10.3733 (5) Å | µ = 4.78 mm−1 |
b = 9.1936 (4) Å | T = 296 K |
c = 18.4182 (8) Å | 0.43 × 0.38 × 0.36 mm |
β = 104.469 (1)° |
Bruker SMART CCD area-detector diffractometer | 3839 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2005) | 3572 reflections with I > 2σ(I) |
Tmin = 0.233, Tmax = 0.278 | Rint = 0.032 |
21356 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 0 restraints |
wR(F2) = 0.057 | H-atom parameters constrained |
S = 1.06 | Δρmax = 0.87 e Å−3 |
3839 reflections | Δρmin = −0.40 e Å−3 |
251 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Sr1 | 0.429169 (15) | 0.052192 (18) | 0.096509 (9) | 0.00757 (7) | |
Sr2 | 0.0000 | 0.0000 | 0.0000 | 0.00860 (8) | |
N1 | −0.05890 (15) | 0.27558 (17) | 0.03896 (9) | 0.0103 (3) | |
N2 | 0.66963 (15) | 0.14008 (18) | 0.17779 (9) | 0.0095 (3) | |
C1 | 0.16033 (18) | 0.2930 (2) | 0.11886 (11) | 0.0133 (4) | |
C2 | 0.02716 (18) | 0.3615 (2) | 0.08591 (11) | 0.0116 (4) | |
C3 | −0.0028 (2) | 0.5018 (2) | 0.10372 (12) | 0.0160 (4) | |
H3 | 0.0609 | 0.5589 | 0.1358 | 0.019* | |
C4 | −0.1297 (2) | 0.5555 (2) | 0.07275 (13) | 0.0178 (4) | |
H4 | −0.1526 | 0.6496 | 0.0832 | 0.021* | |
C5 | −0.2218 (2) | 0.4658 (2) | 0.02592 (12) | 0.0153 (4) | |
H5 | −0.3085 | 0.4974 | 0.0056 | 0.018* | |
C6 | −0.18184 (18) | 0.3282 (2) | 0.00999 (11) | 0.0105 (4) | |
C7 | −0.27438 (18) | 0.2230 (2) | −0.04103 (10) | 0.0099 (4) | |
C8 | 0.75994 (18) | −0.0145 (2) | 0.09605 (11) | 0.0100 (4) | |
C9 | 0.78041 (18) | 0.0903 (2) | 0.16165 (10) | 0.0099 (3) | |
C10 | 0.90676 (18) | 0.1398 (2) | 0.19866 (11) | 0.0132 (4) | |
H10 | 0.9823 | 0.1004 | 0.1877 | 0.016* | |
C11 | 0.91831 (19) | 0.2481 (2) | 0.25183 (11) | 0.0150 (4) | |
H11 | 1.0014 | 0.2847 | 0.2762 | 0.018* | |
C12 | 0.80362 (19) | 0.3013 (2) | 0.26836 (11) | 0.0136 (4) | |
H12 | 0.8082 | 0.3746 | 0.3037 | 0.016* | |
C13 | 0.68158 (18) | 0.2424 (2) | 0.23068 (10) | 0.0101 (4) | |
C77 | 0.55270 (18) | 0.2977 (2) | 0.24504 (10) | 0.0097 (4) | |
O1 | 0.18794 (13) | 0.17345 (15) | 0.09723 (8) | 0.0150 (3) | |
O2 | 0.23705 (14) | 0.36889 (17) | 0.17132 (9) | 0.0236 (4) | |
H2 | 0.3159 | 0.3364 | 0.1862 | 0.028* | |
O3 | −0.39752 (12) | 0.24446 (16) | −0.05602 (8) | 0.0136 (3) | |
O4 | −0.22098 (12) | 0.11491 (15) | −0.06335 (8) | 0.0113 (3) | |
O5 | 0.44715 (12) | 0.23118 (15) | 0.21000 (8) | 0.0134 (3) | |
O6 | 0.55610 (13) | 0.40241 (16) | 0.28713 (8) | 0.0156 (3) | |
O7 | 0.64358 (13) | −0.02905 (15) | 0.05541 (8) | 0.0117 (3) | |
O8 | 0.86292 (13) | −0.07439 (15) | 0.08574 (8) | 0.0131 (3) | |
O9 | 0.46618 (14) | 0.30997 (16) | 0.05084 (8) | 0.0157 (3) | |
H9B | 0.5163 | 0.3069 | 0.0207 | 0.019* | |
H9A | 0.5063 | 0.3758 | 0.0804 | 0.019* | |
O2S | 0.57078 (18) | 0.55022 (17) | 0.14218 (9) | 0.0277 (4) | |
H2B | 0.5242 | 0.6216 | 0.1210 | 0.033* | |
H2A | 0.5784 | 0.5635 | 0.1887 | 0.033* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.01112 (9) | 0.00716 (11) | 0.00555 (11) | −0.00024 (6) | 0.00421 (6) | −0.00065 (6) |
Sr2 | 0.01046 (11) | 0.00764 (14) | 0.00920 (13) | 0.00101 (8) | 0.00523 (9) | −0.00166 (9) |
N1 | 0.0138 (7) | 0.0086 (8) | 0.0104 (8) | −0.0004 (6) | 0.0064 (6) | −0.0017 (6) |
N2 | 0.0146 (7) | 0.0083 (8) | 0.0062 (8) | 0.0003 (6) | 0.0037 (6) | 0.0008 (6) |
C1 | 0.0152 (8) | 0.0126 (10) | 0.0136 (10) | −0.0008 (7) | 0.0063 (7) | −0.0037 (7) |
C2 | 0.0141 (8) | 0.0111 (10) | 0.0110 (10) | −0.0004 (7) | 0.0055 (7) | −0.0013 (7) |
C3 | 0.0180 (9) | 0.0127 (10) | 0.0176 (11) | −0.0015 (7) | 0.0048 (8) | −0.0045 (8) |
C4 | 0.0219 (10) | 0.0089 (10) | 0.0233 (12) | 0.0032 (7) | 0.0066 (8) | −0.0038 (8) |
C5 | 0.0164 (9) | 0.0117 (10) | 0.0180 (11) | 0.0026 (7) | 0.0047 (8) | 0.0000 (8) |
C6 | 0.0143 (8) | 0.0089 (9) | 0.0096 (9) | −0.0010 (7) | 0.0054 (7) | 0.0007 (7) |
C7 | 0.0159 (8) | 0.0074 (9) | 0.0076 (9) | −0.0005 (7) | 0.0054 (7) | 0.0025 (7) |
C8 | 0.0163 (8) | 0.0080 (9) | 0.0083 (9) | 0.0007 (7) | 0.0076 (7) | 0.0032 (7) |
C9 | 0.0155 (8) | 0.0091 (9) | 0.0063 (9) | 0.0000 (7) | 0.0053 (7) | 0.0020 (7) |
C10 | 0.0134 (8) | 0.0161 (10) | 0.0110 (10) | 0.0012 (7) | 0.0051 (7) | 0.0024 (7) |
C11 | 0.0151 (8) | 0.0195 (11) | 0.0099 (10) | −0.0038 (7) | 0.0022 (7) | −0.0002 (8) |
C12 | 0.0207 (9) | 0.0119 (10) | 0.0087 (10) | −0.0023 (7) | 0.0045 (7) | −0.0019 (7) |
C13 | 0.0163 (8) | 0.0093 (9) | 0.0056 (9) | 0.0004 (7) | 0.0046 (7) | 0.0017 (7) |
C77 | 0.0157 (8) | 0.0101 (9) | 0.0034 (9) | 0.0016 (7) | 0.0028 (7) | 0.0022 (7) |
O1 | 0.0148 (6) | 0.0125 (7) | 0.0175 (8) | 0.0020 (5) | 0.0038 (5) | −0.0068 (6) |
O2 | 0.0165 (7) | 0.0208 (9) | 0.0286 (9) | 0.0050 (6) | −0.0035 (6) | −0.0156 (7) |
O3 | 0.0133 (6) | 0.0137 (7) | 0.0141 (7) | 0.0012 (5) | 0.0041 (5) | −0.0010 (5) |
O4 | 0.0144 (6) | 0.0083 (7) | 0.0117 (7) | 0.0009 (5) | 0.0039 (5) | −0.0023 (5) |
O5 | 0.0141 (6) | 0.0142 (7) | 0.0125 (7) | 0.0008 (5) | 0.0045 (5) | −0.0044 (5) |
O6 | 0.0213 (7) | 0.0146 (7) | 0.0113 (7) | 0.0026 (6) | 0.0051 (5) | −0.0060 (6) |
O7 | 0.0149 (6) | 0.0126 (7) | 0.0090 (7) | −0.0002 (5) | 0.0055 (5) | −0.0021 (5) |
O8 | 0.0162 (6) | 0.0124 (7) | 0.0138 (7) | 0.0025 (5) | 0.0093 (5) | 0.0006 (5) |
O9 | 0.0235 (7) | 0.0134 (7) | 0.0124 (7) | 0.0011 (6) | 0.0089 (6) | 0.0009 (6) |
O2S | 0.0483 (10) | 0.0182 (9) | 0.0167 (9) | 0.0110 (7) | 0.0084 (7) | 0.0025 (6) |
Sr1—O6i | 2.5197 (14) | C4—C5 | 1.387 (3) |
Sr1—O9 | 2.5754 (14) | C4—H4 | 0.9300 |
Sr1—O4ii | 2.5958 (13) | C5—C6 | 1.385 (3) |
Sr1—O5 | 2.6301 (14) | C5—H5 | 0.9300 |
Sr1—O7 | 2.6304 (13) | C6—C7 | 1.513 (3) |
Sr1—N2 | 2.6926 (15) | C7—O3 | 1.253 (2) |
Sr1—O7iii | 2.7183 (14) | C7—O4 | 1.256 (2) |
Sr1—O1 | 2.7425 (13) | C7—Sr1ii | 3.0337 (19) |
Sr1—O3ii | 2.8248 (14) | C8—O8 | 1.257 (2) |
Sr1—C7ii | 3.0337 (19) | C8—O7 | 1.258 (2) |
Sr1—Sr1iii | 4.2813 (4) | C8—C9 | 1.518 (3) |
Sr1—Sr2 | 4.3880 (3) | C8—Sr2v | 3.3985 (18) |
Sr2—O8iii | 2.4710 (13) | C9—C10 | 1.394 (3) |
Sr2—O8iv | 2.4710 (13) | C10—C11 | 1.381 (3) |
Sr2—O4ii | 2.5289 (13) | C10—H10 | 0.9300 |
Sr2—O4 | 2.5289 (13) | C11—C12 | 1.389 (3) |
Sr2—N1 | 2.7434 (16) | C11—H11 | 0.9300 |
Sr2—N1ii | 2.7434 (16) | C12—C13 | 1.392 (3) |
Sr2—O1 | 2.7939 (13) | C12—H12 | 0.9300 |
Sr2—O1ii | 2.7939 (13) | C13—C77 | 1.514 (2) |
Sr2—C8iv | 3.3985 (18) | C77—O6 | 1.231 (2) |
Sr2—C8iii | 3.3985 (18) | C77—O5 | 1.279 (2) |
Sr2—Sr1ii | 4.3880 (2) | O2—H2 | 0.8500 |
N1—C2 | 1.336 (2) | O3—Sr1ii | 2.8248 (14) |
N1—C6 | 1.343 (2) | O4—Sr1ii | 2.5958 (13) |
N2—C9 | 1.338 (2) | O6—Sr1vi | 2.5197 (14) |
N2—C13 | 1.338 (2) | O7—Sr1iii | 2.7183 (14) |
C1—O1 | 1.227 (2) | O8—Sr2v | 2.4710 (13) |
C1—O2 | 1.292 (2) | O9—H9B | 0.8500 |
C1—C2 | 1.502 (3) | O9—H9A | 0.8500 |
C2—C3 | 1.385 (3) | O2S—H2B | 0.8500 |
C3—C4 | 1.389 (3) | O2S—H2A | 0.8500 |
C3—H3 | 0.9300 | ||
O6i—Sr1—O9 | 142.98 (5) | O8iii—Sr2—C8iii | 16.85 (5) |
O6i—Sr1—O4ii | 75.33 (4) | O8iv—Sr2—C8iii | 163.15 (5) |
O9—Sr1—O4ii | 130.61 (4) | O4ii—Sr2—C8iii | 63.83 (4) |
O6i—Sr1—O5 | 71.86 (5) | O4—Sr2—C8iii | 116.17 (4) |
O9—Sr1—O5 | 72.37 (4) | N1—Sr2—C8iii | 109.87 (4) |
O4ii—Sr1—O5 | 116.54 (4) | N1ii—Sr2—C8iii | 70.13 (4) |
O6i—Sr1—O7 | 102.34 (4) | O1—Sr2—C8iii | 80.01 (4) |
O9—Sr1—O7 | 87.80 (4) | O1ii—Sr2—C8iii | 99.99 (4) |
O4ii—Sr1—O7 | 118.55 (4) | C8iv—Sr2—C8iii | 180.00 (5) |
O5—Sr1—O7 | 120.61 (4) | O8iii—Sr2—Sr1 | 62.68 (3) |
O6i—Sr1—N2 | 80.80 (5) | O8iv—Sr2—Sr1 | 117.32 (3) |
O9—Sr1—N2 | 73.29 (5) | O4ii—Sr2—Sr1 | 31.56 (3) |
O4ii—Sr1—N2 | 155.38 (5) | O4—Sr2—Sr1 | 148.44 (3) |
O5—Sr1—N2 | 59.90 (4) | N1—Sr2—Sr1 | 93.60 (3) |
O7—Sr1—N2 | 60.84 (4) | N1ii—Sr2—Sr1 | 86.40 (3) |
O6i—Sr1—O7iii | 140.81 (4) | O1—Sr2—Sr1 | 37.17 (3) |
O9—Sr1—O7iii | 76.20 (4) | O1ii—Sr2—Sr1 | 142.83 (3) |
O4ii—Sr1—O7iii | 73.19 (4) | C8iv—Sr2—Sr1 | 126.49 (3) |
O5—Sr1—O7iii | 144.43 (4) | C8iii—Sr2—Sr1 | 53.51 (3) |
O7—Sr1—O7iii | 73.67 (5) | O8iii—Sr2—Sr1ii | 117.32 (3) |
N2—Sr1—O7iii | 125.18 (4) | O8iv—Sr2—Sr1ii | 62.68 (3) |
O6i—Sr1—O1 | 94.56 (4) | O4ii—Sr2—Sr1ii | 148.44 (3) |
O9—Sr1—O1 | 80.69 (4) | O4—Sr2—Sr1ii | 31.55 (3) |
O4ii—Sr1—O1 | 62.30 (4) | N1—Sr2—Sr1ii | 86.40 (3) |
O5—Sr1—O1 | 68.00 (4) | N1ii—Sr2—Sr1ii | 93.60 (3) |
O7—Sr1—O1 | 162.74 (4) | O1—Sr2—Sr1ii | 142.83 (3) |
N2—Sr1—O1 | 126.51 (4) | O1ii—Sr2—Sr1ii | 37.17 (3) |
O7iii—Sr1—O1 | 91.02 (4) | C8iv—Sr2—Sr1ii | 53.51 (3) |
O6i—Sr1—O3ii | 71.05 (4) | C8iii—Sr2—Sr1ii | 126.49 (3) |
O9—Sr1—O3ii | 145.00 (4) | Sr1—Sr2—Sr1ii | 180.0 |
O4ii—Sr1—O3ii | 48.05 (4) | C2—N1—C6 | 117.31 (16) |
O5—Sr1—O3ii | 142.60 (4) | C2—N1—Sr2 | 124.01 (12) |
O7—Sr1—O3ii | 72.59 (4) | C6—N1—Sr2 | 118.68 (12) |
N2—Sr1—O3ii | 117.83 (4) | C9—N2—C13 | 118.30 (16) |
O7iii—Sr1—O3ii | 70.65 (4) | C9—N2—Sr1 | 120.11 (12) |
O1—Sr1—O3ii | 110.35 (4) | C13—N2—Sr1 | 121.36 (11) |
O6i—Sr1—C7ii | 75.24 (5) | O1—C1—O2 | 125.19 (18) |
O9—Sr1—C7ii | 140.08 (5) | O1—C1—C2 | 120.69 (17) |
O4ii—Sr1—C7ii | 24.21 (4) | O2—C1—C2 | 114.10 (17) |
O5—Sr1—C7ii | 135.72 (5) | N1—C2—C3 | 123.46 (17) |
O7—Sr1—C7ii | 94.63 (5) | N1—C2—C1 | 114.34 (17) |
N2—Sr1—C7ii | 140.93 (5) | C3—C2—C1 | 122.21 (17) |
O7iii—Sr1—C7ii | 66.46 (5) | C2—C3—C4 | 118.63 (19) |
O1—Sr1—C7ii | 86.21 (5) | C2—C3—H3 | 120.7 |
O3ii—Sr1—C7ii | 24.37 (4) | C4—C3—H3 | 120.7 |
O6i—Sr1—Sr1iii | 128.56 (3) | C5—C4—C3 | 118.65 (19) |
O9—Sr1—Sr1iii | 79.92 (3) | C5—C4—H4 | 120.7 |
O4ii—Sr1—Sr1iii | 96.32 (3) | C3—C4—H4 | 120.7 |
O5—Sr1—Sr1iii | 146.03 (3) | C6—C5—C4 | 118.59 (18) |
O7—Sr1—Sr1iii | 37.54 (3) | C6—C5—H5 | 120.7 |
N2—Sr1—Sr1iii | 93.81 (3) | C4—C5—H5 | 120.7 |
O7iii—Sr1—Sr1iii | 36.13 (3) | N1—C6—C5 | 123.31 (18) |
O1—Sr1—Sr1iii | 126.73 (3) | N1—C6—C7 | 114.11 (16) |
O3ii—Sr1—Sr1iii | 66.78 (3) | C5—C6—C7 | 122.57 (17) |
C7ii—Sr1—Sr1iii | 78.23 (3) | O3—C7—O4 | 124.13 (18) |
O6i—Sr1—Sr2 | 97.15 (3) | O3—C7—C6 | 119.32 (17) |
O9—Sr1—Sr2 | 100.79 (3) | O4—C7—C6 | 116.48 (16) |
O4ii—Sr1—Sr2 | 30.65 (3) | O3—C7—Sr1ii | 68.44 (10) |
O5—Sr1—Sr2 | 104.69 (3) | O4—C7—Sr1ii | 57.96 (9) |
O7—Sr1—Sr2 | 134.24 (3) | C6—C7—Sr1ii | 160.48 (13) |
N2—Sr1—Sr2 | 164.41 (3) | O8—C8—O7 | 126.06 (18) |
O7iii—Sr1—Sr2 | 65.28 (3) | O8—C8—C9 | 116.28 (17) |
O1—Sr1—Sr2 | 37.98 (3) | O7—C8—C9 | 117.60 (16) |
O3ii—Sr1—Sr2 | 75.42 (3) | O8—C8—Sr2v | 34.72 (9) |
C7ii—Sr1—Sr2 | 51.27 (3) | O7—C8—Sr2v | 114.41 (12) |
Sr1iii—Sr1—Sr2 | 99.387 (6) | C9—C8—Sr2v | 114.48 (11) |
O8iii—Sr2—O8iv | 180.00 (8) | N2—C9—C10 | 122.33 (18) |
O8iii—Sr2—O4ii | 79.07 (4) | N2—C9—C8 | 115.91 (16) |
O8iv—Sr2—O4ii | 100.93 (4) | C10—C9—C8 | 121.58 (16) |
O8iii—Sr2—O4 | 100.93 (4) | C11—C10—C9 | 119.11 (17) |
O8iv—Sr2—O4 | 79.07 (4) | C11—C10—H10 | 120.4 |
O4ii—Sr2—O4 | 180.00 (5) | C9—C10—H10 | 120.4 |
O8iii—Sr2—N1 | 96.48 (5) | C10—C11—C12 | 118.85 (17) |
O8iv—Sr2—N1 | 83.52 (5) | C10—C11—H11 | 120.6 |
O4ii—Sr2—N1 | 120.04 (4) | C12—C11—H11 | 120.6 |
O4—Sr2—N1 | 59.96 (4) | C11—C12—C13 | 118.39 (18) |
O8iii—Sr2—N1ii | 83.52 (5) | C11—C12—H12 | 120.8 |
O8iv—Sr2—N1ii | 96.48 (5) | C13—C12—H12 | 120.8 |
O4ii—Sr2—N1ii | 59.96 (4) | N2—C13—C12 | 122.95 (17) |
O4—Sr2—N1ii | 120.04 (4) | N2—C13—C77 | 115.97 (16) |
N1—Sr2—N1ii | 180.00 (6) | C12—C13—C77 | 121.01 (17) |
O8iii—Sr2—O1 | 80.26 (4) | O6—C77—O5 | 125.29 (17) |
O8iv—Sr2—O1 | 99.74 (4) | O6—C77—C13 | 118.99 (16) |
O4ii—Sr2—O1 | 62.34 (4) | O5—C77—C13 | 115.70 (16) |
O4—Sr2—O1 | 117.66 (4) | C1—O1—Sr1 | 130.76 (12) |
N1—Sr2—O1 | 58.03 (4) | C1—O1—Sr2 | 122.50 (12) |
N1ii—Sr2—O1 | 121.97 (4) | Sr1—O1—Sr2 | 104.85 (4) |
O8iii—Sr2—O1ii | 99.74 (4) | C1—O2—H2 | 114.5 |
O8iv—Sr2—O1ii | 80.26 (4) | C7—O3—Sr1ii | 87.19 (11) |
O4ii—Sr2—O1ii | 117.66 (4) | C7—O4—Sr2 | 127.06 (12) |
O4—Sr2—O1ii | 62.34 (4) | C7—O4—Sr1ii | 97.83 (10) |
N1—Sr2—O1ii | 121.97 (4) | Sr2—O4—Sr1ii | 117.79 (5) |
N1ii—Sr2—O1ii | 58.03 (4) | C77—O5—Sr1 | 125.58 (11) |
O1—Sr2—O1ii | 180.0 | C77—O6—Sr1vi | 161.64 (13) |
O8iii—Sr2—C8iv | 163.15 (5) | C8—O7—Sr1 | 123.58 (12) |
O8iv—Sr2—C8iv | 16.85 (5) | C8—O7—Sr1iii | 126.79 (11) |
O4ii—Sr2—C8iv | 116.17 (4) | Sr1—O7—Sr1iii | 106.33 (5) |
O4—Sr2—C8iv | 63.83 (4) | C8—O8—Sr2v | 128.43 (12) |
N1—Sr2—C8iv | 70.13 (4) | Sr1—O9—H9B | 110.4 |
N1ii—Sr2—C8iv | 109.87 (4) | Sr1—O9—H9A | 122.4 |
O1—Sr2—C8iv | 99.99 (4) | H9B—O9—H9A | 99.1 |
O1ii—Sr2—C8iv | 80.01 (4) | H2B—O2S—H2A | 104.6 |
O6i—Sr1—Sr2—O8iii | −160.26 (5) | O1—C1—C2—C3 | −173.7 (2) |
O9—Sr1—Sr2—O8iii | 52.27 (5) | O2—C1—C2—C3 | 8.0 (3) |
O4ii—Sr1—Sr2—O8iii | −115.70 (7) | N1—C2—C3—C4 | 1.6 (3) |
O5—Sr1—Sr2—O8iii | 126.68 (5) | C1—C2—C3—C4 | −177.87 (19) |
O7—Sr1—Sr2—O8iii | −45.25 (6) | C2—C3—C4—C5 | 0.7 (3) |
N2—Sr1—Sr2—O8iii | 118.33 (13) | C3—C4—C5—C6 | −2.2 (3) |
O7iii—Sr1—Sr2—O8iii | −16.93 (5) | C2—N1—C6—C5 | 0.7 (3) |
O1—Sr1—Sr2—O8iii | 111.49 (6) | Sr2—N1—C6—C5 | −179.93 (15) |
O3ii—Sr1—Sr2—O8iii | −92.03 (5) | C2—N1—C6—C7 | −178.51 (16) |
C7ii—Sr1—Sr2—O8iii | −95.72 (6) | Sr2—N1—C6—C7 | 0.9 (2) |
Sr1iii—Sr1—Sr2—O8iii | −29.15 (4) | C4—C5—C6—N1 | 1.5 (3) |
O6i—Sr1—Sr2—O8iv | 19.74 (5) | C4—C5—C6—C7 | −179.36 (19) |
O9—Sr1—Sr2—O8iv | −127.73 (5) | N1—C6—C7—O3 | 162.32 (17) |
O4ii—Sr1—Sr2—O8iv | 64.30 (7) | C5—C6—C7—O3 | −16.9 (3) |
O5—Sr1—Sr2—O8iv | −53.32 (5) | N1—C6—C7—O4 | −14.9 (2) |
O7—Sr1—Sr2—O8iv | 134.75 (6) | C5—C6—C7—O4 | 165.93 (18) |
N2—Sr1—Sr2—O8iv | −61.67 (13) | N1—C6—C7—Sr1ii | 53.5 (4) |
O7iii—Sr1—Sr2—O8iv | 163.07 (5) | C5—C6—C7—Sr1ii | −125.7 (3) |
O1—Sr1—Sr2—O8iv | −68.51 (6) | C13—N2—C9—C10 | 1.0 (3) |
O3ii—Sr1—Sr2—O8iv | 87.97 (5) | Sr1—N2—C9—C10 | 175.57 (14) |
C7ii—Sr1—Sr2—O8iv | 84.28 (6) | C13—N2—C9—C8 | −174.17 (16) |
Sr1iii—Sr1—Sr2—O8iv | 150.85 (4) | Sr1—N2—C9—C8 | 0.5 (2) |
O6i—Sr1—Sr2—O4ii | −44.57 (7) | O8—C8—C9—N2 | −172.30 (17) |
O9—Sr1—Sr2—O4ii | 167.97 (7) | O7—C8—C9—N2 | 10.6 (3) |
O5—Sr1—Sr2—O4ii | −117.62 (7) | Sr2v—C8—C9—N2 | 149.19 (13) |
O7—Sr1—Sr2—O4ii | 70.44 (7) | O8—C8—C9—C10 | 12.5 (3) |
N2—Sr1—Sr2—O4ii | −125.97 (14) | O7—C8—C9—C10 | −164.59 (18) |
O7iii—Sr1—Sr2—O4ii | 98.76 (7) | Sr2v—C8—C9—C10 | −26.0 (2) |
O1—Sr1—Sr2—O4ii | −132.82 (8) | N2—C9—C10—C11 | −2.6 (3) |
O3ii—Sr1—Sr2—O4ii | 23.67 (6) | C8—C9—C10—C11 | 172.24 (18) |
C7ii—Sr1—Sr2—O4ii | 19.97 (7) | C9—C10—C11—C12 | 1.9 (3) |
Sr1iii—Sr1—Sr2—O4ii | 86.54 (6) | C10—C11—C12—C13 | 0.3 (3) |
O6i—Sr1—Sr2—O4 | 135.43 (7) | C9—N2—C13—C12 | 1.4 (3) |
O9—Sr1—Sr2—O4 | −12.03 (7) | Sr1—N2—C13—C12 | −173.15 (14) |
O4ii—Sr1—Sr2—O4 | 180.0 | C9—N2—C13—C77 | 178.35 (16) |
O5—Sr1—Sr2—O4 | 62.37 (7) | Sr1—N2—C13—C77 | 3.8 (2) |
O7—Sr1—Sr2—O4 | −109.56 (7) | C11—C12—C13—N2 | −2.0 (3) |
N2—Sr1—Sr2—O4 | 54.02 (14) | C11—C12—C13—C77 | −178.84 (18) |
O7iii—Sr1—Sr2—O4 | −81.24 (7) | N2—C13—C77—O6 | −172.34 (17) |
O1—Sr1—Sr2—O4 | 47.18 (8) | C12—C13—C77—O6 | 4.7 (3) |
O3ii—Sr1—Sr2—O4 | −156.33 (6) | N2—C13—C77—O5 | 6.2 (2) |
C7ii—Sr1—Sr2—O4 | −160.03 (7) | C12—C13—C77—O5 | −176.83 (17) |
Sr1iii—Sr1—Sr2—O4 | −93.46 (6) | O2—C1—O1—Sr1 | −28.2 (3) |
O6i—Sr1—Sr2—N1 | 104.30 (5) | C2—C1—O1—Sr1 | 153.67 (13) |
O9—Sr1—Sr2—N1 | −43.17 (5) | O2—C1—O1—Sr2 | 169.93 (15) |
O4ii—Sr1—Sr2—N1 | 148.86 (7) | C2—C1—O1—Sr2 | −8.2 (3) |
O5—Sr1—Sr2—N1 | 31.24 (5) | O6i—Sr1—O1—C1 | 99.98 (18) |
O7—Sr1—Sr2—N1 | −140.69 (5) | O9—Sr1—O1—C1 | −43.01 (18) |
N2—Sr1—Sr2—N1 | 22.89 (13) | O4ii—Sr1—O1—C1 | 170.78 (19) |
O7iii—Sr1—Sr2—N1 | −112.37 (5) | O5—Sr1—O1—C1 | 31.63 (17) |
O1—Sr1—Sr2—N1 | 16.05 (6) | O7—Sr1—O1—C1 | −91.8 (2) |
O3ii—Sr1—Sr2—N1 | 172.53 (4) | N2—Sr1—O1—C1 | 18.0 (2) |
C7ii—Sr1—Sr2—N1 | 168.84 (6) | O7iii—Sr1—O1—C1 | −118.85 (18) |
Sr1iii—Sr1—Sr2—N1 | −124.59 (3) | O3ii—Sr1—O1—C1 | 171.45 (17) |
O6i—Sr1—Sr2—N1ii | −75.70 (5) | C7ii—Sr1—O1—C1 | 174.82 (18) |
O9—Sr1—Sr2—N1ii | 136.83 (5) | Sr1iii—Sr1—O1—C1 | −112.91 (17) |
O4ii—Sr1—Sr2—N1ii | −31.14 (7) | Sr2—Sr1—O1—C1 | −164.2 (2) |
O5—Sr1—Sr2—N1ii | −148.76 (5) | O6i—Sr1—O1—Sr2 | −95.79 (5) |
O7—Sr1—Sr2—N1ii | 39.31 (5) | O9—Sr1—O1—Sr2 | 121.22 (5) |
N2—Sr1—Sr2—N1ii | −157.11 (13) | O4ii—Sr1—O1—Sr2 | −24.98 (4) |
O7iii—Sr1—Sr2—N1ii | 67.63 (5) | O5—Sr1—O1—Sr2 | −164.13 (6) |
O1—Sr1—Sr2—N1ii | −163.95 (6) | O7—Sr1—O1—Sr2 | 72.45 (15) |
O3ii—Sr1—Sr2—N1ii | −7.47 (4) | N2—Sr1—O1—Sr2 | −177.72 (5) |
C7ii—Sr1—Sr2—N1ii | −11.16 (6) | O7iii—Sr1—O1—Sr2 | 45.38 (5) |
Sr1iii—Sr1—Sr2—N1ii | 55.41 (3) | O3ii—Sr1—O1—Sr2 | −24.32 (6) |
O6i—Sr1—Sr2—O1 | 88.25 (6) | C7ii—Sr1—O1—Sr2 | −20.94 (5) |
O9—Sr1—Sr2—O1 | −59.21 (6) | Sr1iii—Sr1—O1—Sr2 | 51.32 (6) |
O4ii—Sr1—Sr2—O1 | 132.82 (8) | O8iii—Sr2—O1—C1 | 108.86 (16) |
O5—Sr1—Sr2—O1 | 15.19 (6) | O8iv—Sr2—O1—C1 | −71.14 (16) |
O7—Sr1—Sr2—O1 | −156.74 (7) | O4ii—Sr2—O1—C1 | −168.44 (17) |
N2—Sr1—Sr2—O1 | 6.84 (14) | O4—Sr2—O1—C1 | 11.56 (17) |
O7iii—Sr1—Sr2—O1 | −128.42 (6) | N1—Sr2—O1—C1 | 4.85 (15) |
O3ii—Sr1—Sr2—O1 | 156.48 (6) | N1ii—Sr2—O1—C1 | −175.15 (15) |
C7ii—Sr1—Sr2—O1 | 152.79 (7) | C8iv—Sr2—O1—C1 | −54.03 (16) |
Sr1iii—Sr1—Sr2—O1 | −140.64 (5) | C8iii—Sr2—O1—C1 | 125.97 (16) |
O6i—Sr1—Sr2—O1ii | −91.75 (6) | Sr1—Sr2—O1—C1 | 165.88 (18) |
O9—Sr1—Sr2—O1ii | 120.79 (6) | Sr1ii—Sr2—O1—C1 | −14.12 (18) |
O4ii—Sr1—Sr2—O1ii | −47.18 (8) | O8iii—Sr2—O1—Sr1 | −57.01 (5) |
O5—Sr1—Sr2—O1ii | −164.81 (6) | O8iv—Sr2—O1—Sr1 | 122.99 (5) |
O7—Sr1—Sr2—O1ii | 23.26 (7) | O4ii—Sr2—O1—Sr1 | 25.68 (4) |
N2—Sr1—Sr2—O1ii | −173.16 (14) | O4—Sr2—O1—Sr1 | −154.32 (4) |
O7iii—Sr1—Sr2—O1ii | 51.58 (6) | N1—Sr2—O1—Sr1 | −161.02 (7) |
O1—Sr1—Sr2—O1ii | 180.0 | N1ii—Sr2—O1—Sr1 | 18.98 (7) |
O3ii—Sr1—Sr2—O1ii | −23.52 (6) | C8iv—Sr2—O1—Sr1 | 140.09 (5) |
C7ii—Sr1—Sr2—O1ii | −27.21 (7) | C8iii—Sr2—O1—Sr1 | −39.91 (5) |
Sr1iii—Sr1—Sr2—O1ii | 39.36 (5) | Sr1ii—Sr2—O1—Sr1 | 180.0 |
O6i—Sr1—Sr2—C8iv | 36.45 (5) | O4—C7—O3—Sr1ii | 16.85 (18) |
O9—Sr1—Sr2—C8iv | −111.02 (5) | C6—C7—O3—Sr1ii | −160.13 (15) |
O4ii—Sr1—Sr2—C8iv | 81.01 (7) | O3—C7—O4—Sr2 | −152.46 (14) |
O5—Sr1—Sr2—C8iv | −36.61 (5) | C6—C7—O4—Sr2 | 24.6 (2) |
O7—Sr1—Sr2—C8iv | 151.46 (6) | Sr1ii—C7—O4—Sr2 | −133.92 (13) |
N2—Sr1—Sr2—C8iv | −44.96 (13) | O3—C7—O4—Sr1ii | −18.5 (2) |
O7iii—Sr1—Sr2—C8iv | 179.78 (5) | C6—C7—O4—Sr1ii | 158.51 (13) |
O1—Sr1—Sr2—C8iv | −51.80 (6) | O8iii—Sr2—O4—C7 | −108.39 (14) |
O3ii—Sr1—Sr2—C8iv | 104.68 (5) | O8iv—Sr2—O4—C7 | 71.61 (14) |
C7ii—Sr1—Sr2—C8iv | 100.99 (6) | N1—Sr2—O4—C7 | −17.18 (14) |
Sr1iii—Sr1—Sr2—C8iv | 167.56 (4) | N1ii—Sr2—O4—C7 | 162.82 (14) |
O6i—Sr1—Sr2—C8iii | −143.55 (5) | O1—Sr2—O4—C7 | −23.75 (16) |
O9—Sr1—Sr2—C8iii | 68.98 (5) | O1ii—Sr2—O4—C7 | 156.25 (16) |
O4ii—Sr1—Sr2—C8iii | −98.99 (7) | C8iv—Sr2—O4—C7 | 64.00 (14) |
O5—Sr1—Sr2—C8iii | 143.39 (5) | C8iii—Sr2—O4—C7 | −116.00 (14) |
O7—Sr1—Sr2—C8iii | −28.54 (6) | Sr1—Sr2—O4—C7 | −53.77 (17) |
N2—Sr1—Sr2—C8iii | 135.04 (13) | Sr1ii—Sr2—O4—C7 | 126.23 (17) |
O7iii—Sr1—Sr2—C8iii | −0.22 (5) | O8iii—Sr2—O4—Sr1ii | 125.38 (6) |
O1—Sr1—Sr2—C8iii | 128.20 (6) | O8iv—Sr2—O4—Sr1ii | −54.62 (6) |
O3ii—Sr1—Sr2—C8iii | −75.32 (5) | N1—Sr2—O4—Sr1ii | −143.41 (7) |
C7ii—Sr1—Sr2—C8iii | −79.01 (6) | N1ii—Sr2—O4—Sr1ii | 36.59 (7) |
Sr1iii—Sr1—Sr2—C8iii | −12.44 (4) | O1—Sr2—O4—Sr1ii | −149.98 (5) |
O8iii—Sr2—N1—C2 | −75.13 (15) | O1ii—Sr2—O4—Sr1ii | 30.02 (5) |
O8iv—Sr2—N1—C2 | 104.87 (15) | C8iv—Sr2—O4—Sr1ii | −62.23 (6) |
O4ii—Sr2—N1—C2 | 5.98 (16) | C8iii—Sr2—O4—Sr1ii | 117.77 (6) |
O4—Sr2—N1—C2 | −174.03 (16) | Sr1—Sr2—O4—Sr1ii | 180.0 |
O1—Sr2—N1—C2 | −0.89 (13) | O6—C77—O5—Sr1 | 164.23 (14) |
O1ii—Sr2—N1—C2 | 179.11 (13) | C13—C77—O5—Sr1 | −14.2 (2) |
C8iv—Sr2—N1—C2 | 115.41 (15) | O6i—Sr1—O5—C77 | 101.25 (15) |
C8iii—Sr2—N1—C2 | −64.59 (15) | O9—Sr1—O5—C77 | −69.03 (14) |
Sr1—Sr2—N1—C2 | −12.24 (14) | O4ii—Sr1—O5—C77 | 163.76 (14) |
Sr1ii—Sr2—N1—C2 | 167.76 (14) | O7—Sr1—O5—C77 | 7.38 (16) |
O8iii—Sr2—N1—C6 | 105.51 (14) | N2—Sr1—O5—C77 | 11.51 (14) |
O8iv—Sr2—N1—C6 | −74.49 (14) | O7iii—Sr1—O5—C77 | −98.02 (15) |
O4ii—Sr2—N1—C6 | −173.38 (12) | O1—Sr1—O5—C77 | −155.89 (16) |
O4—Sr2—N1—C6 | 6.62 (12) | O3ii—Sr1—O5—C77 | 109.00 (15) |
O1—Sr2—N1—C6 | 179.76 (15) | C7ii—Sr1—O5—C77 | 145.20 (14) |
O1ii—Sr2—N1—C6 | −0.24 (15) | Sr1iii—Sr1—O5—C77 | −32.20 (17) |
C8iv—Sr2—N1—C6 | −63.95 (13) | Sr2—Sr1—O5—C77 | −165.91 (14) |
C8iii—Sr2—N1—C6 | 116.05 (13) | O5—C77—O6—Sr1vi | 91.0 (4) |
Sr1—Sr2—N1—C6 | 168.40 (13) | C13—C77—O6—Sr1vi | −90.7 (4) |
Sr1ii—Sr2—N1—C6 | −11.60 (13) | O8—C8—O7—Sr1 | 165.97 (14) |
O6i—Sr1—N2—C9 | 104.19 (14) | C9—C8—O7—Sr1 | −17.2 (2) |
O9—Sr1—N2—C9 | −102.56 (14) | Sr2v—C8—O7—Sr1 | −155.85 (6) |
O4ii—Sr1—N2—C9 | 89.93 (17) | O8—C8—O7—Sr1iii | −37.4 (3) |
O5—Sr1—N2—C9 | 178.48 (15) | C9—C8—O7—Sr1iii | 139.42 (13) |
O7—Sr1—N2—C9 | −5.58 (13) | Sr2v—C8—O7—Sr1iii | 0.78 (18) |
O7iii—Sr1—N2—C9 | −43.64 (15) | O6i—Sr1—O7—C8 | −59.64 (15) |
O1—Sr1—N2—C9 | −166.94 (12) | O9—Sr1—O7—C8 | 84.40 (14) |
O3ii—Sr1—N2—C9 | 41.41 (15) | O4ii—Sr1—O7—C8 | −139.49 (14) |
C7ii—Sr1—N2—C9 | 51.70 (17) | O5—Sr1—O7—C8 | 16.43 (16) |
Sr1iii—Sr1—N2—C9 | −24.28 (14) | N2—Sr1—O7—C8 | 12.34 (13) |
Sr2—Sr1—N2—C9 | −172.17 (10) | O7iii—Sr1—O7—C8 | 160.67 (17) |
O6i—Sr1—N2—C13 | −81.36 (14) | O1—Sr1—O7—C8 | 132.37 (16) |
O9—Sr1—N2—C13 | 71.89 (14) | O3ii—Sr1—O7—C8 | −124.99 (15) |
O4ii—Sr1—N2—C13 | −95.62 (17) | C7ii—Sr1—O7—C8 | −135.52 (14) |
O5—Sr1—N2—C13 | −7.06 (13) | Sr1iii—Sr1—O7—C8 | 160.67 (17) |
O7—Sr1—N2—C13 | 168.87 (15) | Sr2—Sr1—O7—C8 | −172.65 (12) |
O7iii—Sr1—N2—C13 | 130.81 (13) | O6i—Sr1—O7—Sr1iii | 139.69 (5) |
O1—Sr1—N2—C13 | 7.52 (16) | O9—Sr1—O7—Sr1iii | −76.27 (5) |
O3ii—Sr1—N2—C13 | −144.14 (13) | O4ii—Sr1—O7—Sr1iii | 59.84 (6) |
C7ii—Sr1—N2—C13 | −133.85 (13) | O5—Sr1—O7—Sr1iii | −144.24 (5) |
Sr1iii—Sr1—N2—C13 | 150.17 (13) | N2—Sr1—O7—Sr1iii | −148.32 (7) |
Sr2—Sr1—N2—C13 | 2.3 (2) | O7iii—Sr1—O7—Sr1iii | 0.0 |
C6—N1—C2—C3 | −2.3 (3) | O1—Sr1—O7—Sr1iii | −28.30 (16) |
Sr2—N1—C2—C3 | 178.36 (15) | O3ii—Sr1—O7—Sr1iii | 74.34 (5) |
C6—N1—C2—C1 | 177.24 (16) | C7ii—Sr1—O7—Sr1iii | 63.82 (5) |
Sr2—N1—C2—C1 | −2.1 (2) | Sr2—Sr1—O7—Sr1iii | 26.69 (7) |
O1—C1—C2—N1 | 6.8 (3) | O7—C8—O8—Sr2v | 81.2 (2) |
O2—C1—C2—N1 | −171.54 (17) | C9—C8—O8—Sr2v | −95.67 (18) |
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x, −y, −z; (iii) −x+1, −y, −z; (iv) x−1, y, z; (v) x+1, y, z; (vi) −x+1, y+1/2, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O5 | 0.85 | 1.64 | 2.4666 (19) | 164 |
O9—H9B···O3v | 0.85 | 1.94 | 2.7615 (19) | 163 |
O9—H9A···O2S | 0.85 | 1.98 | 2.824 (2) | 170 |
O2S—H2B···O3vii | 0.85 | 1.97 | 2.808 (2) | 168 |
O2S—H2A···O5vi | 0.85 | 2.48 | 3.235 (2) | 148 |
O2S—H2A···O6 | 0.85 | 2.40 | 3.033 (2) | 132 |
Symmetry codes: (v) x+1, y, z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, −y+1, −z. |
Experimental details
Crystal data | |
Chemical formula | [Sr3(C7H3NO4)2(C7H4NO4)2(H2O)2]·2H2O |
Mr | 997.36 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 296 |
a, b, c (Å) | 10.3733 (5), 9.1936 (4), 18.4182 (8) |
β (°) | 104.469 (1) |
V (Å3) | 1700.79 (13) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 4.78 |
Crystal size (mm) | 0.43 × 0.38 × 0.36 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 2005) |
Tmin, Tmax | 0.233, 0.278 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 21356, 3839, 3572 |
Rint | 0.032 |
(sin θ/λ)max (Å−1) | 0.650 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.057, 1.06 |
No. of reflections | 3839 |
No. of parameters | 251 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.87, −0.40 |
Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
Sr1—O6i | 2.5197 (14) | Sr1—O1 | 2.7425 (13) |
Sr1—O9 | 2.5754 (14) | Sr1—O3ii | 2.8248 (14) |
Sr1—O4ii | 2.5958 (13) | Sr1—C7ii | 3.0337 (19) |
Sr1—O5 | 2.6301 (14) | Sr2—O8iv | 2.4710 (13) |
Sr1—O7 | 2.6304 (13) | Sr2—O4 | 2.5289 (13) |
Sr1—N2 | 2.6926 (15) | Sr2—N1 | 2.7434 (16) |
Sr1—O7iii | 2.7183 (14) | Sr2—O1 | 2.7939 (13) |
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x, −y, −z; (iii) −x+1, −y, −z; (iv) x−1, y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O5 | 0.85 | 1.64 | 2.4666 (19) | 164.4 |
O9—H9B···O3v | 0.85 | 1.94 | 2.7615 (19) | 162.5 |
O9—H9A···O2S | 0.85 | 1.98 | 2.824 (2) | 169.8 |
O2S—H2B···O3vi | 0.85 | 1.97 | 2.808 (2) | 167.7 |
O2S—H2A···O5vii | 0.85 | 2.48 | 3.235 (2) | 147.8 |
O2S—H2A···O6 | 0.85 | 2.40 | 3.033 (2) | 132.2 |
Symmetry codes: (v) x+1, y, z; (vi) −x, −y+1, −z; (vii) −x+1, y+1/2, −z+1/2. |