The asymmetric unit in the title complex, [Pr(C8H12O4)(C8H13O4)(H2O)]n, comprises a Pr3+ cation, a suberate dianion (L2−), a protonated suberate anion (HL−) and one aqua ligand. The L2− and HL− ligands show similar coordination modes. The crystal structure features infinite praseodymium–oxygen chains of edge-shared (PrO9) polyhedra connected by carbon backbones to form a three-dimensional framework.
Supporting information
CCDC reference: 625003
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.004 Å
- R factor = 0.019
- wR factor = 0.053
- Data-to-parameter ratio = 18.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.39
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.51 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Pr
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.20
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio
Alert level G
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 4 Times
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
6 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Poly[[aquapraseodymium(III)]-µ-(8-carboxyoctanoato)-µ-octanedioato]
top
Crystal data top
[Pr(C8H12O4)(C8H13O4)(H2O)] | Z = 2 |
Mr = 504.29 | F(000) = 508 |
Triclinic, P1 | Dx = 1.789 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.4690 (17) Å | Cell parameters from 9061 reflections |
b = 9.0086 (18) Å | θ = 3.1–27.5° |
c = 13.100 (3) Å | µ = 2.65 mm−1 |
α = 100.55 (3)° | T = 298 K |
β = 103.95 (3)° | Block, green |
γ = 97.85 (3)° | 0.28 × 0.22 × 0.21 mm |
V = 936.3 (4) Å3 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 4249 independent reflections |
Radiation source: fine-focus sealed tube | 4072 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.012 |
Detector resolution: 0 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −10→10 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −11→11 |
Tmin = 0.502, Tmax = 0.574 | l = −16→16 |
9320 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.019 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.053 | H-atom parameters constrained |
S = 1.16 | w = 1/[σ2(Fo2) + (0.0218P)2 + 1.4812P] where P = (Fo2 + 2Fc2)/3 |
4249 reflections | (Δ/σ)max = 0.001 |
235 parameters | Δρmax = 1.10 e Å−3 |
0 restraints | Δρmin = −0.46 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Pr | 0.250747 (16) | 0.520682 (15) | 0.497569 (10) | 0.01616 (5) | |
O1 | −0.0542 (2) | 0.3790 (2) | 0.40878 (15) | 0.0244 (4) | |
O2 | 0.1196 (2) | 0.3457 (3) | 0.31034 (16) | 0.0312 (5) | |
C1 | −0.0243 (3) | 0.3243 (3) | 0.3191 (2) | 0.0216 (5) | |
C2 | −0.1659 (3) | 0.2321 (4) | 0.2266 (2) | 0.0276 (6) | |
H2A | −0.2573 | 0.2873 | 0.2197 | 0.033* | |
H2B | −0.2028 | 0.1352 | 0.2438 | 0.033* | |
C3 | −0.1267 (4) | 0.1983 (4) | 0.1184 (2) | 0.0303 (6) | |
H3A | −0.0434 | 0.1340 | 0.1223 | 0.036* | |
H3B | −0.0811 | 0.2940 | 0.1032 | 0.036* | |
C4 | −0.2795 (4) | 0.1176 (4) | 0.0271 (2) | 0.0286 (6) | |
H4A | −0.3639 | 0.1806 | 0.0259 | 0.034* | |
H4B | −0.3225 | 0.0208 | 0.0420 | 0.034* | |
C5 | −0.2487 (4) | 0.0857 (4) | −0.0842 (2) | 0.0312 (6) | |
H5A | −0.2024 | 0.1817 | −0.0986 | 0.037* | |
H5B | −0.1678 | 0.0191 | −0.0843 | 0.037* | |
C6 | −0.4055 (4) | 0.0103 (4) | −0.1736 (2) | 0.0288 (6) | |
H6A | −0.4867 | 0.0764 | −0.1727 | 0.035* | |
H6B | −0.4511 | −0.0861 | −0.1593 | 0.035* | |
C7 | −0.3768 (4) | −0.0209 (4) | −0.2854 (2) | 0.0341 (7) | |
H7A | −0.3304 | 0.0750 | −0.2999 | 0.041* | |
H7B | −0.2976 | −0.0888 | −0.2872 | 0.041* | |
C8 | −0.5363 (4) | −0.0936 (3) | −0.3718 (2) | 0.0279 (6) | |
O3 | −0.6356 (4) | −0.0039 (3) | −0.3953 (2) | 0.0612 (9) | |
H3 | −0.7177 | −0.0606 | −0.4441 | 0.073* | |
O4 | −0.5672 (3) | −0.2307 (3) | −0.4117 (2) | 0.0429 (6) | |
O5 | 0.5353 (2) | 0.4566 (2) | 0.59741 (15) | 0.0246 (4) | |
O6 | 0.3621 (3) | 0.5063 (3) | 0.69220 (16) | 0.0346 (5) | |
C9 | 0.4989 (3) | 0.4754 (3) | 0.6870 (2) | 0.0216 (5) | |
C10 | 0.6191 (4) | 0.4552 (4) | 0.7862 (2) | 0.0313 (6) | |
H10A | 0.5788 | 0.3591 | 0.8031 | 0.038* | |
H10B | 0.7250 | 0.4487 | 0.7713 | 0.038* | |
C11 | 0.6442 (4) | 0.5842 (4) | 0.8827 (2) | 0.0358 (7) | |
H11A | 0.5371 | 0.5958 | 0.8939 | 0.043* | |
H11B | 0.6923 | 0.6790 | 0.8676 | 0.043* | |
C12 | 0.7550 (4) | 0.5602 (4) | 0.9856 (2) | 0.0345 (7) | |
H12A | 0.8597 | 0.5423 | 0.9729 | 0.041* | |
H12B | 0.7036 | 0.4686 | 1.0030 | 0.041* | |
C13 | 0.7890 (4) | 0.6940 (4) | 1.0817 (2) | 0.0358 (7) | |
H13A | 0.6847 | 0.7097 | 1.0962 | 0.043* | |
H13B | 0.8371 | 0.7864 | 1.0636 | 0.043* | |
C14 | 0.9048 (4) | 0.6707 (4) | 1.1833 (2) | 0.0307 (6) | |
H14A | 0.8536 | 0.5825 | 1.2044 | 0.037* | |
H14B | 1.0067 | 0.6487 | 1.1679 | 0.037* | |
C15 | 0.9452 (4) | 0.8098 (4) | 1.2758 (2) | 0.0320 (6) | |
H15A | 0.8439 | 0.8249 | 1.2950 | 0.038* | |
H15B | 0.9842 | 0.8994 | 1.2511 | 0.038* | |
C16 | 1.0737 (4) | 0.8010 (3) | 1.3762 (2) | 0.0258 (5) | |
O7 | 1.1193 (3) | 0.9235 (3) | 1.45007 (19) | 0.0429 (6) | |
O8 | 1.1273 (3) | 0.6825 (2) | 1.38272 (16) | 0.0338 (5) | |
O9 | 0.2304 (3) | 0.2445 (3) | 0.5084 (2) | 0.0459 (6) | |
H9A | 0.1590 | 0.1661 | 0.4893 | 0.069* | |
H9B | 0.3228 | 0.2296 | 0.5363 | 0.069* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pr | 0.01321 (7) | 0.02013 (8) | 0.01259 (7) | 0.00306 (5) | 0.00103 (5) | 0.00077 (5) |
O1 | 0.0193 (9) | 0.0335 (10) | 0.0160 (9) | 0.0055 (7) | 0.0031 (7) | −0.0033 (7) |
O2 | 0.0195 (10) | 0.0434 (12) | 0.0223 (10) | 0.0000 (8) | 0.0050 (8) | −0.0081 (9) |
C1 | 0.0201 (12) | 0.0230 (13) | 0.0176 (12) | 0.0049 (10) | 0.0009 (9) | −0.0007 (9) |
C2 | 0.0212 (13) | 0.0352 (15) | 0.0184 (13) | 0.0025 (11) | 0.0008 (10) | −0.0056 (11) |
C3 | 0.0240 (14) | 0.0412 (17) | 0.0175 (13) | 0.0021 (12) | 0.0011 (10) | −0.0046 (11) |
C4 | 0.0250 (14) | 0.0374 (16) | 0.0170 (13) | 0.0017 (11) | 0.0022 (10) | −0.0023 (11) |
C5 | 0.0267 (15) | 0.0407 (17) | 0.0183 (13) | −0.0006 (12) | 0.0027 (11) | −0.0036 (11) |
C6 | 0.0278 (14) | 0.0333 (15) | 0.0179 (13) | −0.0010 (11) | 0.0021 (11) | −0.0019 (11) |
C7 | 0.0296 (16) | 0.0415 (18) | 0.0208 (14) | −0.0040 (13) | 0.0030 (11) | −0.0055 (12) |
C8 | 0.0339 (15) | 0.0285 (14) | 0.0166 (12) | −0.0016 (11) | 0.0057 (11) | 0.0000 (10) |
O3 | 0.071 (2) | 0.0338 (14) | 0.0509 (16) | 0.0139 (13) | −0.0236 (14) | −0.0094 (11) |
O4 | 0.0346 (13) | 0.0278 (12) | 0.0491 (14) | 0.0007 (9) | −0.0061 (10) | −0.0074 (10) |
O5 | 0.0199 (9) | 0.0378 (11) | 0.0163 (9) | 0.0069 (8) | 0.0043 (7) | 0.0063 (8) |
O6 | 0.0266 (11) | 0.0618 (15) | 0.0194 (10) | 0.0201 (10) | 0.0067 (8) | 0.0099 (9) |
C9 | 0.0215 (13) | 0.0272 (13) | 0.0150 (11) | 0.0059 (10) | 0.0026 (9) | 0.0041 (10) |
C10 | 0.0317 (15) | 0.0460 (18) | 0.0176 (13) | 0.0185 (13) | 0.0023 (11) | 0.0088 (12) |
C11 | 0.0391 (18) | 0.0432 (18) | 0.0203 (14) | 0.0160 (14) | −0.0031 (12) | 0.0037 (12) |
C12 | 0.0374 (17) | 0.0450 (18) | 0.0192 (14) | 0.0146 (14) | 0.0009 (12) | 0.0069 (12) |
C13 | 0.0344 (17) | 0.0450 (18) | 0.0224 (14) | 0.0124 (14) | −0.0029 (12) | 0.0044 (13) |
C14 | 0.0339 (16) | 0.0369 (16) | 0.0182 (13) | 0.0096 (12) | 0.0002 (11) | 0.0058 (11) |
C15 | 0.0347 (16) | 0.0355 (16) | 0.0233 (14) | 0.0133 (13) | 0.0000 (12) | 0.0060 (12) |
C16 | 0.0288 (14) | 0.0272 (14) | 0.0201 (13) | 0.0059 (11) | 0.0048 (11) | 0.0045 (10) |
O7 | 0.0519 (15) | 0.0337 (12) | 0.0303 (12) | 0.0144 (11) | −0.0068 (10) | −0.0057 (9) |
O8 | 0.0430 (13) | 0.0311 (11) | 0.0232 (10) | 0.0140 (9) | −0.0027 (9) | 0.0064 (8) |
O9 | 0.0376 (13) | 0.0256 (11) | 0.0585 (16) | 0.0041 (9) | −0.0138 (11) | 0.0070 (10) |
Geometric parameters (Å, º) top
Pr—O1 | 2.600 (2) | C7—H7B | 0.9700 |
Pr—O1i | 2.466 (2) | C8—O4 | 1.215 (4) |
Pr—O2 | 2.555 (2) | C8—O3 | 1.267 (4) |
Pr—O4ii | 2.451 (2) | O3—H3 | 0.8498 |
Pr—O5 | 2.644 (2) | O4—Prv | 2.451 (2) |
Pr—O5iii | 2.440 (2) | O5—C9 | 1.272 (3) |
Pr—O6 | 2.530 (2) | O5—Priii | 2.4397 (19) |
Pr—O8iv | 2.438 (2) | O6—C9 | 1.242 (3) |
Pr—O9 | 2.503 (2) | C9—C10 | 1.503 (4) |
Pr—C1 | 2.959 (3) | C10—C11 | 1.502 (4) |
Pr—C9 | 2.972 (3) | C10—H10A | 0.9700 |
O1—C1 | 1.286 (3) | C10—H10B | 0.9700 |
O1—Pri | 2.4661 (19) | C11—C12 | 1.515 (4) |
O2—C1 | 1.244 (3) | C11—H11A | 0.9700 |
C1—C2 | 1.502 (4) | C11—H11B | 0.9700 |
C2—C3 | 1.520 (4) | C12—C13 | 1.515 (4) |
C2—H2A | 0.9700 | C12—H12A | 0.9700 |
C2—H2B | 0.9700 | C12—H12B | 0.9700 |
C3—C4 | 1.520 (4) | C13—C14 | 1.518 (4) |
C3—H3A | 0.9700 | C13—H13A | 0.9700 |
C3—H3B | 0.9700 | C13—H13B | 0.9700 |
C4—C5 | 1.525 (4) | C14—C15 | 1.511 (4) |
C4—H4A | 0.9700 | C14—H14A | 0.9700 |
C4—H4B | 0.9700 | C14—H14B | 0.9700 |
C5—C6 | 1.520 (4) | C15—C16 | 1.515 (4) |
C5—H5A | 0.9700 | C15—H15A | 0.9700 |
C5—H5B | 0.9700 | C15—H15B | 0.9700 |
C6—C7 | 1.524 (4) | C16—O8 | 1.224 (4) |
C6—H6A | 0.9700 | C16—O7 | 1.271 (4) |
C6—H6B | 0.9700 | O8—Prvi | 2.438 (2) |
C7—C8 | 1.511 (4) | O9—H9A | 0.8200 |
C7—H7A | 0.9700 | O9—H9B | 0.8200 |
| | | |
O1—Pr—O1i | 66.82 (7) | C3—C4—H4B | 108.7 |
O1—Pr—O2 | 50.38 (7) | C5—C4—H4B | 108.7 |
O1—Pr—O4ii | 145.28 (8) | H4A—C4—H4B | 107.6 |
O1—Pr—O5 | 138.15 (7) | C6—C5—C4 | 112.7 (2) |
O1—Pr—O5iii | 124.79 (6) | C6—C5—H5A | 109.1 |
O1—Pr—O6 | 114.20 (7) | C4—C5—H5A | 109.1 |
O1—Pr—O8iv | 74.90 (8) | C6—C5—H5B | 109.1 |
O1—Pr—O9 | 71.26 (8) | C4—C5—H5B | 109.1 |
O1i—Pr—O2 | 115.40 (7) | H5A—C5—H5B | 107.8 |
O1i—Pr—O4ii | 84.72 (8) | C5—C6—C7 | 113.2 (2) |
O1i—Pr—O5 | 123.85 (6) | C5—C6—H6A | 108.9 |
O1i—Pr—O5iii | 154.05 (7) | C7—C6—H6A | 108.9 |
O1i—Pr—O6 | 74.68 (7) | C5—C6—H6B | 108.9 |
O1i—Pr—O8iv | 77.52 (7) | C7—C6—H6B | 108.9 |
O1i—Pr—O9 | 105.87 (9) | H6A—C6—H6B | 107.8 |
O2—Pr—O4ii | 141.63 (9) | C8—C7—C6 | 111.4 (3) |
O2—Pr—O5 | 113.09 (7) | C8—C7—H7A | 109.4 |
O2—Pr—O5iii | 75.04 (7) | C6—C7—H7A | 109.4 |
O2—Pr—O6 | 140.60 (8) | C8—C7—H7B | 109.4 |
O2—Pr—O8iv | 73.70 (8) | C6—C7—H7B | 109.4 |
O2—Pr—O9 | 69.77 (8) | H7A—C7—H7B | 108.0 |
O4ii—Pr—O5 | 74.11 (8) | O4—C8—O3 | 123.4 (3) |
O4ii—Pr—O5iii | 74.63 (8) | O4—C8—C7 | 120.9 (3) |
O4ii—Pr—O6 | 74.11 (9) | O3—C8—C7 | 115.7 (3) |
O4ii—Pr—O8iv | 80.01 (8) | C8—O3—H3 | 104.6 |
O4ii—Pr—O9 | 138.78 (8) | C8—O4—Prv | 155.0 (2) |
O5—Pr—O5iii | 65.57 (7) | C9—O5—Priii | 147.91 (17) |
O5—Pr—O6 | 49.77 (7) | C9—O5—Pr | 91.91 (15) |
O5—Pr—O8iv | 143.73 (7) | Priii—O5—Pr | 114.43 (7) |
O5—Pr—O9 | 66.91 (8) | C9—O6—Pr | 98.11 (16) |
O5iii—Pr—O6 | 113.30 (7) | O6—C9—O5 | 120.2 (2) |
O5iii—Pr—O8iv | 83.47 (8) | O6—C9—C10 | 119.8 (2) |
O5iii—Pr—O9 | 100.04 (9) | O5—C9—C10 | 120.0 (2) |
O6—Pr—O8iv | 143.34 (8) | O6—C9—Pr | 57.45 (14) |
O6—Pr—O9 | 70.85 (9) | O5—C9—Pr | 62.76 (13) |
O8iv—Pr—O9 | 140.85 (8) | C10—C9—Pr | 177.22 (19) |
O8iv—Pr—C1 | 71.52 (8) | C11—C10—C9 | 112.9 (2) |
O5iii—Pr—C1 | 99.27 (7) | C11—C10—H10A | 109.0 |
O4ii—Pr—C1 | 151.42 (8) | C9—C10—H10A | 109.0 |
O1i—Pr—C1 | 91.33 (7) | C11—C10—H10B | 109.0 |
O9—Pr—C1 | 69.43 (8) | C9—C10—H10B | 109.0 |
O6—Pr—C1 | 131.97 (8) | H10A—C10—H10B | 107.8 |
O2—Pr—C1 | 24.70 (7) | C10—C11—C12 | 113.8 (3) |
O1—Pr—C1 | 25.72 (7) | C10—C11—H11A | 108.8 |
O5—Pr—C1 | 129.55 (7) | C12—C11—H11A | 108.8 |
O8iv—Pr—C9 | 151.87 (8) | C10—C11—H11B | 108.8 |
O5iii—Pr—C9 | 89.70 (7) | C12—C11—H11B | 108.8 |
O4ii—Pr—C9 | 71.88 (9) | H11A—C11—H11B | 107.7 |
O1i—Pr—C9 | 98.77 (7) | C11—C12—C13 | 114.0 (3) |
O9—Pr—C9 | 67.20 (8) | C11—C12—H12A | 108.7 |
O6—Pr—C9 | 24.45 (7) | C13—C12—H12A | 108.7 |
O2—Pr—C9 | 130.66 (8) | C11—C12—H12B | 108.7 |
O1—Pr—C9 | 129.78 (7) | C13—C12—H12B | 108.7 |
O5—Pr—C9 | 25.33 (7) | H12A—C12—H12B | 107.6 |
C1—Pr—C9 | 136.61 (8) | C12—C13—C14 | 113.5 (3) |
C1—O1—Pri | 148.15 (17) | C12—C13—H13A | 108.9 |
C1—O1—Pr | 92.94 (15) | C14—C13—H13A | 108.9 |
Pri—O1—Pr | 113.18 (7) | C12—C13—H13B | 108.9 |
C1—O2—Pr | 96.15 (16) | C14—C13—H13B | 108.9 |
O2—C1—O1 | 120.3 (2) | H13A—C13—H13B | 107.7 |
O2—C1—C2 | 121.1 (2) | C15—C14—C13 | 112.4 (3) |
O1—C1—C2 | 118.6 (2) | C15—C14—H14A | 109.1 |
O2—C1—Pr | 59.15 (14) | C13—C14—H14A | 109.1 |
O1—C1—Pr | 61.34 (13) | C15—C14—H14B | 109.1 |
C2—C1—Pr | 177.0 (2) | C13—C14—H14B | 109.1 |
C1—C2—C3 | 115.0 (2) | H14A—C14—H14B | 107.9 |
C1—C2—H2A | 108.5 | C14—C15—C16 | 115.2 (2) |
C3—C2—H2A | 108.5 | C14—C15—H15A | 108.5 |
C1—C2—H2B | 108.5 | C16—C15—H15A | 108.5 |
C3—C2—H2B | 108.5 | C14—C15—H15B | 108.5 |
H2A—C2—H2B | 107.5 | C16—C15—H15B | 108.5 |
C2—C3—C4 | 112.0 (2) | H15A—C15—H15B | 107.5 |
C2—C3—H3A | 109.2 | O8—C16—O7 | 124.2 (3) |
C4—C3—H3A | 109.2 | O8—C16—C15 | 120.7 (3) |
C2—C3—H3B | 109.2 | O7—C16—C15 | 115.1 (3) |
C4—C3—H3B | 109.2 | C16—O8—Prvi | 148.01 (19) |
H3A—C3—H3B | 107.9 | Pr—O9—H9A | 137.7 |
C3—C4—C5 | 114.3 (2) | Pr—O9—H9B | 109.1 |
C3—C4—H4A | 108.7 | H9A—O9—H9B | 113.1 |
C5—C4—H4A | 108.7 | | |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x+1, y+1, z+1; (iii) −x+1, −y+1, −z+1; (iv) x−1, y, z−1; (v) x−1, y−1, z−1; (vi) x+1, y, z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O7vii | 0.85 | 1.67 | 2.441 (4) | 149 |
O9—H9A···O7v | 0.82 | 2.11 | 2.816 (4) | 144 |
O9—H9B···O3vi | 0.82 | 2.47 | 2.987 (4) | 122 |
Symmetry codes: (v) x−1, y−1, z−1; (vi) x+1, y, z+1; (vii) x−2, y−1, z−2. |