The crystal structure of the title compound, [Mn(ClCH
2COO)(phen)
2(H
2O)]ClO
4 (phen is 1,10-phenanthroline, C
12H
8N
2), contains monomeric [Mn(ClCH
2COO)(phen)
2(H
2O)]
+ cations and perchlorate anions. The manganese ion is coordinated by two chelating phen ligands [Mn—N 2.243 (3)-2.375 (4) Å], one water molecule [Mn—O 2.182 (3) Å] and a chloroacetate ligand [Mn—O 2.119 (3) Å] in a distorted octahedral geometry. Consolidation of the crystal structure is achieved by O—H
O hydrogen-bonding interactions between the coordinated water molecules and the uncoordinated O atom of the chloroacetate ligand.
Supporting information
CCDC reference: 189874
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.008 Å
- R factor = 0.055
- wR factor = 0.161
- Data-to-parameter ratio = 12.2
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level C:
PLAT_731 Alert C Bond Calc 0.84(5), Rep 0.84(2) .... 2.50 s.u-Ratio
O1 -H1C 1.555 1.555
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: XPREP in SHELXTL (Sheldrick, 1997); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Aqua(chloroacetato)bis(1,10-phenanthroline-N,
N')manganese(II) perchlorate
top
Crystal data top
[Mn(C2H2ClO2)(C12H8N2)2(H2O)]ClO4 | Z = 2 |
Mr = 626.30 | F(000) = 638 |
Triclinic, P1 | Dx = 1.618 Mg m−3 |
a = 9.4884 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 9.6935 (5) Å | Cell parameters from 3298 reflections |
c = 15.2244 (8) Å | θ = 1.4–25.1° |
α = 74.715 (2)° | µ = 0.78 mm−1 |
β = 78.456 (1)° | T = 293 K |
γ = 73.955 (1)° | Block, yellow–green |
V = 1285.84 (11) Å3 | 0.70 × 0.24 × 0.20 mm |
Data collection top
Siemens SMART CCD diffractometer | 4509 independent reflections |
Radiation source: fine-focus sealed tube | 3229 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
ω scans | θmax = 25.1°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.615, Tmax = 0.856 | k = −11→7 |
6697 measured reflections | l = −16→18 |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.161 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
4509 reflections | (Δ/σ)max < 0.001 |
369 parameters | Δρmax = 0.60 e Å−3 |
1 restraint | Δρmin = −0.73 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 | |
Mn | 0.08530 (7) | 0.04280 (6) | 0.20919 (4) | 0.0417 (2) | |
O1 | −0.0912 (4) | −0.0224 (4) | 0.1695 (3) | 0.0535 (8) | |
H1B | −0.094 (6) | −0.035 (6) | 0.114 (4) | 0.071 (17)* | |
H1C | −0.127 (6) | −0.089 (5) | 0.206 (3) | 0.09 (2)* | |
O2 | 0.2535 (3) | −0.0612 (3) | 0.1171 (2) | 0.0532 (8) | |
O3 | 0.1359 (4) | 0.0548 (4) | −0.0036 (2) | 0.0624 (9) | |
O4 | 0.3465 (7) | 0.1912 (7) | 0.7630 (4) | 0.172 (3) | |
O5 | 0.3220 (7) | 0.4270 (6) | 0.6904 (4) | 0.137 (2) | |
O6 | 0.1546 (5) | 0.3064 (7) | 0.6810 (4) | 0.1212 (18) | |
O7 | 0.3937 (5) | 0.2548 (7) | 0.6054 (3) | 0.1171 (17) | |
N1 | −0.0848 (4) | 0.0710 (4) | 0.3444 (2) | 0.0492 (9) | |
N2 | 0.1559 (4) | −0.1507 (4) | 0.3236 (2) | 0.0453 (8) | |
N3 | −0.0112 (4) | 0.2811 (4) | 0.1514 (2) | 0.0469 (9) | |
N4 | 0.2510 (4) | 0.1693 (4) | 0.2157 (2) | 0.0447 (8) | |
C1 | −0.2003 (5) | 0.1820 (6) | 0.3571 (4) | 0.0613 (13) | |
H1A | −0.2079 | 0.2703 | 0.3134 | 0.074* | |
C2 | −0.3109 (6) | 0.1723 (7) | 0.4329 (4) | 0.0724 (16) | |
H2A | −0.3893 | 0.2528 | 0.4400 | 0.087* | |
C3 | −0.3012 (6) | 0.0429 (8) | 0.4958 (4) | 0.0725 (16) | |
H3A | −0.3762 | 0.0334 | 0.5451 | 0.087* | |
C4 | −0.1817 (6) | −0.0750 (6) | 0.4878 (3) | 0.0596 (13) | |
C5 | −0.1592 (7) | −0.2140 (8) | 0.5535 (3) | 0.0746 (17) | |
H5A | −0.2328 | −0.2305 | 0.6028 | 0.089* | |
C6 | −0.0363 (7) | −0.3193 (7) | 0.5457 (3) | 0.0738 (16) | |
H6A | −0.0235 | −0.4054 | 0.5912 | 0.089* | |
C7 | 0.0758 (6) | −0.3031 (5) | 0.4691 (3) | 0.0569 (12) | |
C8 | 0.2082 (7) | −0.4091 (6) | 0.4581 (4) | 0.0675 (14) | |
H8A | 0.2260 | −0.4965 | 0.5022 | 0.081* | |
C9 | 0.3103 (6) | −0.3851 (5) | 0.3836 (4) | 0.0669 (14) | |
H9A | 0.3995 | −0.4544 | 0.3769 | 0.080* | |
C10 | 0.2803 (5) | −0.2551 (5) | 0.3168 (3) | 0.0536 (11) | |
H10A | 0.3505 | −0.2405 | 0.2652 | 0.064* | |
C11 | 0.0558 (5) | −0.1718 (5) | 0.3996 (3) | 0.0457 (10) | |
C12 | −0.0730 (5) | −0.0556 (5) | 0.4101 (3) | 0.0477 (11) | |
C13 | −0.1396 (5) | 0.3362 (5) | 0.1187 (3) | 0.0584 (12) | |
H13A | −0.1928 | 0.2708 | 0.1153 | 0.070* | |
C14 | −0.1992 (6) | 0.4851 (6) | 0.0894 (4) | 0.0683 (14) | |
H14A | −0.2905 | 0.5181 | 0.0680 | 0.082* | |
C15 | −0.1221 (7) | 0.5823 (6) | 0.0924 (4) | 0.0725 (16) | |
H15A | −0.1602 | 0.6829 | 0.0727 | 0.087* | |
C16 | 0.0165 (6) | 0.5300 (5) | 0.1256 (3) | 0.0605 (13) | |
C17 | 0.1080 (8) | 0.6233 (6) | 0.1277 (4) | 0.0802 (18) | |
H17A | 0.0745 | 0.7247 | 0.1088 | 0.096* | |
C18 | 0.2395 (8) | 0.5686 (6) | 0.1558 (4) | 0.0777 (17) | |
H18A | 0.2971 | 0.6325 | 0.1552 | 0.093* | |
C19 | 0.2959 (6) | 0.4130 (6) | 0.1873 (3) | 0.0613 (13) | |
C20 | 0.4342 (6) | 0.3482 (7) | 0.2168 (4) | 0.0721 (16) | |
H19A | 0.4960 | 0.4070 | 0.2182 | 0.086* | |
C21 | 0.4787 (6) | 0.1999 (7) | 0.2434 (4) | 0.0682 (14) | |
H20A | 0.5710 | 0.1567 | 0.2628 | 0.082* | |
C22 | 0.3846 (5) | 0.1118 (6) | 0.2413 (3) | 0.0532 (11) | |
H21A | 0.4169 | 0.0100 | 0.2585 | 0.064* | |
C23 | 0.2075 (5) | 0.3174 (5) | 0.1873 (3) | 0.0473 (11) | |
C24 | 0.0659 (5) | 0.3784 (4) | 0.1546 (3) | 0.0471 (10) | |
C25 | 0.3697 (5) | −0.0930 (6) | −0.0328 (4) | 0.0634 (13) | |
H25A | 0.4083 | −0.0129 | −0.0742 | 0.076* | |
H25B | 0.3310 | −0.1380 | −0.0697 | 0.076* | |
C26 | 0.2428 (5) | −0.0285 (4) | 0.0329 (3) | 0.0442 (10) | |
Cl1 | 0.51505 (18) | −0.22189 (19) | 0.01526 (13) | 0.1000 (6) | |
Cl2 | 0.30539 (13) | 0.29146 (14) | 0.68438 (9) | 0.0637 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn | 0.0448 (4) | 0.0290 (3) | 0.0477 (4) | −0.0076 (3) | −0.0059 (3) | −0.0043 (3) |
O1 | 0.058 (2) | 0.056 (2) | 0.051 (2) | −0.0212 (16) | −0.0059 (16) | −0.0131 (17) |
O2 | 0.0586 (19) | 0.0505 (18) | 0.0487 (18) | −0.0081 (15) | −0.0056 (14) | −0.0140 (15) |
O3 | 0.0540 (19) | 0.059 (2) | 0.064 (2) | −0.0002 (17) | −0.0081 (16) | −0.0098 (17) |
O4 | 0.139 (5) | 0.159 (6) | 0.114 (4) | 0.043 (4) | −0.009 (4) | 0.055 (4) |
O5 | 0.151 (5) | 0.111 (4) | 0.165 (5) | −0.068 (4) | 0.039 (4) | −0.064 (4) |
O6 | 0.061 (3) | 0.171 (5) | 0.133 (4) | −0.022 (3) | −0.011 (3) | −0.045 (4) |
O7 | 0.098 (3) | 0.149 (5) | 0.108 (4) | −0.027 (3) | 0.021 (3) | −0.064 (3) |
N1 | 0.048 (2) | 0.050 (2) | 0.052 (2) | −0.0094 (18) | −0.0050 (17) | −0.0182 (18) |
N2 | 0.052 (2) | 0.040 (2) | 0.044 (2) | −0.0139 (17) | −0.0075 (16) | −0.0048 (16) |
N3 | 0.051 (2) | 0.0320 (18) | 0.052 (2) | −0.0078 (16) | −0.0043 (17) | −0.0036 (16) |
N4 | 0.047 (2) | 0.043 (2) | 0.046 (2) | −0.0160 (16) | 0.0019 (16) | −0.0143 (16) |
C1 | 0.057 (3) | 0.066 (3) | 0.065 (3) | −0.008 (3) | −0.011 (2) | −0.026 (3) |
C2 | 0.051 (3) | 0.097 (5) | 0.074 (4) | −0.003 (3) | −0.002 (3) | −0.046 (4) |
C3 | 0.069 (4) | 0.109 (5) | 0.050 (3) | −0.032 (3) | 0.006 (3) | −0.034 (3) |
C4 | 0.061 (3) | 0.084 (4) | 0.046 (3) | −0.031 (3) | 0.002 (2) | −0.027 (3) |
C5 | 0.092 (4) | 0.103 (5) | 0.040 (3) | −0.056 (4) | 0.009 (3) | −0.013 (3) |
C6 | 0.098 (5) | 0.087 (4) | 0.044 (3) | −0.048 (4) | −0.006 (3) | −0.002 (3) |
C7 | 0.078 (3) | 0.055 (3) | 0.044 (3) | −0.031 (3) | −0.014 (2) | −0.002 (2) |
C8 | 0.092 (4) | 0.048 (3) | 0.062 (3) | −0.023 (3) | −0.029 (3) | 0.008 (2) |
C9 | 0.077 (4) | 0.045 (3) | 0.074 (4) | −0.007 (3) | −0.028 (3) | 0.000 (3) |
C10 | 0.059 (3) | 0.042 (3) | 0.055 (3) | −0.009 (2) | −0.010 (2) | −0.004 (2) |
C11 | 0.056 (3) | 0.048 (3) | 0.039 (2) | −0.022 (2) | −0.009 (2) | −0.0066 (19) |
C12 | 0.054 (3) | 0.061 (3) | 0.038 (2) | −0.028 (2) | −0.0046 (19) | −0.014 (2) |
C13 | 0.057 (3) | 0.044 (3) | 0.067 (3) | −0.006 (2) | −0.010 (2) | −0.006 (2) |
C14 | 0.064 (3) | 0.049 (3) | 0.073 (3) | 0.006 (3) | −0.008 (3) | −0.003 (3) |
C15 | 0.084 (4) | 0.033 (3) | 0.074 (4) | 0.010 (3) | 0.007 (3) | −0.005 (2) |
C16 | 0.081 (4) | 0.034 (2) | 0.056 (3) | −0.013 (2) | 0.018 (3) | −0.014 (2) |
C17 | 0.112 (5) | 0.039 (3) | 0.088 (4) | −0.027 (3) | 0.016 (4) | −0.022 (3) |
C18 | 0.110 (5) | 0.056 (3) | 0.080 (4) | −0.050 (4) | 0.018 (4) | −0.029 (3) |
C19 | 0.071 (3) | 0.061 (3) | 0.061 (3) | −0.035 (3) | 0.017 (3) | −0.029 (3) |
C20 | 0.070 (4) | 0.096 (5) | 0.070 (3) | −0.048 (3) | 0.013 (3) | −0.039 (3) |
C21 | 0.054 (3) | 0.095 (5) | 0.064 (3) | −0.025 (3) | 0.000 (2) | −0.031 (3) |
C22 | 0.048 (3) | 0.057 (3) | 0.056 (3) | −0.012 (2) | −0.001 (2) | −0.019 (2) |
C23 | 0.060 (3) | 0.042 (2) | 0.043 (2) | −0.023 (2) | 0.011 (2) | −0.0153 (19) |
C24 | 0.059 (3) | 0.034 (2) | 0.044 (2) | −0.013 (2) | 0.008 (2) | −0.0114 (19) |
C25 | 0.056 (3) | 0.070 (3) | 0.065 (3) | −0.003 (3) | −0.009 (2) | −0.029 (3) |
C26 | 0.048 (3) | 0.033 (2) | 0.053 (3) | −0.012 (2) | −0.003 (2) | −0.0118 (19) |
Cl1 | 0.0707 (10) | 0.0807 (11) | 0.1137 (13) | 0.0112 (8) | −0.0033 (9) | 0.0000 (9) |
Cl2 | 0.0574 (7) | 0.0595 (8) | 0.0609 (7) | −0.0106 (6) | −0.0037 (6) | 0.0024 (6) |
Geometric parameters (Å, º) top
Mn—O2 | 2.119 (3) | C6—H6A | 0.9300 |
Mn—O1 | 2.182 (3) | C7—C8 | 1.398 (7) |
Mn—N3 | 2.243 (3) | C7—C11 | 1.418 (6) |
Mn—N2 | 2.248 (3) | C8—C9 | 1.351 (8) |
Mn—N4 | 2.275 (3) | C8—H8A | 0.9300 |
Mn—N1 | 2.375 (4) | C9—C10 | 1.394 (6) |
O1—H1B | 0.89 (5) | C9—H9A | 0.9300 |
O1—H1C | 0.84 (2) | C10—H10A | 0.9300 |
O2—C26 | 1.255 (5) | C11—C12 | 1.429 (6) |
O3—C26 | 1.235 (5) | C13—C14 | 1.383 (7) |
O4—Cl2 | 1.376 (5) | C13—H13A | 0.9300 |
O5—Cl2 | 1.394 (5) | C14—C15 | 1.357 (8) |
O6—Cl2 | 1.408 (4) | C14—H14A | 0.9300 |
O7—Cl2 | 1.390 (4) | C15—C16 | 1.417 (8) |
N1—C1 | 1.330 (6) | C15—H15A | 0.9300 |
N1—C12 | 1.357 (6) | C16—C24 | 1.390 (6) |
N2—C10 | 1.332 (6) | C16—C17 | 1.425 (8) |
N2—C11 | 1.351 (5) | C17—C18 | 1.324 (8) |
N3—C13 | 1.326 (6) | C17—H17A | 0.9300 |
N3—C24 | 1.360 (5) | C18—C19 | 1.437 (8) |
N4—C22 | 1.328 (6) | C18—H18A | 0.9300 |
N4—C23 | 1.355 (5) | C19—C20 | 1.397 (8) |
C1—C2 | 1.398 (7) | C19—C23 | 1.411 (6) |
C1—H1A | 0.9300 | C20—C21 | 1.354 (8) |
C2—C3 | 1.355 (8) | C20—H19A | 0.9300 |
C2—H2A | 0.9300 | C21—C22 | 1.405 (7) |
C3—C4 | 1.382 (8) | C21—H20A | 0.9300 |
C3—H3A | 0.9300 | C22—H21A | 0.9300 |
C4—C12 | 1.415 (6) | C23—C24 | 1.441 (6) |
C4—C5 | 1.442 (8) | C25—C26 | 1.507 (6) |
C5—C6 | 1.329 (8) | C25—Cl1 | 1.723 (5) |
C5—H5A | 0.9300 | C25—H25A | 0.9700 |
C6—C7 | 1.419 (7) | C25—H25B | 0.9700 |
| | | |
O2—Mn—O1 | 94.08 (13) | N2—C10—H10A | 118.5 |
O2—Mn—N3 | 113.93 (12) | C9—C10—H10A | 118.5 |
O1—Mn—N3 | 91.41 (13) | N2—C11—C7 | 122.3 (4) |
O2—Mn—N2 | 88.77 (13) | N2—C11—C12 | 118.1 (4) |
O1—Mn—N2 | 100.51 (13) | C7—C11—C12 | 119.6 (4) |
N3—Mn—N2 | 153.65 (13) | N1—C12—C4 | 122.5 (5) |
O2—Mn—N4 | 85.87 (12) | N1—C12—C11 | 117.9 (4) |
O1—Mn—N4 | 162.90 (13) | C4—C12—C11 | 119.7 (4) |
N3—Mn—N4 | 73.13 (13) | N3—C13—C14 | 124.0 (5) |
N2—Mn—N4 | 96.59 (13) | N3—C13—H13A | 118.0 |
O2—Mn—N1 | 159.23 (13) | C14—C13—H13A | 118.0 |
O1—Mn—N1 | 83.81 (13) | C15—C14—C13 | 118.9 (5) |
N3—Mn—N1 | 86.81 (13) | C15—C14—H14A | 120.5 |
N2—Mn—N1 | 71.41 (13) | C13—C14—H14A | 120.5 |
N4—Mn—N1 | 102.14 (12) | C14—C15—C16 | 119.7 (5) |
Mn—O1—H1B | 126 (3) | C14—C15—H15A | 120.1 |
Mn—O1—H1C | 118 (4) | C16—C15—H15A | 120.1 |
H1B—O1—H1C | 104 (5) | C24—C16—C15 | 117.0 (5) |
C26—O2—Mn | 119.9 (3) | C24—C16—C17 | 119.3 (5) |
C1—N1—C12 | 117.7 (4) | C15—C16—C17 | 123.6 (5) |
C1—N1—Mn | 128.9 (3) | C18—C17—C16 | 121.3 (5) |
C12—N1—Mn | 112.4 (3) | C18—C17—H17A | 119.3 |
C10—N2—C11 | 118.0 (4) | C16—C17—H17A | 119.3 |
C10—N2—Mn | 124.4 (3) | C17—C18—C19 | 121.8 (5) |
C11—N2—Mn | 116.9 (3) | C17—C18—H18A | 119.1 |
C13—N3—C24 | 117.2 (4) | C19—C18—H18A | 119.1 |
C13—N3—Mn | 126.1 (3) | C20—C19—C23 | 116.9 (5) |
C24—N3—Mn | 116.6 (3) | C20—C19—C18 | 124.6 (5) |
C22—N4—C23 | 118.4 (4) | C23—C19—C18 | 118.4 (5) |
C22—N4—Mn | 126.5 (3) | C21—C20—C19 | 120.2 (5) |
C23—N4—Mn | 115.1 (3) | C21—C20—H19A | 119.9 |
N1—C1—C2 | 123.2 (5) | C19—C20—H19A | 119.9 |
N1—C1—H1A | 118.4 | C20—C21—C22 | 119.5 (5) |
C2—C1—H1A | 118.4 | C20—C21—H20A | 120.2 |
C3—C2—C1 | 118.4 (5) | C22—C21—H20A | 120.2 |
C3—C2—H2A | 120.8 | N4—C22—C21 | 122.1 (5) |
C1—C2—H2A | 120.8 | N4—C22—H21A | 118.9 |
C2—C3—C4 | 121.1 (5) | C21—C22—H21A | 118.9 |
C2—C3—H3A | 119.5 | N4—C23—C19 | 122.8 (5) |
C4—C3—H3A | 119.5 | N4—C23—C24 | 118.1 (4) |
C3—C4—C12 | 117.1 (5) | C19—C23—C24 | 119.2 (4) |
C3—C4—C5 | 124.7 (5) | N3—C24—C16 | 123.2 (5) |
C12—C4—C5 | 118.2 (5) | N3—C24—C23 | 116.8 (4) |
C6—C5—C4 | 121.9 (5) | C16—C24—C23 | 119.9 (4) |
C6—C5—H5A | 119.1 | C26—C25—Cl1 | 116.7 (4) |
C4—C5—H5A | 119.1 | C26—C25—H25A | 108.1 |
C5—C6—C7 | 121.3 (5) | Cl1—C25—H25A | 108.1 |
C5—C6—H6A | 119.3 | C26—C25—H25B | 108.1 |
C7—C6—H6A | 119.3 | Cl1—C25—H25B | 108.1 |
C8—C7—C11 | 117.0 (4) | H25A—C25—H25B | 107.3 |
C8—C7—C6 | 123.8 (5) | O3—C26—O2 | 126.1 (4) |
C11—C7—C6 | 119.2 (5) | O3—C26—C25 | 114.7 (4) |
C9—C8—C7 | 120.3 (5) | O2—C26—C25 | 119.2 (4) |
C9—C8—H8A | 119.8 | O4—Cl2—O7 | 112.4 (4) |
C7—C8—H8A | 119.8 | O4—Cl2—O5 | 107.3 (5) |
C8—C9—C10 | 119.1 (5) | O7—Cl2—O5 | 108.2 (3) |
C8—C9—H9A | 120.4 | O4—Cl2—O6 | 109.6 (4) |
C10—C9—H9A | 120.4 | O7—Cl2—O6 | 111.6 (3) |
N2—C10—C9 | 123.0 (5) | O5—Cl2—O6 | 107.6 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1B···O3i | 0.89 (5) | 1.87 (6) | 2.753 (5) | 170 (5) |
Symmetry code: (i) −x, −y, −z. |