The asymmetric unit of the title polymer, [ZnNi
2(C
9H
3O
6)
2(H
2O)
12]
n, contains one Zn
II atom on a twofold rotation axis and one Ni
II atom in a general position. Benzene-1,3,5-tricarboxylate anions bridge the Zn
II and Co
II atoms in two different coordination modes, forming a one-dimensional polymeric linear chain structure; the chains are further linked by O—H
O hydrogen bonds, forming a three-dimensional network. One anion is in a general position and bridges two Ni
II atoms, with the third carboxylate group uncoordinated; the other lies on the same twofold rotation axis as the Zn
II atom, which it chelates while simultaneously coordinating two Ni
II atoms in monodentate fashion.
Supporting information
CCDC reference: 628015
Key indicators
- Single-crystal X-ray study
- T = 113 K
- Mean (C-C) = 0.004 Å
- R factor = 0.025
- wR factor = 0.054
- Data-to-parameter ratio = 16.6
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio
PLAT417_ALERT_2_C Short Inter D-H..H-D H10B .. H12A .. 2.14 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B .. O3 .. 2.64 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12A .. O7 .. 2.64 Ang.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.21 Ratio
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.01
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 28.68
From the CIF: _reflns_number_total 3463
Count of symmetry unique reflns 1819
Completeness (_total/calc) 190.38%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1644
Fraction of Friedel pairs measured 0.904
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
9 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
6 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.
catena-Poly[[dodecaaqua(µ
3-benzene-1,3,5-
tricarboxylato)dinickel(II)zinc(II)]-µ-benzene-1,3,5-tricarboxylato]
top
Crystal data top
[ZnNi2(C9H3O6)2(H2O)12] | F(000) = 832 |
Mr = 813.21 | Dx = 2.002 Mg m−3 |
Monoclinic, C2 | Mo Kα radiation, λ = 0.71070 Å |
a = 17.354 (2) Å | Cell parameters from 2231 reflections |
b = 12.9180 (14) Å | θ = 2.0–28.7° |
c = 6.4764 (10) Å | µ = 2.37 mm−1 |
β = 111.685 (4)° | T = 113 K |
V = 1349.1 (3) Å3 | Block, colorless |
Z = 2 | 0.22 × 0.16 × 0.12 mm |
Data collection top
Rigaku Saturn diffractometer | 3463 independent reflections |
Radiation source: rotating anode | 3025 reflections with I > 2σ(I) |
Confocal monochromator | Rint = 0.039 |
Detector resolution: 7.31 pixels mm-1 | θmax = 28.7°, θmin = 2.0° |
ω scans | h = −23→23 |
Absorption correction: multi-scan (Jacobson, 1998) | k = −17→17 |
Tmin = 0.608, Tmax = 0.764 | l = −8→8 |
8938 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.025 | w = 1/[σ2(Fo2) + (0.0159P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.054 | (Δ/σ)max = 0.001 |
S = 0.98 | Δρmax = 0.45 e Å−3 |
3463 reflections | Δρmin = −0.40 e Å−3 |
209 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.0125 (4) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), 1648 Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.000 (14) |
Special details top
Experimental. IR (KBr, ν cm-1): 3449, 1617, 1520, 1474, 1437, 1372, 719 |
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 | |
Ni1 | 0.258412 (19) | 0.73689 (2) | 0.22861 (5) | 0.00527 (8) | |
Zn1 | 0.0000 | 0.02421 (3) | 0.0000 | 0.01056 (11) | |
O1 | 0.35297 (11) | 0.83991 (13) | 0.2986 (3) | 0.0088 (4) | |
O2 | 0.28469 (11) | 0.98453 (13) | 0.1456 (3) | 0.0097 (4) | |
O3 | 0.56898 (13) | 1.32368 (15) | 0.5742 (3) | 0.0209 (5) | |
O4 | 0.15815 (11) | 0.64398 (14) | 0.1669 (3) | 0.0082 (4) | |
O5 | 0.21708 (11) | 0.49879 (14) | 0.3484 (3) | 0.0106 (4) | |
O6 | 0.06569 (11) | 0.16737 (14) | 0.1102 (3) | 0.0106 (4) | |
O7 | 0.23541 (11) | 0.80243 (15) | 0.4971 (3) | 0.0124 (4) | |
H7A | 0.2519 | 0.8635 | 0.5399 | 0.019* | |
H7B | 0.2157 | 0.7678 | 0.5778 | 0.019* | |
O8 | 0.34087 (11) | 0.62779 (14) | 0.4276 (3) | 0.0100 (4) | |
H8A | 0.3059 | 0.5795 | 0.4110 | 0.015* | |
H8B | 0.3635 | 0.6465 | 0.5626 | 0.015* | |
O9 | 0.27741 (11) | 0.67585 (14) | −0.0499 (3) | 0.0135 (4) | |
H9A | 0.3258 | 0.6824 | −0.0522 | 0.020* | |
H9B | 0.2577 | 0.6168 | −0.1005 | 0.020* | |
O10 | 0.17681 (11) | 0.84111 (14) | 0.0150 (3) | 0.0091 (4) | |
H10A | 0.1553 | 0.8235 | −0.1209 | 0.014* | |
H10B | 0.2118 | 0.8898 | 0.0361 | 0.014* | |
O11 | −0.05812 (11) | 0.01901 (15) | 0.2353 (3) | 0.0143 (4) | |
H11A | −0.0794 | 0.0648 | 0.2922 | 0.021* | |
H11B | −0.0549 | −0.0358 | 0.3106 | 0.021* | |
O12 | 0.08357 (13) | −0.07178 (17) | 0.2079 (3) | 0.0237 (5) | |
H12A | 0.1149 | −0.1096 | 0.1652 | 0.036* | |
H12B | 0.0737 | −0.1038 | 0.3102 | 0.036* | |
C1 | 0.42702 (16) | 0.99745 (19) | 0.3907 (4) | 0.0057 (5) | |
C2 | 0.42687 (17) | 1.1051 (2) | 0.3914 (4) | 0.0075 (6) | |
H2 | 0.3767 | 1.1416 | 0.3175 | 0.011* | |
C3 | 0.5000 | 1.1597 (3) | 0.5000 | 0.0081 (8) | |
C4 | 0.5000 | 0.9450 (3) | 0.5000 | 0.0068 (7) | |
H4 | 0.5000 | 0.8715 | 0.5000 | 0.010* | |
C5 | 0.34880 (15) | 0.9364 (2) | 0.2699 (4) | 0.0076 (5) | |
C6 | 0.5000 | 1.2756 (3) | 0.5000 | 0.0117 (9) | |
C7 | 0.07372 (16) | 0.49353 (19) | 0.1069 (4) | 0.0064 (5) | |
C8 | 0.07329 (16) | 0.3861 (2) | 0.1084 (4) | 0.0063 (5) | |
H8 | 0.1232 | 0.3493 | 0.1838 | 0.009* | |
C9 | 0.0000 | 0.3323 (3) | 0.0000 | 0.0067 (7) | |
C10 | 0.0000 | 0.5469 (3) | 0.0000 | 0.0074 (7) | |
H10 | 0.0000 | 0.6205 | 0.0000 | 0.011* | |
C11 | 0.15575 (16) | 0.5495 (2) | 0.2156 (4) | 0.0075 (5) | |
C12 | 0.0000 | 0.2182 (3) | 0.0000 | 0.0072 (8) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni1 | 0.00359 (14) | 0.00308 (15) | 0.00875 (16) | −0.00037 (14) | 0.00181 (11) | −0.00049 (14) |
Zn1 | 0.0098 (2) | 0.0072 (2) | 0.0146 (2) | 0.000 | 0.00444 (18) | 0.000 |
O1 | 0.0079 (9) | 0.0051 (9) | 0.0132 (10) | −0.0009 (7) | 0.0037 (8) | 0.0007 (8) |
O2 | 0.0060 (9) | 0.0101 (10) | 0.0112 (10) | −0.0006 (7) | 0.0010 (8) | 0.0021 (7) |
O3 | 0.0280 (13) | 0.0103 (11) | 0.0125 (11) | −0.0058 (10) | −0.0063 (9) | 0.0010 (9) |
O4 | 0.0069 (9) | 0.0042 (9) | 0.0130 (10) | −0.0006 (7) | 0.0030 (8) | 0.0009 (8) |
O5 | 0.0070 (9) | 0.0096 (10) | 0.0135 (10) | 0.0004 (7) | 0.0018 (8) | 0.0022 (8) |
O6 | 0.0079 (10) | 0.0059 (9) | 0.0155 (10) | 0.0013 (8) | 0.0014 (8) | 0.0018 (8) |
O7 | 0.0156 (10) | 0.0098 (10) | 0.0140 (10) | −0.0030 (8) | 0.0078 (8) | −0.0030 (8) |
O8 | 0.0072 (10) | 0.0081 (10) | 0.0125 (10) | −0.0024 (8) | 0.0010 (8) | −0.0018 (9) |
O9 | 0.0072 (9) | 0.0096 (10) | 0.0266 (12) | −0.0035 (8) | 0.0095 (9) | −0.0067 (9) |
O10 | 0.0073 (9) | 0.0077 (10) | 0.0112 (10) | −0.0007 (8) | 0.0021 (8) | 0.0002 (8) |
O11 | 0.0203 (10) | 0.0074 (9) | 0.0200 (10) | 0.0043 (9) | 0.0132 (8) | 0.0005 (9) |
O12 | 0.0287 (13) | 0.0262 (13) | 0.0242 (12) | 0.0191 (11) | 0.0190 (10) | 0.0135 (11) |
C1 | 0.0061 (12) | 0.0081 (13) | 0.0029 (12) | −0.0016 (9) | 0.0016 (10) | 0.0000 (9) |
C2 | 0.0101 (14) | 0.0082 (14) | 0.0045 (14) | 0.0009 (11) | 0.0032 (11) | 0.0010 (11) |
C3 | 0.0118 (19) | 0.010 (2) | 0.0024 (17) | 0.000 | 0.0024 (15) | 0.000 |
C4 | 0.0121 (18) | 0.0029 (16) | 0.0084 (18) | 0.000 | 0.0076 (14) | 0.000 |
C5 | 0.0085 (12) | 0.0090 (13) | 0.0082 (13) | 0.0005 (10) | 0.0064 (10) | −0.0018 (11) |
C6 | 0.017 (2) | 0.0082 (19) | 0.0044 (19) | 0.000 | −0.0018 (16) | 0.000 |
C7 | 0.0076 (12) | 0.0077 (12) | 0.0049 (13) | −0.0021 (10) | 0.0036 (10) | −0.0005 (10) |
C8 | 0.0066 (12) | 0.0090 (13) | 0.0041 (13) | −0.0006 (10) | 0.0031 (10) | 0.0007 (10) |
C9 | 0.0085 (18) | 0.0068 (18) | 0.0078 (18) | 0.000 | 0.0065 (15) | 0.000 |
C10 | 0.0140 (19) | 0.0034 (18) | 0.0084 (18) | 0.000 | 0.0082 (15) | 0.000 |
C11 | 0.0080 (12) | 0.0083 (13) | 0.0067 (13) | 0.0006 (10) | 0.0034 (10) | −0.0004 (10) |
C12 | 0.0060 (16) | 0.008 (2) | 0.0085 (18) | 0.000 | 0.0038 (14) | 0.000 |
Geometric parameters (Å, º) top
Ni1—O4 | 2.0282 (19) | O10—H10B | 0.8499 |
Ni1—O1 | 2.0296 (18) | O11—H11A | 0.8499 |
Ni1—O10 | 2.0697 (18) | O11—H11B | 0.8500 |
Ni1—O8 | 2.0815 (18) | O12—H12A | 0.8500 |
Ni1—O7 | 2.1007 (18) | O12—H12B | 0.8500 |
Ni1—O9 | 2.1030 (18) | C1—C4 | 1.379 (3) |
Zn1—O12 | 2.003 (2) | C1—C2 | 1.391 (4) |
Zn1—O12i | 2.003 (2) | C1—C5 | 1.514 (3) |
Zn1—O11i | 2.1166 (19) | C2—C3 | 1.394 (3) |
Zn1—O11 | 2.1166 (19) | C2—H2 | 0.9500 |
Zn1—O6 | 2.1512 (18) | C3—C2ii | 1.394 (3) |
Zn1—O6i | 2.1512 (18) | C3—C6 | 1.496 (6) |
O1—C5 | 1.259 (3) | C4—C1ii | 1.379 (3) |
O2—C5 | 1.269 (3) | C4—H4 | 0.9500 |
O3—C6 | 1.275 (3) | C6—O3ii | 1.275 (3) |
O4—C11 | 1.265 (3) | C7—C8 | 1.387 (3) |
O5—C11 | 1.275 (3) | C7—C10 | 1.392 (3) |
O6—C12 | 1.280 (2) | C7—C11 | 1.518 (3) |
O7—H7A | 0.8500 | C8—C9 | 1.391 (3) |
O7—H7B | 0.8500 | C8—H8 | 0.9500 |
O8—H8A | 0.8499 | C9—C8i | 1.391 (3) |
O8—H8B | 0.8500 | C9—C12 | 1.474 (5) |
O9—H9A | 0.8498 | C10—C7i | 1.392 (3) |
O9—H9B | 0.8499 | C10—H10 | 0.9500 |
O10—H10A | 0.8499 | C12—O6i | 1.280 (2) |
| | | |
O4—Ni1—O1 | 174.81 (8) | H10A—O10—H10B | 112.2 |
O4—Ni1—O10 | 85.87 (7) | Zn1—O11—H11A | 133.5 |
O1—Ni1—O10 | 91.13 (7) | Zn1—O11—H11B | 119.4 |
O4—Ni1—O8 | 93.71 (8) | H11A—O11—H11B | 106.2 |
O1—Ni1—O8 | 89.52 (7) | Zn1—O12—H12A | 121.9 |
O10—Ni1—O8 | 176.73 (8) | Zn1—O12—H12B | 121.4 |
O4—Ni1—O7 | 89.42 (8) | H12A—O12—H12B | 108.1 |
O1—Ni1—O7 | 86.34 (7) | C4—C1—C2 | 119.5 (3) |
O10—Ni1—O7 | 89.93 (7) | C4—C1—C5 | 119.2 (2) |
O8—Ni1—O7 | 93.30 (7) | C2—C1—C5 | 121.3 (2) |
O4—Ni1—O9 | 90.24 (7) | C1—C2—C3 | 120.4 (3) |
O1—Ni1—O9 | 93.87 (7) | C1—C2—H2 | 119.8 |
O10—Ni1—O9 | 87.48 (7) | C3—C2—H2 | 119.8 |
O8—Ni1—O9 | 89.28 (7) | C2—C3—C2ii | 119.2 (4) |
O7—Ni1—O9 | 177.41 (8) | C2—C3—C6 | 120.41 (18) |
O12—Zn1—O12i | 103.49 (13) | C2ii—C3—C6 | 120.41 (18) |
O12—Zn1—O11i | 92.59 (8) | C1ii—C4—C1 | 121.2 (3) |
O12i—Zn1—O11i | 85.16 (8) | C1ii—C4—H4 | 119.4 |
O12—Zn1—O11 | 85.16 (8) | C1—C4—H4 | 119.4 |
O12i—Zn1—O11 | 92.59 (8) | O1—C5—O2 | 124.6 (2) |
O11i—Zn1—O11 | 176.36 (11) | O1—C5—C1 | 116.6 (2) |
O12—Zn1—O6 | 98.39 (8) | O2—C5—C1 | 118.8 (2) |
O12i—Zn1—O6 | 156.73 (8) | O3—C6—O3ii | 121.7 (4) |
O11i—Zn1—O6 | 86.04 (7) | O3—C6—C3 | 119.17 (18) |
O11—Zn1—O6 | 97.10 (7) | O3ii—C6—C3 | 119.17 (18) |
O12—Zn1—O6i | 156.73 (8) | C8—C7—C10 | 119.5 (3) |
O12i—Zn1—O6i | 98.39 (8) | C8—C7—C11 | 118.7 (2) |
O11i—Zn1—O6i | 97.10 (7) | C10—C7—C11 | 121.8 (2) |
O11—Zn1—O6i | 86.04 (7) | C7—C8—C9 | 120.2 (3) |
O6—Zn1—O6i | 61.44 (9) | C7—C8—H8 | 119.9 |
C5—O1—Ni1 | 128.23 (17) | C9—C8—H8 | 119.9 |
C11—O4—Ni1 | 128.80 (17) | C8—C9—C8i | 120.0 (4) |
C12—O6—Zn1 | 90.15 (17) | C8—C9—C12 | 120.00 (18) |
Ni1—O7—H7A | 120.0 | C8i—C9—C12 | 120.00 (18) |
Ni1—O7—H7B | 122.7 | C7—C10—C7i | 120.6 (3) |
H7A—O7—H7B | 116.8 | C7—C10—H10 | 119.7 |
Ni1—O8—H8A | 97.1 | C7i—C10—H10 | 119.7 |
Ni1—O8—H8B | 113.2 | O4—C11—O5 | 124.6 (2) |
H8A—O8—H8B | 112.1 | O4—C11—C7 | 117.1 (2) |
Ni1—O9—H9A | 116.6 | O5—C11—C7 | 118.3 (2) |
Ni1—O9—H9B | 119.9 | O6—C12—O6i | 118.3 (3) |
H9A—O9—H9B | 109.9 | O6—C12—C9 | 120.87 (16) |
Ni1—O10—H10A | 116.6 | O6i—C12—C9 | 120.86 (16) |
Ni1—O10—H10B | 95.9 | | |
| | | |
O10—Ni1—O1—C5 | 18.9 (2) | C2—C1—C5—O2 | 8.6 (4) |
O8—Ni1—O1—C5 | −164.3 (2) | C2—C3—C6—O3 | −170.71 (17) |
O7—Ni1—O1—C5 | −71.0 (2) | C2ii—C3—C6—O3 | 9.29 (17) |
O9—Ni1—O1—C5 | 106.4 (2) | C2—C3—C6—O3ii | 9.29 (17) |
O10—Ni1—O4—C11 | 168.5 (2) | C2ii—C3—C6—O3ii | −170.71 (17) |
O8—Ni1—O4—C11 | −8.2 (2) | C10—C7—C8—C9 | 1.3 (4) |
O7—Ni1—O4—C11 | −101.5 (2) | C11—C7—C8—C9 | −176.52 (18) |
O9—Ni1—O4—C11 | 81.1 (2) | C7—C8—C9—C8i | −0.67 (18) |
O12—Zn1—O6—C12 | −167.67 (10) | C7—C8—C9—C12 | 179.33 (18) |
O12i—Zn1—O6—C12 | 32.3 (2) | C8—C7—C10—C7i | −0.66 (18) |
O11i—Zn1—O6—C12 | 100.29 (10) | C11—C7—C10—C7i | 177.1 (3) |
O11—Zn1—O6—C12 | −81.55 (10) | Ni1—O4—C11—O5 | 12.6 (4) |
O6i—Zn1—O6—C12 | 0.0 | Ni1—O4—C11—C7 | −167.36 (16) |
C4—C1—C2—C3 | 0.6 (4) | C8—C7—C11—O4 | 163.5 (2) |
C5—C1—C2—C3 | −178.71 (19) | C10—C7—C11—O4 | −14.3 (4) |
C1—C2—C3—C2ii | −0.29 (18) | C8—C7—C11—O5 | −16.5 (4) |
C1—C2—C3—C6 | 179.71 (18) | C10—C7—C11—O5 | 165.7 (2) |
C2—C1—C4—C1ii | −0.28 (17) | Zn1—O6—C12—O6i | 0.0 |
C5—C1—C4—C1ii | 179.0 (3) | Zn1—O6—C12—C9 | 180.0 |
Ni1—O1—C5—O2 | −16.8 (4) | C8—C9—C12—O6 | 4.31 (15) |
Ni1—O1—C5—C1 | 164.38 (16) | C8i—C9—C12—O6 | −175.69 (15) |
C4—C1—C5—O1 | 8.2 (3) | C8—C9—C12—O6i | −175.69 (15) |
C2—C1—C5—O1 | −172.5 (2) | C8i—C9—C12—O6i | 4.31 (15) |
C4—C1—C5—O2 | −170.72 (19) | | |
Symmetry codes: (i) −x, y, −z; (ii) −x+1, y, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O7—H7A···O5iii | 0.85 | 1.89 | 2.740 (3) | 175 |
O7—H7B···O9iv | 0.85 | 2.54 | 3.199 (3) | 135 |
O7—H7B···O3v | 0.85 | 2.64 | 3.119 (3) | 117 |
O8—H8A···O5 | 0.85 | 1.78 | 2.615 (3) | 168 |
O8—H8B···O6iii | 0.85 | 2.04 | 2.875 (3) | 168 |
O9—H9A···O6vi | 0.85 | 2.06 | 2.892 (2) | 166 |
O9—H9B···O2vii | 0.85 | 1.84 | 2.676 (3) | 167 |
O10—H10A···O3viii | 0.85 | 1.99 | 2.785 (3) | 155 |
O10—H10B···O2 | 0.85 | 1.71 | 2.546 (3) | 166 |
O10—H10B···O1 | 0.85 | 2.50 | 2.927 (3) | 112 |
O11—H11A···O8v | 0.85 | 2.06 | 2.866 (3) | 158 |
O11—H11B···O3ix | 0.85 | 2.01 | 2.846 (3) | 167 |
O12—H12A···O10x | 0.85 | 1.81 | 2.634 (2) | 163 |
O12—H12A···O7x | 0.85 | 2.64 | 3.073 (3) | 113 |
O12—H12B···O3xi | 0.85 | 1.98 | 2.821 (3) | 171 |
Symmetry codes: (iii) −x+1/2, y+1/2, −z+1; (iv) x, y, z+1; (v) x−1/2, y−1/2, z; (vi) −x+1/2, y+1/2, −z; (vii) −x+1/2, y−1/2, −z; (viii) x−1/2, y−1/2, z−1; (ix) −x+1/2, y−3/2, −z+1; (x) x, y−1, z; (xi) x−1/2, y−3/2, z. |