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In the title structure, C
12H
10N
4O
2+·2ClO
4−·H
2O, the dication is not planar and N—H
O hydrogen bonds link it to perchlorate anions and water molecules. In addition, N—H
O and O—H
O hydrogen bonds link these units into a three-dimensional network.
Supporting information
CCDC reference: 613713
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.059
- wR factor = 0.165
- Data-to-parameter ratio = 11.7
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact O5 .. O6' .. 2.64 Ang.
PLAT432_ALERT_2_B Short Inter X...Y Contact O3 .. C8 .. 2.85 Ang.
Alert level C
ABSTM02_ALERT_3_C The ratio of Tmax/Tmin expected RT(exp) is > 1.10
Absorption corrections should be applied.
Tmin and Tmax expected: 0.835 0.983
RT(exp) = 1.177
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.18
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O5'
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O6'
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O7
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O7'
PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O8'
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl2
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 42.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O5'
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O6
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
PLAT430_ALERT_2_C Short Inter D...A Contact O6 .. O9 .. 2.86 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact O6 .. C6 .. 2.97 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
N1 -H1N 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat
N4 -H4N 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
N1 -H1N 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
N1 -H1N 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
N1 -H1N 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
N1 -H1N 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat
N4 -H4N 1.555 1.555
0 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
24 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
8 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
3 ALERT type 3 Indicator that the structure quality may be low
9 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
2,5-Di-4-pyridinio-1,3,4-oxadiazole bis(perchlorate) monohydrate
top
Crystal data top
C12H10N4O2+·2ClO4−·H2O | F(000) = 904 |
Mr = 443.16 | Dx = 1.698 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 2189 reflections |
a = 5.4662 (5) Å | θ = 2.4–23.7° |
b = 19.448 (2) Å | µ = 0.44 mm−1 |
c = 16.383 (1) Å | T = 295 K |
β = 95.609 (1)° | Plate, colourless |
V = 1733.2 (3) Å3 | 0.47 × 0.35 × 0.04 mm |
Z = 4 | |
Data collection top
Bruker APEX area-detector diffractometer | 2879 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.032 |
Graphite monochromator | θmax = 27.5°, θmin = 1.6° |
φ and ω scans | h = −7→7 |
10264 measured reflections | k = −19→25 |
3882 independent reflections | l = −21→21 |
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)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.165 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0819P)2 + 0.8074P] where P = (Fo2 + 2Fc2)/3 |
3882 reflections | (Δ/σ)max = 0.001 |
332 parameters | Δρmax = 0.30 e Å−3 |
483 restraints | Δρmin = −0.29 e Å−3 |
Special details top
Experimental. Analysis, found: C 32.1, H 2.72, N 12.57%; calculated: C 32.52, H 2.73, N
12.64%. IR (KBr, ν, cm-1): 3450, 2440, 1700, 1608, 1572, 1533, 1413, 1277,
1212, 1101, 1013, 838, 740, 720. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cl1 | 0.1239 (2) | 1.04338 (5) | 0.62411 (5) | 0.0480 (3) | |
Cl2 | 0.6113 (2) | 0.20534 (6) | 0.23278 (7) | 0.0636 (4) | |
O1 | 0.280 (2) | 1.0007 (5) | 0.5842 (7) | 0.115 (4) | 0.73 (2) |
O2 | −0.107 (1) | 1.0129 (4) | 0.6320 (6) | 0.077 (2) | 0.73 (2) |
O3 | 0.236 (1) | 1.0610 (6) | 0.7037 (3) | 0.082 (3) | 0.73 (2) |
O4 | 0.086 (1) | 1.1062 (3) | 0.5798 (5) | 0.071 (2) | 0.73 (2) |
O5 | 0.347 (1) | 0.2072 (4) | 0.2067 (6) | 0.093 (3) | 0.50 |
O6 | 0.730 (2) | 0.2315 (5) | 0.1679 (5) | 0.115 (3) | 0.50 |
O7 | 0.676 (2) | 0.1377 (4) | 0.2506 (7) | 0.104 (4) | 0.50 |
O8 | 0.649 (2) | 0.2480 (6) | 0.3025 (5) | 0.085 (4) | 0.50 |
O1' | 0.249 (4) | 1.0072 (9) | 0.565 (1) | 0.064 (5) | 0.27 (2) |
O2' | −0.131 (2) | 1.025 (1) | 0.612 (1) | 0.066 (6) | 0.27 (2) |
O3' | 0.152 (4) | 1.1135 (4) | 0.617 (2) | 0.085 (6) | 0.27 (2) |
O4' | 0.219 (3) | 1.018 (2) | 0.7009 (9) | 0.095 (7) | 0.27 (2) |
O5' | 0.460 (2) | 0.2116 (5) | 0.1616 (5) | 0.114 (3) | 0.50 |
O6' | 0.866 (1) | 0.2026 (5) | 0.2118 (6) | 0.124 (4) | 0.50 |
O7' | 0.580 (2) | 0.1419 (4) | 0.2730 (6) | 0.107 (4) | 0.50 |
O8' | 0.598 (2) | 0.2602 (5) | 0.2877 (6) | 0.096 (4) | 0.50 |
O9 | 0.5582 (4) | 0.6539 (1) | 0.4556 (1) | 0.0420 (6) | |
O1W | 0.1160 (8) | 0.3337 (2) | 0.2224 (3) | 0.112 (2) | |
N1 | 0.6157 (7) | 0.8916 (2) | 0.5679 (2) | 0.0554 (9) | |
N2 | 0.9237 (6) | 0.6524 (2) | 0.5256 (2) | 0.0536 (8) | |
N3 | 0.8819 (7) | 0.5889 (2) | 0.4868 (2) | 0.0548 (9) | |
N4 | 0.3053 (7) | 0.4384 (2) | 0.3070 (2) | 0.0555 (9) | |
C1 | 0.8118 (8) | 0.8590 (2) | 0.6032 (2) | 0.053 (1) | |
C2 | 0.8504 (7) | 0.7921 (2) | 0.5835 (2) | 0.0475 (9) | |
C3 | 0.6837 (7) | 0.7597 (2) | 0.5270 (2) | 0.0404 (8) | |
C4 | 0.4787 (7) | 0.7951 (2) | 0.4923 (2) | 0.0478 (9) | |
C5 | 0.4506 (8) | 0.8624 (2) | 0.5145 (2) | 0.054 (1) | |
C6 | 0.7304 (7) | 0.6884 (2) | 0.5045 (2) | 0.0416 (8) | |
C7 | 0.6690 (7) | 0.5925 (2) | 0.4474 (2) | 0.0413 (8) | |
C8 | 0.5109 (9) | 0.4232 (2) | 0.3520 (2) | 0.053 (1) | |
C9 | 0.6337 (8) | 0.4730 (2) | 0.3990 (2) | 0.0479 (9) | |
C10 | 0.5386 (7) | 0.5390 (2) | 0.3974 (2) | 0.0425 (8) | |
C11 | 0.3236 (7) | 0.5533 (2) | 0.3487 (2) | 0.0512 (9) | |
C12 | 0.2090 (8) | 0.5013 (2) | 0.3032 (3) | 0.057 (1) | |
H1W1 | −0.0364 | 0.3344 | 0.2030 | 0.135* | |
H1W2 | 0.1922 | 0.3102 | 0.1856 | 0.135* | |
H1N | 0.586 (9) | 0.932 (1) | 0.582 (3) | 0.067* | |
H4N | 0.237 (8) | 0.407 (2) | 0.277 (2) | 0.067* | |
H1 | 0.9216 | 0.8817 | 0.6410 | 0.064* | |
H2 | 0.9868 | 0.7685 | 0.6077 | 0.057* | |
H4 | 0.3638 | 0.7738 | 0.4550 | 0.057* | |
H5 | 0.3155 | 0.8875 | 0.4921 | 0.065* | |
H8 | 0.5729 | 0.3787 | 0.3519 | 0.064* | |
H9 | 0.7783 | 0.4627 | 0.4315 | 0.057* | |
H11 | 0.2578 | 0.5974 | 0.3469 | 0.061* | |
H12 | 0.0648 | 0.5100 | 0.2698 | 0.068* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cl1 | 0.0491 (6) | 0.0481 (5) | 0.0465 (5) | 0.0070 (4) | 0.0027 (4) | −0.0022 (4) |
Cl2 | 0.0705 (8) | 0.0612 (7) | 0.0584 (7) | −0.0178 (5) | 0.0029 (5) | −0.0056 (5) |
O1 | 0.121 (6) | 0.104 (6) | 0.122 (7) | 0.070 (5) | 0.021 (5) | −0.019 (5) |
O2 | 0.086 (5) | 0.064 (4) | 0.082 (4) | −0.030 (3) | 0.014 (3) | −0.007 (3) |
O3 | 0.069 (3) | 0.119 (6) | 0.056 (3) | −0.005 (3) | −0.007 (2) | −0.010 (3) |
O4 | 0.077 (4) | 0.059 (3) | 0.077 (4) | 0.003 (2) | 0.007 (3) | 0.017 (3) |
O5 | 0.067 (5) | 0.069 (5) | 0.137 (7) | −0.003 (4) | −0.022 (5) | −0.030 (5) |
O6 | 0.153 (8) | 0.124 (7) | 0.072 (5) | −0.036 (6) | 0.040 (5) | −0.007 (5) |
O7 | 0.088 (7) | 0.080 (6) | 0.140 (8) | 0.026 (5) | −0.009 (6) | 0.011 (5) |
O8 | 0.079 (6) | 0.103 (7) | 0.067 (5) | 0.017 (5) | −0.019 (4) | −0.019 (5) |
O1' | 0.077 (9) | 0.059 (8) | 0.057 (7) | 0.016 (7) | 0.013 (6) | −0.002 (6) |
O2' | 0.044 (7) | 0.059 (8) | 0.09 (1) | 0.012 (6) | −0.019 (6) | 0.016 (7) |
O3' | 0.08 (1) | 0.051 (7) | 0.12 (1) | −0.003 (6) | 0.008 (9) | −0.028 (7) |
O4' | 0.083 (9) | 0.13 (1) | 0.068 (8) | 0.028 (9) | −0.004 (6) | 0.019 (8) |
O5' | 0.152 (9) | 0.101 (6) | 0.078 (5) | −0.013 (6) | −0.042 (5) | 0.007 (5) |
O6' | 0.118 (7) | 0.136 (8) | 0.125 (7) | −0.015 (6) | 0.047 (6) | −0.027 (6) |
O7' | 0.127 (9) | 0.088 (6) | 0.106 (6) | −0.005 (5) | 0.019 (6) | 0.024 (5) |
O8' | 0.104 (8) | 0.090 (6) | 0.088 (7) | 0.027 (5) | −0.020 (5) | −0.027 (5) |
O9 | 0.043 (1) | 0.036 (1) | 0.046 (1) | 0.006 (1) | −0.002 (1) | 0.000 (1) |
O1W | 0.097 (3) | 0.074 (2) | 0.161 (4) | −0.014 (2) | −0.018 (3) | −0.039 (2) |
N1 | 0.074 (2) | 0.036 (2) | 0.057 (2) | 0.011 (2) | 0.004 (2) | −0.003 (2) |
N2 | 0.055 (2) | 0.042 (2) | 0.061 (2) | 0.009 (2) | −0.012 (2) | −0.008 (2) |
N3 | 0.058 (2) | 0.042 (2) | 0.061 (2) | 0.011 (2) | −0.011 (2) | −0.008 (1) |
N4 | 0.062 (2) | 0.053 (2) | 0.052 (2) | −0.017 (2) | 0.008 (2) | −0.010 (2) |
C1 | 0.062 (3) | 0.045 (2) | 0.050 (2) | 0.001 (2) | −0.002 (2) | −0.005 (2) |
C2 | 0.053 (2) | 0.039 (2) | 0.049 (2) | 0.006 (2) | −0.002 (2) | −0.001 (2) |
C3 | 0.044 (2) | 0.036 (2) | 0.042 (2) | 0.004 (1) | 0.006 (2) | 0.003 (1) |
C4 | 0.048 (2) | 0.044 (2) | 0.051 (2) | 0.003 (2) | 0.001 (2) | 0.003 (2) |
C5 | 0.056 (3) | 0.048 (2) | 0.058 (2) | 0.016 (2) | 0.004 (2) | 0.006 (2) |
C6 | 0.047 (2) | 0.037 (2) | 0.041 (2) | 0.003 (2) | 0.001 (2) | 0.002 (1) |
C7 | 0.047 (2) | 0.035 (2) | 0.041 (2) | 0.006 (2) | 0.001 (2) | 0.001 (1) |
C8 | 0.072 (3) | 0.040 (2) | 0.050 (2) | 0.000 (2) | 0.010 (2) | −0.003 (2) |
C9 | 0.056 (2) | 0.041 (2) | 0.046 (2) | 0.005 (2) | 0.001 (2) | 0.000 (2) |
C10 | 0.048 (2) | 0.038 (2) | 0.042 (2) | 0.001 (2) | 0.004 (2) | 0.002 (1) |
C11 | 0.049 (2) | 0.049 (2) | 0.054 (2) | 0.004 (2) | −0.002 (2) | −0.001 (2) |
C12 | 0.050 (2) | 0.063 (3) | 0.056 (2) | −0.005 (2) | −0.003 (2) | −0.003 (2) |
Geometric parameters (Å, º) top
Cl1—O3' | 1.378 (7) | N4—C12 | 1.330 (5) |
Cl1—O1 | 1.396 (5) | C1—C2 | 1.363 (5) |
Cl1—O4' | 1.405 (7) | C2—C3 | 1.386 (5) |
Cl1—O2 | 1.410 (5) | C3—C4 | 1.389 (5) |
Cl1—O1' | 1.420 (8) | C3—C6 | 1.463 (5) |
Cl1—O4 | 1.425 (4) | C4—C5 | 1.371 (5) |
Cl1—O3 | 1.427 (4) | C7—C10 | 1.465 (5) |
Cl1—O2' | 1.431 (7) | C8—C9 | 1.372 (5) |
Cl2—O5' | 1.366 (6) | C9—C10 | 1.384 (5) |
Cl2—O7 | 1.385 (6) | C10—C11 | 1.382 (5) |
Cl2—O6 | 1.396 (5) | C11—C12 | 1.371 (5) |
Cl2—O8' | 1.402 (6) | O1W—H1W1 | 0.86 |
Cl2—O8 | 1.410 (6) | O1W—H1W2 | 0.89 |
Cl2—O7' | 1.416 (6) | N1—H1N | 0.84 (1) |
Cl2—O5 | 1.466 (5) | N4—H4N | 0.85 (1) |
Cl2—O6' | 1.468 (6) | C1—H1 | 0.9300 |
O9—C7 | 1.352 (4) | C2—H2 | 0.9300 |
O9—C6 | 1.353 (4) | C4—H4 | 0.9300 |
N1—C5 | 1.323 (5) | C5—H5 | 0.9300 |
N1—C1 | 1.328 (5) | C8—H8 | 0.9300 |
N2—C6 | 1.286 (5) | C9—H9 | 0.9300 |
N2—N3 | 1.397 (4) | C11—H11 | 0.9300 |
N3—C7 | 1.276 (5) | C12—H12 | 0.9300 |
N4—C8 | 1.316 (6) | | |
| | | |
O3'—Cl1—O4' | 113.3 (7) | N1—C5—C4 | 119.9 (4) |
O1—Cl1—O2 | 112.6 (4) | N2—C6—O9 | 113.3 (3) |
O3'—Cl1—O1' | 111.3 (7) | N2—C6—C3 | 127.4 (3) |
O4'—Cl1—O1' | 106 (1) | O9—C6—C3 | 119.4 (3) |
O1—Cl1—O4 | 109.6 (4) | N3—C7—O9 | 113.1 (3) |
O2—Cl1—O4 | 108.6 (4) | N3—C7—C10 | 127.9 (3) |
O1—Cl1—O3 | 110.2 (5) | O9—C7—C10 | 119.0 (3) |
O2—Cl1—O3 | 109.0 (4) | N4—C8—C9 | 120.0 (4) |
O4—Cl1—O3 | 106.7 (3) | C8—C9—C10 | 118.8 (4) |
O3'—Cl1—O2' | 110.1 (7) | C11—C10—C9 | 119.6 (4) |
O4'—Cl1—O2' | 108.1 (7) | C11—C10—C7 | 121.3 (3) |
O1'—Cl1—O2' | 107.8 (7) | C9—C10—C7 | 119.1 (3) |
O7—Cl2—O6 | 112.3 (5) | C12—C11—C10 | 118.9 (4) |
O5'—Cl2—O8' | 114.6 (6) | C12—C11—H11 | 120.6 |
O7—Cl2—O8 | 112.0 (5) | C10—C11—H11 | 120.6 |
O6—Cl2—O8 | 111.1 (5) | N4—C12—C11 | 119.7 (4) |
O5'—Cl2—O7' | 112.6 (5) | H1W1—O1W—H1W2 | 104.9 |
O8'—Cl2—O7' | 110.4 (5) | C5—N1—H1N | 116 (3) |
O7—Cl2—O5 | 107.9 (5) | C1—N1—H1N | 120 (3) |
O6—Cl2—O5 | 106.7 (5) | C8—N4—H4N | 118 (3) |
O8—Cl2—O5 | 106.4 (5) | C12—N4—H4N | 119 (3) |
O5'—Cl2—O6' | 108.1 (5) | N1—C1—H1 | 120.3 |
O8'—Cl2—O6' | 106.6 (5) | C2—C1—H1 | 120.3 |
O7'—Cl2—O6' | 103.8 (5) | C1—C2—H2 | 120.5 |
C7—O9—C6 | 101.8 (3) | C3—C2—H2 | 120.5 |
C5—N1—C1 | 123.5 (3) | C5—C4—H4 | 120.9 |
C6—N2—N3 | 105.4 (3) | C3—C4—H4 | 120.9 |
C7—N3—N2 | 106.4 (3) | N1—C5—H5 | 120.0 |
C8—N4—C12 | 123.0 (4) | C4—C5—H5 | 120.0 |
N1—C1—C2 | 119.4 (4) | N4—C8—H8 | 120.0 |
C1—C2—C3 | 119.0 (4) | C9—C8—H8 | 120.0 |
C2—C3—C4 | 120.0 (3) | C8—C9—H9 | 120.6 |
C2—C3—C6 | 118.7 (3) | C10—C9—H9 | 120.6 |
C4—C3—C6 | 121.3 (3) | N4—C12—H12 | 120.2 |
C5—C4—C3 | 118.1 (4) | C11—C12—H12 | 120.2 |
| | | |
C6—N2—N3—C7 | −0.7 (4) | N2—N3—C7—O9 | 0.0 (4) |
C5—N1—C1—C2 | 0.9 (6) | N2—N3—C7—C10 | −179.3 (3) |
N1—C1—C2—C3 | 0.0 (6) | C6—O9—C7—N3 | 0.6 (4) |
C1—C2—C3—C4 | −1.0 (6) | C6—O9—C7—C10 | −180.0 (3) |
C1—C2—C3—C6 | 178.3 (3) | C12—N4—C8—C9 | 1.3 (6) |
C2—C3—C4—C5 | 1.1 (5) | N4—C8—C9—C10 | −0.7 (6) |
C6—C3—C4—C5 | −178.1 (3) | C8—C9—C10—C11 | −0.1 (6) |
C1—N1—C5—C4 | −0.8 (6) | C8—C9—C10—C7 | −179.9 (3) |
C3—C4—C5—N1 | −0.3 (6) | N3—C7—C10—C11 | −170.6 (4) |
N3—N2—C6—O9 | 1.1 (4) | O9—C7—C10—C11 | 10.1 (5) |
N3—N2—C6—C3 | −178.4 (3) | N3—C7—C10—C9 | 9.3 (6) |
C7—O9—C6—N2 | −1.1 (4) | O9—C7—C10—C9 | −170.1 (3) |
C7—O9—C6—C3 | 178.5 (3) | C9—C10—C11—C12 | 0.2 (6) |
C2—C3—C6—N2 | −6.8 (6) | C7—C10—C11—C12 | −180.0 (4) |
C4—C3—C6—N2 | 172.4 (4) | C8—N4—C12—C11 | −1.2 (6) |
C2—C3—C6—O9 | 173.7 (3) | C10—C11—C12—N4 | 0.4 (6) |
C4—C3—C6—O9 | −7.1 (5) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1N···O1 | 0.84 (1) | 2.14 (3) | 2.84 (1) | 140 (4) |
N1—H1N···O1′ | 0.84 (1) | 2.34 (4) | 3.01 (2) | 136 (4) |
N1—H1N···O2i | 0.84 (1) | 2.39 (4) | 2.94 (1) | 124 (4) |
N1—H1N···O2′i | 0.84 (1) | 2.40 (4) | 3.00 (2) | 128 (4) |
N4—H4N···O1W | 0.85 (1) | 1.77 (2) | 2.62 (1) | 172 (5) |
O1W—H1W1···O3ii | 0.86 | 2.39 | 2.91 (1) | 120 |
O1W—H1W1···O3′ii | 0.86 | 2.34 | 3.11 (2) | 148 |
O1W—H1W2···O5 | 0.89 | 2.19 | 2.79 (1) | 124 |
Symmetry codes: (i) x+1, y, z; (ii) x−1/2, −y+3/2, z−1/2. |
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