Buy article online - an online subscription or single-article purchase is required to access this article.
In the structure of the title compound, [Ni(C12H12N4)2(H2O)2]Cl2·2H2O, the Ni atom is linked to four N atoms and two water molecules in a distorted octahedral coordination geometry. The coordinated water molecules are engaged in hydrogen bonds with two other water molecules.
Supporting information
CCDC reference: 189866
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.035
- wR factor = 0.116
- Data-to-parameter ratio = 15.9
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level A:
PLAT_601 Alert A Structure Contains Solvent Accessible VOIDS of 271.00 A 3
Alert Level C:
CRYSC_01 Alert C The word below has not been recognised as a standard
identifier.
bleu
CRYSC_01 Alert C No recognised colour has been given for crystal colour.
REFLT_03
From the CIF: _diffrn_reflns_theta_max 26.36
From the CIF: _reflns_number_total 6075
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 6533
Completeness (_total/calc) 92.99%
Alert C: < 95% complete
General Notes
FORMU_01 There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C24 H32 Cl2 N8 Ni1 O4
Atom count from _chemical_formula_moiety:C25 H32 N8 Ni1 O4
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
3 Alert Level C = Please check
Data collection: KappaCCD (Nonius, 1998); cell refinement: DENZO SCALEPACK (Otwinoski & Minor, 1997); data reduction: DENZO SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson,1996); software used to prepare material for publication: SHELXL97.
Crystal data top
C24H32CL2N8NiO4 | F(000) = 1304 |
Mr = 626.19 | Dx = 1.300 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 46051 reflections |
a = 12.152 (1) Å | θ = 3.0–26.4° |
b = 19.192 (2) Å | µ = 0.81 mm−1 |
c = 13.797 (1) Å | T = 293 K |
β = 95.961 (1)° | Prisme, bleu |
V = 3200.4 (5) Å3 | 0.3 × 0.2 × 0.15 mm |
Z = 4 | |
Data collection top
Nonius KappaCCD diffractometer | 5458 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.038 |
Graphite monochromator | θmax = 26.4°, θmin = 3.0° |
φ scans | h = −15→14 |
46051 measured reflections | k = 0→23 |
6075 independent reflections | l = 0→17 |
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.116 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0661P)2 + 1.7273P] where P = (Fo2 + 2Fc2)/3 |
6075 reflections | (Δ/σ)max = 0.005 |
383 parameters | Δρmax = 0.25 e Å−3 |
12 restraints | Δρmin = −0.37 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 | |
C3 | 0.4847 (2) | 0.40377 (12) | 0.41758 (17) | 0.0376 (5) | |
C4 | 0.47917 (18) | 0.47134 (12) | 0.38485 (16) | 0.0380 (5) | |
H4 | 0.4324 | 0.5062 | 0.4033 | 0.046* | |
C5 | 0.55732 (17) | 0.47741 (11) | 0.31860 (15) | 0.0311 (4) | |
C6 | 0.5846 (2) | 0.54105 (11) | 0.26346 (16) | 0.0377 (5) | |
H6A | 0.5218 | 0.5725 | 0.2599 | 0.045* | |
H6B | 0.6465 | 0.5645 | 0.2997 | 0.045* | |
C7 | 0.61307 (18) | 0.52763 (11) | 0.16259 (16) | 0.0330 (4) | |
C9 | 0.68099 (18) | 0.48474 (11) | 0.03607 (15) | 0.0340 (4) | |
C10 | 0.7319 (2) | 0.44478 (13) | −0.03080 (16) | 0.0410 (5) | |
H10 | 0.7682 | 0.4034 | −0.0125 | 0.049* | |
C11 | 0.7262 (2) | 0.46926 (16) | −0.12571 (18) | 0.0515 (6) | |
H11 | 0.7593 | 0.4437 | −0.1720 | 0.062* | |
C12 | 0.6722 (2) | 0.53120 (17) | −0.15356 (18) | 0.0564 (7) | |
H12 | 0.6715 | 0.5463 | −0.2177 | 0.068* | |
C13 | 0.6198 (2) | 0.57059 (16) | −0.08890 (19) | 0.0539 (7) | |
H13 | 0.5828 | 0.6116 | −0.1077 | 0.065* | |
C14 | 0.6253 (2) | 0.54583 (13) | 0.00624 (17) | 0.0405 (5) | |
C16 | 0.4227 (2) | 0.36649 (16) | 0.4895 (2) | 0.0560 (7) | |
H16A | 0.3898 | 0.3251 | 0.4601 | 0.084* | |
H16B | 0.3657 | 0.3963 | 0.5093 | 0.084* | |
H16C | 0.4725 | 0.3540 | 0.5454 | 0.084* | |
C23 | 1.0088 (2) | 0.35664 (15) | 0.0659 (2) | 0.0486 (6) | |
C24 | 1.0298 (2) | 0.42590 (14) | 0.08170 (18) | 0.0457 (6) | |
H24 | 1.0853 | 0.4522 | 0.0577 | 0.055* | |
C25 | 0.95115 (18) | 0.44927 (12) | 0.14098 (15) | 0.0351 (5) | |
C26 | 0.9329 (2) | 0.52174 (12) | 0.17739 (17) | 0.0396 (5) | |
H26A | 0.9998 | 0.5488 | 0.1734 | 0.047* | |
H26B | 0.8741 | 0.5435 | 0.1350 | 0.047* | |
C27 | 0.90339 (18) | 0.52402 (11) | 0.27958 (16) | 0.0334 (4) | |
C29 | 0.83637 (17) | 0.50170 (11) | 0.41562 (15) | 0.0325 (4) | |
C30 | 0.78654 (19) | 0.47272 (13) | 0.49272 (16) | 0.0393 (5) | |
H30 | 0.7401 | 0.4342 | 0.4837 | 0.047* | |
C31 | 0.8090 (2) | 0.50349 (15) | 0.58316 (18) | 0.0476 (6) | |
H31 | 0.7774 | 0.4848 | 0.6360 | 0.057* | |
C32 | 0.8773 (2) | 0.56166 (15) | 0.59782 (19) | 0.0533 (7) | |
H32 | 0.8890 | 0.5812 | 0.6597 | 0.064* | |
C33 | 0.9276 (2) | 0.59070 (13) | 0.5228 (2) | 0.0485 (6) | |
H33 | 0.9740 | 0.6292 | 0.5326 | 0.058* | |
C34 | 0.90586 (19) | 0.55973 (12) | 0.43147 (17) | 0.0372 (5) | |
C36 | 1.0620 (3) | 0.3028 (2) | 0.0077 (3) | 0.0804 (11) | |
H36A | 1.0711 | 0.2604 | 0.0446 | 0.121* | |
H36B | 1.1330 | 0.3192 | −0.0069 | 0.121* | |
H36C | 1.0160 | 0.2942 | −0.0520 | 0.121* | |
Cl1 | 0.88814 (7) | 0.18306 (4) | 0.23110 (6) | 0.0670 (2) | |
Cl2 | 0.56383 (7) | 0.20868 (3) | 0.43529 (5) | 0.0588 (2) | |
N1 | 0.60997 (14) | 0.41727 (9) | 0.31055 (13) | 0.0307 (4) | |
N2 | 0.56410 (15) | 0.37274 (9) | 0.37146 (13) | 0.0339 (4) | |
H2 | 0.5834 | 0.3299 | 0.3796 | 0.041* | |
N8 | 0.67311 (15) | 0.47515 (9) | 0.13584 (12) | 0.0318 (4) | |
N15 | 0.58268 (17) | 0.57132 (10) | 0.08798 (14) | 0.0415 (4) | |
H15 | 0.5436 | 0.6085 | 0.0909 | 0.050* | |
N21 | 0.88546 (16) | 0.39718 (9) | 0.16143 (14) | 0.0357 (4) | |
N22 | 0.92203 (17) | 0.34095 (10) | 0.11486 (15) | 0.0433 (5) | |
H22 | 0.8932 | 0.3001 | 0.1164 | 0.052* | |
N28 | 0.83512 (14) | 0.48081 (9) | 0.31823 (12) | 0.0314 (4) | |
N35 | 0.94600 (16) | 0.57215 (10) | 0.34364 (14) | 0.0396 (4) | |
H35 | 0.9907 | 0.6050 | 0.3317 | 0.047* | |
Ni1 | 0.74715 (2) | 0.403366 (12) | 0.235747 (19) | 0.02699 (10) | |
O40 | 0.81071 (18) | 0.32336 (10) | 0.32910 (14) | 0.0505 (5) | |
O41 | 0.67249 (17) | 0.32034 (9) | 0.15175 (13) | 0.0441 (4) | |
O42 | 0.7882 (2) | 0.20903 (13) | 0.01433 (17) | 0.0802 (7) | |
O43 | 0.6230 (3) | 0.18930 (14) | 0.2193 (2) | 0.0835 (7) | |
H40A | 0.839 (3) | 0.2891 (14) | 0.312 (3) | 0.069 (11)* | |
H40B | 0.808 (3) | 0.314 (2) | 0.3844 (16) | 0.080 (12)* | |
H41A | 0.653 (3) | 0.2839 (12) | 0.171 (2) | 0.058 (9)* | |
H41B | 0.633 (3) | 0.325 (2) | 0.1034 (19) | 0.077 (12)* | |
H42A | 0.820 (4) | 0.195 (2) | 0.079 (2) | 0.127 (9)* | |
H42B | 0.723 (3) | 0.239 (2) | 0.005 (3) | 0.127 (9)* | |
H43A | 0.699 (3) | 0.172 (3) | 0.223 (4) | 0.127 (9)* | |
H43B | 0.611 (4) | 0.191 (3) | 0.288 (2) | 0.127 (9)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C3 | 0.0358 (12) | 0.0466 (13) | 0.0315 (11) | −0.0017 (9) | 0.0084 (10) | −0.0020 (9) |
C4 | 0.0372 (12) | 0.0434 (12) | 0.0343 (11) | 0.0087 (9) | 0.0077 (10) | −0.0036 (9) |
C5 | 0.0317 (11) | 0.0326 (10) | 0.0288 (10) | 0.0044 (8) | 0.0031 (8) | −0.0018 (8) |
C6 | 0.0441 (13) | 0.0315 (11) | 0.0381 (11) | 0.0078 (9) | 0.0075 (10) | 0.0009 (9) |
C7 | 0.0337 (11) | 0.0292 (10) | 0.0357 (11) | 0.0024 (8) | 0.0023 (9) | 0.0043 (8) |
C9 | 0.0338 (11) | 0.0394 (11) | 0.0283 (10) | −0.0078 (8) | −0.0001 (9) | 0.0033 (8) |
C10 | 0.0418 (13) | 0.0475 (13) | 0.0339 (11) | −0.0090 (10) | 0.0049 (10) | −0.0046 (9) |
C11 | 0.0515 (15) | 0.0705 (18) | 0.0326 (12) | −0.0193 (13) | 0.0055 (11) | −0.0070 (11) |
C12 | 0.0571 (17) | 0.082 (2) | 0.0292 (12) | −0.0164 (14) | −0.0008 (12) | 0.0105 (12) |
C13 | 0.0536 (16) | 0.0647 (17) | 0.0414 (14) | −0.0043 (13) | −0.0045 (12) | 0.0210 (12) |
C14 | 0.0402 (13) | 0.0442 (13) | 0.0363 (11) | −0.0029 (9) | 0.0007 (10) | 0.0084 (9) |
C16 | 0.0615 (17) | 0.0585 (16) | 0.0531 (15) | 0.0001 (13) | 0.0294 (14) | 0.0034 (13) |
C23 | 0.0418 (13) | 0.0575 (15) | 0.0489 (14) | 0.0053 (11) | 0.0159 (12) | −0.0057 (11) |
C24 | 0.0398 (13) | 0.0577 (15) | 0.0416 (13) | −0.0068 (11) | 0.0145 (11) | −0.0011 (11) |
C25 | 0.0325 (11) | 0.0420 (12) | 0.0316 (10) | −0.0053 (9) | 0.0063 (9) | 0.0016 (9) |
C26 | 0.0440 (13) | 0.0374 (12) | 0.0384 (12) | −0.0115 (9) | 0.0093 (10) | 0.0010 (9) |
C27 | 0.0339 (11) | 0.0295 (10) | 0.0368 (11) | −0.0040 (8) | 0.0040 (9) | −0.0012 (8) |
C29 | 0.0317 (11) | 0.0336 (10) | 0.0314 (10) | 0.0029 (8) | 0.0003 (9) | −0.0038 (8) |
C30 | 0.0360 (12) | 0.0480 (13) | 0.0342 (11) | 0.0030 (9) | 0.0052 (10) | −0.0002 (9) |
C31 | 0.0441 (14) | 0.0651 (16) | 0.0338 (12) | 0.0128 (12) | 0.0046 (11) | −0.0032 (11) |
C32 | 0.0551 (16) | 0.0638 (17) | 0.0389 (13) | 0.0143 (13) | −0.0047 (12) | −0.0177 (12) |
C33 | 0.0500 (15) | 0.0437 (13) | 0.0498 (15) | 0.0008 (10) | −0.0049 (12) | −0.0166 (11) |
C34 | 0.0354 (12) | 0.0360 (11) | 0.0394 (11) | 0.0021 (9) | −0.0001 (10) | −0.0058 (9) |
C36 | 0.077 (2) | 0.083 (2) | 0.088 (2) | 0.0088 (18) | 0.041 (2) | −0.0262 (19) |
Cl1 | 0.0816 (5) | 0.0564 (4) | 0.0646 (4) | 0.0299 (4) | 0.0148 (4) | −0.0024 (3) |
Cl2 | 0.0781 (5) | 0.0376 (3) | 0.0578 (4) | −0.0074 (3) | −0.0059 (4) | 0.0052 (3) |
N1 | 0.0304 (9) | 0.0303 (8) | 0.0324 (9) | 0.0001 (7) | 0.0077 (7) | 0.0013 (7) |
N2 | 0.0353 (10) | 0.0325 (9) | 0.0352 (9) | −0.0014 (7) | 0.0097 (8) | 0.0031 (7) |
N8 | 0.0350 (10) | 0.0325 (9) | 0.0280 (8) | 0.0007 (7) | 0.0039 (7) | 0.0019 (7) |
N15 | 0.0456 (11) | 0.0372 (10) | 0.0415 (10) | 0.0088 (8) | 0.0041 (9) | 0.0103 (8) |
N21 | 0.0360 (10) | 0.0318 (9) | 0.0410 (10) | 0.0004 (7) | 0.0124 (9) | −0.0020 (7) |
N22 | 0.0450 (11) | 0.0348 (10) | 0.0530 (12) | 0.0017 (8) | 0.0192 (10) | −0.0056 (8) |
N28 | 0.0320 (9) | 0.0334 (9) | 0.0290 (8) | −0.0048 (7) | 0.0032 (7) | −0.0017 (7) |
N35 | 0.0402 (11) | 0.0340 (9) | 0.0444 (11) | −0.0097 (8) | 0.0038 (9) | −0.0042 (8) |
Ni1 | 0.02805 (17) | 0.02532 (15) | 0.02813 (16) | 0.00003 (9) | 0.00537 (11) | −0.00006 (9) |
O40 | 0.0727 (13) | 0.0399 (10) | 0.0399 (10) | 0.0190 (9) | 0.0104 (9) | 0.0077 (8) |
O41 | 0.0584 (12) | 0.0340 (9) | 0.0389 (9) | −0.0089 (8) | −0.0002 (9) | −0.0029 (7) |
O42 | 0.109 (2) | 0.0789 (16) | 0.0530 (12) | 0.0330 (14) | 0.0093 (13) | −0.0121 (11) |
O43 | 0.0950 (19) | 0.0756 (16) | 0.0803 (17) | −0.0158 (14) | 0.0112 (16) | 0.0099 (14) |
Geometric parameters (Å, º) top
C3—N2 | 1.348 (3) | C25—N21 | 1.328 (3) |
C3—C4 | 1.372 (3) | C25—C26 | 1.503 (3) |
C3—C16 | 1.490 (3) | C26—C27 | 1.491 (3) |
C4—C5 | 1.390 (3) | C27—N28 | 1.324 (3) |
C5—N1 | 1.330 (3) | C27—N35 | 1.344 (3) |
C5—C6 | 1.494 (3) | C29—C30 | 1.393 (3) |
C6—C7 | 1.491 (3) | C29—N28 | 1.401 (3) |
C7—N8 | 1.319 (3) | C29—C34 | 1.401 (3) |
C7—N15 | 1.349 (3) | C30—C31 | 1.382 (3) |
C9—C10 | 1.393 (3) | C31—C32 | 1.393 (4) |
C9—C14 | 1.395 (3) | C32—C33 | 1.374 (4) |
C9—N8 | 1.402 (3) | C33—C34 | 1.394 (3) |
C10—C11 | 1.386 (3) | C34—N35 | 1.373 (3) |
C11—C12 | 1.393 (4) | N1—N2 | 1.358 (2) |
C12—C13 | 1.375 (4) | N1—Ni1 | 2.0671 (17) |
C13—C14 | 1.391 (3) | N8—Ni1 | 2.0857 (17) |
C14—N15 | 1.378 (3) | N21—N22 | 1.354 (3) |
C23—N22 | 1.344 (3) | N21—Ni1 | 2.0611 (18) |
C23—C24 | 1.367 (4) | N28—Ni1 | 2.0962 (17) |
C23—C36 | 1.497 (4) | Ni1—O40 | 2.0992 (18) |
C24—C25 | 1.395 (3) | Ni1—O41 | 2.1183 (17) |
| | | |
N2—C3—C4 | 105.98 (19) | C33—C32—C31 | 121.4 (2) |
N2—C3—C16 | 122.6 (2) | C32—C33—C34 | 116.8 (2) |
C4—C3—C16 | 131.4 (2) | N35—C34—C33 | 132.3 (2) |
C3—C4—C5 | 106.37 (19) | N35—C34—C29 | 105.30 (19) |
N1—C5—C4 | 110.47 (19) | C33—C34—C29 | 122.3 (2) |
N1—C5—C6 | 122.20 (18) | C5—N1—N2 | 105.23 (16) |
C4—C5—C6 | 127.32 (19) | C5—N1—Ni1 | 125.00 (14) |
C7—C6—C5 | 114.79 (18) | N2—N1—Ni1 | 129.18 (13) |
N8—C7—N15 | 112.12 (19) | C3—N2—N1 | 111.94 (18) |
N8—C7—C6 | 125.59 (19) | C7—N8—C9 | 105.71 (18) |
N15—C7—C6 | 122.23 (19) | C7—N8—Ni1 | 122.19 (14) |
C10—C9—C14 | 120.2 (2) | C9—N8—Ni1 | 131.83 (15) |
C10—C9—N8 | 131.2 (2) | C7—N15—C14 | 107.92 (19) |
C14—C9—N8 | 108.64 (19) | C25—N21—N22 | 105.37 (18) |
C11—C10—C9 | 117.2 (2) | C25—N21—Ni1 | 126.98 (15) |
C10—C11—C12 | 121.7 (3) | N22—N21—Ni1 | 127.34 (14) |
C13—C12—C11 | 121.8 (2) | C23—N22—N21 | 111.9 (2) |
C12—C13—C14 | 116.4 (3) | C27—N28—C29 | 105.20 (17) |
N15—C14—C13 | 131.7 (2) | C27—N28—Ni1 | 122.08 (14) |
N15—C14—C9 | 105.60 (19) | C29—N28—Ni1 | 132.68 (14) |
C13—C14—C9 | 122.7 (2) | C27—N35—C34 | 108.24 (18) |
N22—C23—C24 | 106.3 (2) | N21—Ni1—N1 | 175.87 (7) |
N22—C23—C36 | 121.3 (3) | N21—Ni1—N8 | 91.57 (7) |
C24—C23—C36 | 132.3 (3) | N1—Ni1—N8 | 85.97 (7) |
C23—C24—C25 | 106.2 (2) | N21—Ni1—N28 | 85.11 (7) |
N21—C25—C24 | 110.2 (2) | N1—Ni1—N28 | 91.70 (7) |
N21—C25—C26 | 120.87 (19) | N8—Ni1—N28 | 92.93 (7) |
C24—C25—C26 | 128.9 (2) | N21—Ni1—O40 | 89.77 (8) |
C27—C26—C25 | 113.67 (18) | N1—Ni1—O40 | 93.01 (7) |
N28—C27—N35 | 112.35 (19) | N8—Ni1—O40 | 174.08 (8) |
N28—C27—C26 | 125.80 (19) | N28—Ni1—O40 | 92.93 (8) |
N35—C27—C26 | 121.84 (19) | N21—Ni1—O41 | 90.55 (7) |
C30—C29—N28 | 131.0 (2) | N1—Ni1—O41 | 92.78 (7) |
C30—C29—C34 | 120.1 (2) | N8—Ni1—O41 | 90.26 (7) |
N28—C29—C34 | 108.88 (19) | N28—Ni1—O41 | 174.68 (7) |
C31—C30—C29 | 117.3 (2) | O40—Ni1—O41 | 83.96 (8) |
C30—C31—C32 | 122.1 (2) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2···Cl2 | 0.86 | 2.47 | 3.2696 (19) | 155 |
N15—H15···Cl2i | 0.86 | 2.33 | 3.179 (2) | 169 |
N22—H22···O42 | 0.86 | 2.51 | 3.242 (4) | 144 |
N22—H22···Cl1 | 0.86 | 2.75 | 3.473 (2) | 142 |
N35—H35···Cl1ii | 0.86 | 2.33 | 3.176 (2) | 168 |
O40—H40A···Cl1 | 0.79 (2) | 2.42 (2) | 3.198 (2) | 167 (3) |
O40—H40B···O42iii | 0.79 (2) | 1.89 (2) | 2.672 (3) | 175 (4) |
O41—H41A···O43 | 0.79 (2) | 1.98 (2) | 2.770 (3) | 174 (3) |
O41—H41B···Cl2iv | 0.78 (2) | 2.47 (3) | 3.1865 (19) | 153 (4) |
O42—H42A···Cl1 | 0.97 (3) | 2.18 (3) | 3.148 (3) | 170 (4) |
O42—H42B···Cl2iv | 0.98 (3) | 2.30 (3) | 3.241 (3) | 161 (4) |
O43—H43A···Cl1 | 0.98 (3) | 2.30 (3) | 3.211 (3) | 155 (4) |
O43—H43B···Cl2 | 0.97 (3) | 2.19 (3) | 3.159 (3) | 171 (4) |
Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+2, y+1/2, −z+1/2; (iii) x, −y+1/2, z+1/2; (iv) x, −y+1/2, z−1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.