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In the title compound, [Cu(C15H11N3)(H2O)](ClO4)2, the 4'-hydroxyterpyridine and water molecule are coordinated in the Cu equatorial plane and the two perchlorate ions are semicoordinate in the axial positions. The crystal structure is stabilized by hydrogen bonds between the 4'-hydroxy group, the coordinated water molecule and the perchlorate ions, forming two-dimensional sheets.
Supporting information
CCDC reference: 283974
Key indicators
- Single-crystal X-ray study
- T = 158 K
- Mean (C-C) = 0.012 Å
- R factor = 0.058
- wR factor = 0.137
- Data-to-parameter ratio = 9.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 24.00 Deg.
| Author Response: see _publ_section_exptl_refinement
|
Alert level B
THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5723
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6]..... 24.00 Deg.
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu - O1 .. 10.22 su
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cl1
Alert level C
REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a
centrosymmetric structure
sine(theta)/lambda 0.5723
Proportion of unique data used 1.0000
Ratio reflections to parameters 9.6471
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.65 mm
PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.65
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.83 Ratio
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C15 H13 Cl2 Cu N3 O10
1 ALERT level A = In general: serious problem
5 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 ALERT type 2 Indicator that the structure model may be wrong or deficient
8 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: XSCANS (Siemens, 1992); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1985); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Aqua(4'-hydroxy-2,2',6',6''-terpyridyl)copper(II) perchlorate
top
Crystal data top
[Cu(C15H11N3)(H2O)](ClO4)2 | F(000) = 1068 |
Mr = 529.72 | Dx = 1.908 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 17 reflections |
a = 8.487 (4) Å | θ = 4.9–12.2° |
b = 11.230 (3) Å | µ = 1.54 mm−1 |
c = 19.662 (8) Å | T = 158 K |
β = 100.19 (3)° | Plate, blue |
V = 1844.4 (13) Å3 | 0.65 × 0.22 × 0.05 mm |
Z = 4 | |
Data collection top
Siemens P4 diffractometer | 1455 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.058 |
Graphite monochromator | θmax = 24.0°, θmin = 2.1° |
ω scans | h = −9→1 |
Absorption correction: ψ scan (SHELXTL; Sheldrick, 1985) | k = 0→12 |
Tmin = 0.634, Tmax = 0.926 | l = −20→22 |
2982 measured reflections | 3 standard reflections every 397 reflections |
2788 independent reflections | intensity decay: 5.8% |
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)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.137 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.85 | w = 1/[σ2(Fo2) + (0.0591P)2] where P = (Fo2 + 2Fc2)/3 |
2788 reflections | (Δ/σ)max < 0.001 |
289 parameters | Δρmax = 0.97 e Å−3 |
12 restraints | Δρmin = −0.76 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 | |
Cu | 0.16187 (12) | −0.19260 (10) | 0.35796 (5) | 0.0207 (3) | |
N1 | −0.0418 (8) | −0.2663 (6) | 0.3777 (4) | 0.0186 (17) | |
C2 | −0.1791 (9) | −0.2830 (7) | 0.3328 (4) | 0.022 (2) | |
H2 | −0.1860 | −0.2554 | 0.2867 | 0.026* | |
C3 | −0.3100 (10) | −0.3386 (7) | 0.3511 (5) | 0.027 (2) | |
H3 | −0.4060 | −0.3480 | 0.3185 | 0.032* | |
C4 | −0.2991 (10) | −0.3806 (8) | 0.4182 (5) | 0.025 (2) | |
H4 | −0.3878 | −0.4193 | 0.4320 | 0.030* | |
C5 | −0.1555 (9) | −0.3654 (7) | 0.4653 (5) | 0.023 (2) | |
H5 | −0.1448 | −0.3933 | 0.5115 | 0.028* | |
C6 | −0.0310 (9) | −0.3088 (7) | 0.4426 (4) | 0.0195 (19) | |
N7 | 0.2302 (8) | −0.2323 (5) | 0.4533 (3) | 0.0161 (16) | |
C7 | 0.1279 (9) | −0.2902 (7) | 0.4866 (4) | 0.0176 (19) | |
C8 | 0.1777 (9) | −0.3273 (7) | 0.5529 (5) | 0.024 (2) | |
H8 | 0.1051 | −0.3669 | 0.5769 | 0.029* | |
C9 | 0.3346 (10) | −0.3073 (8) | 0.5855 (4) | 0.024 (2) | |
O9 | 0.3801 (7) | −0.3484 (6) | 0.6493 (3) | 0.0328 (18) | |
H9 | 0.472 (10) | −0.350 (9) | 0.665 (5) | 0.039* | |
C10 | 0.4396 (10) | −0.2496 (8) | 0.5486 (4) | 0.024 (2) | |
H10 | 0.5485 | −0.2369 | 0.5687 | 0.029* | |
C11 | 0.3812 (9) | −0.2122 (7) | 0.4833 (4) | 0.0174 (19) | |
C12 | 0.4695 (9) | −0.1434 (7) | 0.4366 (4) | 0.018 (2) | |
C13 | 0.6207 (9) | −0.0939 (8) | 0.4572 (5) | 0.025 (2) | |
H13 | 0.6758 | −0.1036 | 0.5033 | 0.030* | |
C14 | 0.6899 (10) | −0.0308 (8) | 0.4101 (5) | 0.026 (2) | |
H14 | 0.7939 | 0.0023 | 0.4232 | 0.031* | |
C15 | 0.6079 (10) | −0.0163 (8) | 0.3445 (5) | 0.027 (2) | |
H15 | 0.6525 | 0.0286 | 0.3116 | 0.033* | |
C16 | 0.4569 (10) | −0.0688 (8) | 0.3265 (5) | 0.027 (2) | |
H16 | 0.4022 | −0.0616 | 0.2802 | 0.032* | |
N17 | 0.3856 (8) | −0.1289 (6) | 0.3719 (4) | 0.0221 (17) | |
O10 | 0.1055 (8) | −0.1677 (6) | 0.2590 (3) | 0.0287 (17) | |
H10A | 0.113 (11) | −0.222 (8) | 0.234 (5) | 0.034* | |
H10B | 0.091 (11) | −0.102 (8) | 0.242 (5) | 0.034* | |
Cl1 | 0.0752 (3) | 0.1095 (2) | 0.35891 (12) | 0.0271 (6) | |
O1 | 0.0744 (8) | 0.0038 (6) | 0.3973 (4) | 0.059 (2) | |
O3 | 0.1609 (8) | 0.1992 (7) | 0.3996 (4) | 0.067 (2) | |
O5 | −0.0827 (7) | 0.1521 (6) | 0.3350 (3) | 0.0465 (19) | |
O7 | 0.1533 (10) | 0.0880 (7) | 0.3005 (4) | 0.076 (3) | |
Cl2 | 0.2448 (2) | −0.50559 (19) | 0.34697 (11) | 0.0205 (5) | |
O2 | 0.0769 (7) | −0.5214 (5) | 0.3457 (3) | 0.0265 (15) | |
O4 | 0.3287 (7) | −0.5140 (5) | 0.4162 (3) | 0.0276 (15) | |
O6 | 0.3020 (6) | −0.5957 (5) | 0.3054 (3) | 0.0268 (15) | |
O8 | 0.2728 (7) | −0.3911 (5) | 0.3186 (3) | 0.0280 (15) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu | 0.0198 (5) | 0.0225 (6) | 0.0206 (6) | −0.0011 (5) | 0.0054 (4) | 0.0024 (6) |
N1 | 0.018 (4) | 0.009 (4) | 0.029 (4) | 0.006 (3) | 0.005 (3) | 0.008 (3) |
C2 | 0.023 (5) | 0.019 (5) | 0.021 (5) | 0.003 (4) | 0.000 (4) | 0.007 (4) |
C3 | 0.017 (5) | 0.015 (5) | 0.048 (6) | 0.001 (4) | 0.004 (4) | −0.007 (5) |
C4 | 0.021 (5) | 0.024 (6) | 0.032 (6) | −0.009 (4) | 0.010 (4) | 0.005 (5) |
C5 | 0.024 (5) | 0.018 (5) | 0.032 (5) | 0.002 (4) | 0.019 (4) | 0.002 (4) |
C6 | 0.027 (4) | 0.009 (4) | 0.026 (5) | 0.005 (4) | 0.015 (4) | 0.008 (4) |
N7 | 0.021 (4) | 0.008 (4) | 0.021 (4) | 0.001 (3) | 0.010 (3) | −0.003 (3) |
C7 | 0.023 (4) | 0.009 (5) | 0.023 (5) | 0.001 (4) | 0.011 (4) | 0.000 (4) |
C8 | 0.024 (5) | 0.015 (5) | 0.036 (6) | 0.000 (4) | 0.009 (4) | −0.002 (4) |
C9 | 0.035 (4) | 0.014 (4) | 0.022 (4) | 0.010 (4) | 0.005 (4) | 0.005 (4) |
O9 | 0.021 (3) | 0.051 (5) | 0.026 (4) | 0.005 (3) | 0.004 (3) | 0.006 (3) |
C10 | 0.022 (5) | 0.021 (5) | 0.029 (6) | 0.002 (4) | 0.005 (4) | −0.006 (4) |
C11 | 0.013 (4) | 0.014 (4) | 0.024 (4) | 0.009 (3) | 0.003 (3) | −0.003 (4) |
C12 | 0.016 (4) | 0.018 (5) | 0.022 (5) | 0.003 (4) | 0.009 (4) | 0.005 (4) |
C13 | 0.021 (5) | 0.024 (5) | 0.028 (5) | 0.002 (4) | 0.000 (4) | −0.002 (5) |
C14 | 0.022 (5) | 0.028 (6) | 0.029 (6) | −0.007 (4) | 0.006 (4) | −0.006 (5) |
C15 | 0.026 (5) | 0.021 (5) | 0.038 (6) | −0.005 (4) | 0.013 (5) | −0.008 (5) |
C16 | 0.032 (5) | 0.027 (6) | 0.022 (5) | 0.002 (5) | 0.005 (4) | −0.007 (4) |
N17 | 0.017 (4) | 0.020 (4) | 0.032 (5) | 0.003 (3) | 0.011 (4) | 0.000 (4) |
O10 | 0.039 (4) | 0.020 (4) | 0.028 (4) | 0.000 (3) | 0.008 (3) | 0.005 (3) |
Cl1 | 0.0295 (12) | 0.0191 (13) | 0.0321 (13) | 0.0024 (11) | 0.0037 (10) | −0.0012 (11) |
O1 | 0.047 (4) | 0.047 (5) | 0.088 (6) | −0.009 (4) | 0.027 (4) | 0.033 (5) |
O3 | 0.059 (5) | 0.045 (5) | 0.084 (6) | −0.017 (4) | −0.023 (4) | 0.005 (5) |
O5 | 0.026 (4) | 0.058 (5) | 0.054 (5) | 0.000 (3) | 0.002 (3) | 0.022 (4) |
O7 | 0.113 (7) | 0.055 (5) | 0.078 (6) | 0.042 (5) | 0.063 (6) | 0.021 (5) |
Cl2 | 0.0228 (11) | 0.0189 (12) | 0.0205 (12) | −0.0003 (10) | 0.0054 (9) | 0.0005 (10) |
O2 | 0.027 (3) | 0.017 (4) | 0.039 (4) | −0.002 (3) | 0.013 (3) | −0.009 (3) |
O4 | 0.031 (3) | 0.034 (4) | 0.016 (3) | −0.001 (3) | −0.002 (3) | −0.002 (3) |
O6 | 0.029 (3) | 0.021 (3) | 0.031 (4) | 0.004 (3) | 0.006 (3) | −0.010 (3) |
O8 | 0.032 (3) | 0.025 (4) | 0.029 (4) | 0.001 (3) | 0.010 (3) | 0.007 (3) |
Geometric parameters (Å, º) top
Cu—N7 | 1.914 (7) | C10—C11 | 1.359 (11) |
Cu—O10 | 1.940 (7) | C10—H10 | 0.9500 |
Cu—N17 | 2.002 (7) | C11—C12 | 1.497 (10) |
Cu—N1 | 2.015 (6) | C12—N17 | 1.354 (10) |
N1—C2 | 1.345 (10) | C12—C13 | 1.391 (11) |
N1—C6 | 1.349 (10) | C13—C14 | 1.377 (11) |
C2—C3 | 1.376 (10) | C13—H13 | 0.9500 |
C2—H2 | 0.9500 | C14—C15 | 1.362 (12) |
C3—C4 | 1.388 (12) | C14—H14 | 0.9500 |
C3—H3 | 0.9500 | C15—C16 | 1.398 (11) |
C4—C5 | 1.406 (12) | C15—H15 | 0.9500 |
C4—H4 | 0.9500 | C16—N17 | 1.345 (10) |
C5—C6 | 1.373 (10) | C16—H16 | 0.9500 |
C5—H5 | 0.9500 | O10—H10A | 0.79 (9) |
C6—C7 | 1.483 (11) | O10—H10B | 0.80 (9) |
N7—C11 | 1.332 (10) | Cl1—O3 | 1.406 (7) |
N7—C7 | 1.344 (9) | Cl1—O1 | 1.407 (7) |
C7—C8 | 1.362 (11) | Cl1—O5 | 1.423 (6) |
C8—C9 | 1.390 (11) | Cl1—O7 | 1.444 (7) |
C8—H8 | 0.9500 | Cl2—O4 | 1.423 (6) |
C9—O9 | 1.328 (10) | Cl2—O2 | 1.432 (6) |
C9—C10 | 1.403 (11) | Cl2—O8 | 1.438 (6) |
O9—H9 | 0.79 (9) | Cl2—O6 | 1.438 (6) |
| | | |
N7—Cu—O10 | 173.7 (3) | C11—C10—H10 | 120.9 |
N7—Cu—N17 | 80.4 (3) | C9—C10—H10 | 120.9 |
O10—Cu—N17 | 98.4 (3) | N7—C11—C10 | 121.8 (7) |
N7—Cu—N1 | 80.6 (3) | N7—C11—C12 | 111.3 (7) |
O10—Cu—N1 | 100.7 (3) | C10—C11—C12 | 126.8 (7) |
N17—Cu—N1 | 161.0 (3) | N17—C12—C13 | 122.0 (7) |
C2—N1—C6 | 118.5 (7) | N17—C12—C11 | 113.6 (7) |
C2—N1—Cu | 127.1 (6) | C13—C12—C11 | 124.4 (8) |
C6—N1—Cu | 114.2 (5) | C14—C13—C12 | 119.5 (8) |
N1—C2—C3 | 122.5 (8) | C14—C13—H13 | 120.3 |
N1—C2—H2 | 118.7 | C12—C13—H13 | 120.3 |
C3—C2—H2 | 118.7 | C15—C14—C13 | 119.4 (8) |
C2—C3—C4 | 118.8 (8) | C15—C14—H14 | 120.3 |
C2—C3—H3 | 120.6 | C13—C14—H14 | 120.3 |
C4—C3—H3 | 120.6 | C14—C15—C16 | 118.8 (9) |
C3—C4—C5 | 119.3 (7) | C14—C15—H15 | 120.6 |
C3—C4—H4 | 120.4 | C16—C15—H15 | 120.6 |
C5—C4—H4 | 120.4 | N17—C16—C15 | 122.9 (8) |
C6—C5—C4 | 118.0 (8) | N17—C16—H16 | 118.6 |
C6—C5—H5 | 121.0 | C15—C16—H16 | 118.6 |
C4—C5—H5 | 121.0 | C16—N17—C12 | 117.4 (7) |
N1—C6—C5 | 122.9 (8) | C16—N17—Cu | 128.0 (6) |
N1—C6—C7 | 113.9 (7) | C12—N17—Cu | 114.5 (5) |
C5—C6—C7 | 123.2 (7) | Cu—O10—H10A | 118 (7) |
C11—N7—C7 | 121.3 (7) | Cu—O10—H10B | 122 (7) |
C11—N7—Cu | 119.7 (5) | H10A—O10—H10B | 119 (9) |
C7—N7—Cu | 118.7 (5) | O3—Cl1—O1 | 110.5 (5) |
N7—C7—C8 | 119.8 (8) | O3—Cl1—O5 | 108.0 (4) |
N7—C7—C6 | 112.5 (7) | O1—Cl1—O5 | 111.5 (4) |
C8—C7—C6 | 127.7 (7) | O3—Cl1—O7 | 107.9 (5) |
C7—C8—C9 | 120.1 (8) | O1—Cl1—O7 | 109.4 (5) |
C7—C8—H8 | 120.0 | O5—Cl1—O7 | 109.4 (5) |
C9—C8—H8 | 120.0 | O4—Cl2—O2 | 109.7 (4) |
O9—C9—C8 | 118.3 (8) | O4—Cl2—O8 | 110.0 (4) |
O9—C9—C10 | 122.9 (8) | O2—Cl2—O8 | 109.7 (4) |
C8—C9—C10 | 118.7 (8) | O4—Cl2—O6 | 109.6 (4) |
C9—O9—H9 | 118 (7) | O2—Cl2—O6 | 109.7 (3) |
C11—C10—C9 | 118.2 (8) | O8—Cl2—O6 | 108.2 (3) |
| | | |
N7—Cu—N1—C2 | −178.0 (7) | C7—C8—C9—O9 | −177.7 (8) |
O10—Cu—N1—C2 | −4.3 (7) | C7—C8—C9—C10 | −0.6 (13) |
N17—Cu—N1—C2 | 177.4 (7) | O9—C9—C10—C11 | 179.2 (8) |
N7—Cu—N1—C6 | −2.2 (6) | C8—C9—C10—C11 | 2.2 (12) |
O10—Cu—N1—C6 | 171.6 (6) | C7—N7—C11—C10 | 0.4 (11) |
N17—Cu—N1—C6 | −6.7 (12) | Cu—N7—C11—C10 | −173.3 (6) |
C6—N1—C2—C3 | 1.8 (12) | C7—N7—C11—C12 | −178.3 (7) |
Cu—N1—C2—C3 | 177.5 (6) | Cu—N7—C11—C12 | 7.9 (8) |
N1—C2—C3—C4 | −1.0 (13) | C9—C10—C11—N7 | −2.2 (12) |
C2—C3—C4—C5 | 0.0 (13) | C9—C10—C11—C12 | 176.4 (8) |
C3—C4—C5—C6 | 0.0 (12) | N7—C11—C12—N17 | −7.6 (10) |
C2—N1—C6—C5 | −1.8 (12) | C10—C11—C12—N17 | 173.7 (8) |
Cu—N1—C6—C5 | −178.0 (6) | N7—C11—C12—C13 | 169.9 (8) |
C2—N1—C6—C7 | 177.4 (7) | C10—C11—C12—C13 | −8.8 (13) |
Cu—N1—C6—C7 | 1.2 (9) | N17—C12—C13—C14 | −1.7 (13) |
C4—C5—C6—N1 | 0.9 (13) | C11—C12—C13—C14 | −179.1 (8) |
C4—C5—C6—C7 | −178.2 (8) | C12—C13—C14—C15 | 1.1 (13) |
N17—Cu—N7—C11 | −4.7 (6) | C13—C14—C15—C16 | −1.6 (13) |
N1—Cu—N7—C11 | 176.9 (6) | C14—C15—C16—N17 | 2.9 (13) |
N17—Cu—N7—C7 | −178.6 (6) | C15—C16—N17—C12 | −3.5 (12) |
N1—Cu—N7—C7 | 2.9 (6) | C15—C16—N17—Cu | 172.2 (6) |
C11—N7—C7—C8 | 1.3 (11) | C13—C12—N17—C16 | 2.9 (12) |
Cu—N7—C7—C8 | 175.1 (6) | C11—C12—N17—C16 | −179.5 (7) |
C11—N7—C7—C6 | −176.9 (7) | C13—C12—N17—Cu | −173.4 (6) |
Cu—N7—C7—C6 | −3.0 (9) | C11—C12—N17—Cu | 4.2 (8) |
N1—C6—C7—N7 | 1.1 (10) | N7—Cu—N17—C16 | −176.0 (7) |
C5—C6—C7—N7 | −179.8 (7) | O10—Cu—N17—C16 | 10.3 (7) |
N1—C6—C7—C8 | −176.9 (8) | N1—Cu—N17—C16 | −171.4 (7) |
C5—C6—C7—C8 | 2.3 (13) | N7—Cu—N17—C12 | −0.2 (6) |
N7—C7—C8—C9 | −1.1 (12) | O10—Cu—N17—C12 | −173.9 (6) |
C6—C7—C8—C9 | 176.7 (8) | N1—Cu—N17—C12 | 4.4 (12) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H9···O6i | 0.79 (9) | 2.00 (9) | 2.760 (8) | 163 (10) |
O10—H10A···O5ii | 0.79 (9) | 1.95 (9) | 2.725 (9) | 167 (10) |
O10—H10B···O7 | 0.80 (9) | 2.44 (9) | 2.993 (10) | 127 (8) |
O10—H10B···O2iii | 0.80 (9) | 2.23 (9) | 2.864 (9) | 136 (9) |
Symmetry codes: (i) −x+1, −y−1, −z+1; (ii) −x, y−1/2, −z+1/2; (iii) −x, y+1/2, −z+1/2. |
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