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metal-organic compounds
The title compound, [Co2(C10H2O8)(C12H8N2)2(H2O)2]n, adopts a linear chain structure in which the tetra-anionic ligand, which lies on a special position of site symmetry, uses two O atoms of one carboxylate group to bind to one Co atom and the O atom of the carboxyl group at the ortho position to bind to another Co atom. Each Co atom is also chelated by the N-heterocycle, and its sixth coordination site is occupied by a water molecule.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804026765/cf6381sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804026765/cf6381Isup2.hkl |
CCDC reference: 255466
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.013 Å
- R factor = 0.074
- wR factor = 0.195
- Data-to-parameter ratio = 11.4
checkCIF/PLATON results
No syntax errors found
Alert level A ABSTM02_ALERT_3_A The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.157 0.933 Tmin' and Tmax expected: 0.694 0.932 RR' = 0.226 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large ............. 0.22
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.02 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.99 PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.60 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 63 O1W -CO1 -N1 -C2 120.90 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 68 O1W -CO1 -N1 -C1 -59.20 1.40 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(6), Rep 110(2) ...... 3.00 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555
Alert level G FORMU01_ALERT_1_G 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: C34 H22 Co2 N4 O10 Atom count from _chemical_formula_moiety:
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); 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.
catena-Poly[bis[aqua(1,10-phenanthroline)cobalt(II)]-µ4-1,2,4,5-
benzenetetracarboxylato] top
Crystal data top
[Co2(C10H2O8)(C12H8N2)2(H2O)2] | F(000) = 776 |
Mr = 764.42 | Dx = 1.682 Mg m−3 |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yab | Cell parameters from 759 reflections |
a = 7.542 (2) Å | θ = 2.4–19.9° |
b = 21.220 (5) Å | µ = 1.17 mm−1 |
c = 9.478 (2) Å | T = 295 K |
β = 95.836 (4)° | Bar, orange |
V = 1509.1 (6) Å3 | 0.31 × 0.09 × 0.06 mm |
Z = 2 |
Data collection top
Bruker APEX area-detector diffractometer | 2647 independent reflections |
Radiation source: fine-focus sealed tube | 1827 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.074 |
φ and ω scans | θmax = 25.0°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −8→5 |
Tmin = 0.157, Tmax = 0.933 | k = −22→25 |
7206 measured reflections | l = −8→11 |
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)] = 0.074 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.195 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0914P)2 + 1.3411P] where P = (Fo2 + 2Fc2)/3 |
2647 reflections | (Δ/σ)max = 0.001 |
232 parameters | Δρmax = 1.32 e Å−3 |
3 restraints | Δρmin = −0.44 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Co1 | 1.04533 (11) | 0.35895 (4) | 0.35260 (9) | 0.0261 (3) | |
O1 | 0.7685 (6) | 0.3943 (2) | 0.2966 (5) | 0.0370 (12) | |
O2 | 0.9321 (6) | 0.4236 (2) | 0.4897 (5) | 0.0322 (11) | |
O3 | 0.2881 (6) | 0.34408 (19) | 0.4591 (5) | 0.0355 (12) | |
O4 | 0.5732 (6) | 0.32861 (19) | 0.5194 (5) | 0.0380 (12) | |
O1w | 0.9319 (7) | 0.2902 (2) | 0.4671 (7) | 0.0532 (15) | |
H1w1 | 0.826 (4) | 0.295 (3) | 0.488 (8) | 0.064* | |
H1w2 | 0.965 (8) | 0.253 (1) | 0.484 (8) | 0.064* | |
C1 | 1.1777 (9) | 0.3999 (4) | 0.0864 (7) | 0.0403 (18) | |
C2 | 1.1399 (10) | 0.4884 (3) | 0.2192 (9) | 0.047 (2) | |
H2 | 1.1018 | 0.5070 | 0.2997 | 0.057* | |
C3 | 1.2053 (12) | 0.5266 (5) | 0.1173 (11) | 0.068 (3) | |
H3 | 1.2136 | 0.5699 | 0.1320 | 0.082* | |
C4 | 1.2569 (12) | 0.5016 (5) | −0.0024 (11) | 0.071 (3) | |
H4 | 1.3001 | 0.5271 | −0.0710 | 0.086* | |
C5 | 1.2438 (11) | 0.4360 (5) | −0.0212 (10) | 0.059 (2) | |
C6 | 1.2827 (15) | 0.4035 (7) | −0.1479 (10) | 0.086 (4) | |
H6 | 1.3245 | 0.4267 | −0.2209 | 0.104* | |
C7 | 1.2609 (16) | 0.3412 (7) | −0.1648 (10) | 0.090 (4) | |
H7 | 1.2857 | 0.3224 | −0.2493 | 0.108* | |
C8 | 1.2001 (13) | 0.3031 (5) | −0.0548 (9) | 0.064 (3) | |
C9 | 1.1854 (14) | 0.2374 (5) | −0.0606 (10) | 0.078 (3) | |
H9 | 1.2086 | 0.2158 | −0.1421 | 0.093* | |
C10 | 1.1376 (12) | 0.2056 (4) | 0.0525 (9) | 0.063 (3) | |
H10 | 1.1319 | 0.1618 | 0.0507 | 0.076* | |
C11 | 1.0969 (11) | 0.2384 (4) | 0.1716 (9) | 0.052 (2) | |
H11 | 1.0630 | 0.2157 | 0.2483 | 0.062* | |
C12 | 1.1582 (10) | 0.3325 (4) | 0.0704 (7) | 0.0435 (19) | |
C13 | 0.7867 (8) | 0.4230 (3) | 0.4116 (7) | 0.0247 (14) | |
C14 | 0.6357 (8) | 0.4610 (3) | 0.4598 (6) | 0.0222 (13) | |
C15 | 0.4736 (8) | 0.4344 (3) | 0.4886 (6) | 0.0247 (14) | |
C16 | 0.3407 (8) | 0.4739 (3) | 0.5279 (6) | 0.0250 (14) | |
H16 | 0.2324 | 0.4565 | 0.5466 | 0.030* | |
C17 | 0.4432 (8) | 0.3640 (3) | 0.4874 (7) | 0.0262 (14) | |
N1 | 1.1300 (7) | 0.4262 (3) | 0.2054 (6) | 0.0372 (14) | |
N2 | 1.1041 (7) | 0.3008 (3) | 0.1813 (6) | 0.0354 (14) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0214 (5) | 0.0189 (5) | 0.0393 (6) | 0.0024 (4) | 0.0095 (4) | 0.0004 (4) |
O1 | 0.031 (3) | 0.040 (3) | 0.042 (3) | 0.003 (2) | 0.012 (2) | −0.013 (2) |
O2 | 0.020 (2) | 0.028 (2) | 0.048 (3) | 0.0049 (19) | 0.002 (2) | −0.009 (2) |
O3 | 0.019 (3) | 0.019 (2) | 0.068 (3) | −0.0028 (19) | −0.001 (2) | −0.004 (2) |
O4 | 0.023 (3) | 0.020 (2) | 0.072 (3) | 0.006 (2) | 0.008 (2) | 0.000 (2) |
O1w | 0.033 (3) | 0.021 (3) | 0.110 (5) | 0.006 (2) | 0.034 (3) | 0.014 (3) |
C1 | 0.032 (4) | 0.051 (5) | 0.039 (4) | 0.011 (4) | 0.007 (3) | 0.018 (4) |
C2 | 0.040 (5) | 0.037 (4) | 0.063 (5) | 0.000 (4) | 0.003 (4) | 0.020 (4) |
C3 | 0.058 (6) | 0.064 (6) | 0.082 (7) | −0.012 (5) | 0.003 (5) | 0.038 (5) |
C4 | 0.054 (6) | 0.081 (7) | 0.080 (7) | −0.007 (5) | 0.012 (5) | 0.058 (6) |
C5 | 0.037 (5) | 0.080 (7) | 0.062 (6) | 0.005 (4) | 0.018 (4) | 0.032 (5) |
C6 | 0.090 (8) | 0.124 (10) | 0.050 (6) | 0.016 (8) | 0.029 (6) | 0.043 (7) |
C7 | 0.094 (9) | 0.138 (11) | 0.041 (6) | 0.034 (8) | 0.024 (5) | 0.009 (7) |
C8 | 0.072 (7) | 0.076 (7) | 0.045 (5) | 0.025 (5) | 0.016 (5) | 0.004 (5) |
C9 | 0.108 (9) | 0.086 (8) | 0.039 (5) | 0.043 (7) | 0.006 (5) | −0.024 (5) |
C10 | 0.068 (7) | 0.063 (6) | 0.059 (6) | 0.024 (5) | 0.001 (5) | −0.024 (5) |
C11 | 0.058 (6) | 0.041 (5) | 0.054 (5) | 0.014 (4) | −0.003 (4) | −0.004 (4) |
C12 | 0.042 (5) | 0.057 (5) | 0.032 (4) | 0.015 (4) | 0.007 (3) | 0.014 (4) |
C13 | 0.024 (4) | 0.013 (3) | 0.038 (4) | 0.000 (3) | 0.010 (3) | 0.003 (3) |
C14 | 0.019 (3) | 0.022 (3) | 0.027 (3) | −0.001 (3) | 0.006 (3) | 0.002 (3) |
C15 | 0.029 (4) | 0.017 (3) | 0.028 (3) | 0.004 (3) | −0.001 (3) | −0.001 (2) |
C16 | 0.019 (3) | 0.022 (3) | 0.035 (4) | −0.001 (3) | 0.006 (3) | 0.003 (3) |
C17 | 0.027 (4) | 0.021 (3) | 0.032 (3) | 0.002 (3) | 0.010 (3) | 0.002 (3) |
N1 | 0.031 (3) | 0.035 (3) | 0.047 (4) | 0.004 (3) | 0.009 (3) | 0.010 (3) |
N2 | 0.032 (3) | 0.037 (3) | 0.037 (3) | 0.006 (3) | 0.001 (3) | 0.001 (3) |
Geometric parameters (Å, º) top
Co1—O1 | 2.231 (5) | C4—H4 | 0.930 |
Co1—O2 | 2.128 (4) | C5—C6 | 1.441 (14) |
Co1—O3i | 2.024 (4) | C6—C7 | 1.340 (15) |
Co1—O1w | 2.055 (5) | C6—H6 | 0.930 |
Co1—N1 | 2.139 (6) | C7—C8 | 1.431 (14) |
Co1—N2 | 2.122 (6) | C7—H7 | 0.930 |
O1—C13 | 1.244 (7) | C8—C9 | 1.400 (13) |
O2—C13 | 1.259 (7) | C8—C12 | 1.404 (11) |
O3—C17 | 1.247 (7) | C9—C10 | 1.346 (13) |
O3—Co1ii | 2.024 (4) | C9—H9 | 0.930 |
O4—C17 | 1.248 (7) | C10—C11 | 1.388 (11) |
O1w—H1w1 | 0.85 (1) | C10—H10 | 0.930 |
O1w—H1w2 | 0.85 (1) | C11—N2 | 1.327 (9) |
C1—N1 | 1.340 (9) | C11—H11 | 0.930 |
C1—C5 | 1.406 (10) | C12—N2 | 1.346 (9) |
C1—C12 | 1.445 (11) | C13—C14 | 1.505 (8) |
C2—N1 | 1.328 (9) | C14—C16iii | 1.395 (8) |
C2—C3 | 1.389 (11) | C14—C15 | 1.399 (8) |
C2—H2 | 0.930 | C15—C16 | 1.387 (8) |
C3—C4 | 1.345 (14) | C15—C17 | 1.510 (8) |
C3—H3 | 0.930 | C16—C14iii | 1.395 (8) |
C4—C5 | 1.406 (13) | C16—H16 | 0.930 |
O1—Co1—O2 | 60.3 (2) | C6—C7—C8 | 121.0 (10) |
O1—Co1—O3i | 161.5 (2) | C6—C7—H7 | 119.5 |
O1—Co1—O1w | 86.2 (2) | C8—C7—H7 | 119.5 |
O1—Co1—N1 | 87.4 (2) | C9—C8—C12 | 116.8 (8) |
O1—Co1—N2 | 106.1 (2) | C9—C8—C7 | 124.3 (9) |
O2—Co1—O3i | 101.3 (2) | C12—C8—C7 | 118.8 (9) |
O2—Co1—N1 | 97.6 (2) | C10—C9—C8 | 119.7 (8) |
O2—Co1—N2 | 166.1 (2) | C10—C9—H9 | 120.2 |
O2—Co1—O1w | 85.5 (2) | C8—C9—H9 | 120.2 |
O3i—Co1—O1w | 91.7 (2) | C9—C10—C11 | 119.6 (9) |
O3i—Co1—N1 | 96.6 (2) | C9—C10—H10 | 120.2 |
O3i—Co1—N2 | 92.4 (2) | C11—C10—H10 | 120.2 |
O1w—Co1—N1 | 170.4 (2) | N2—C11—C10 | 123.1 (8) |
O1w—Co1—N2 | 97.0 (2) | N2—C11—H11 | 118.4 |
N1—Co1—N2 | 77.9 (2) | C10—C11—H11 | 118.4 |
C13—O1—Co1 | 86.5 (4) | N2—C12—C8 | 123.4 (8) |
C13—O2—Co1 | 90.8 (4) | N2—C12—C1 | 116.7 (6) |
C17—O3—Co1ii | 146.7 (4) | C8—C12—C1 | 119.9 (7) |
Co1—O1w—H1w1 | 119 (4) | O1—C13—O2 | 122.2 (6) |
Co1—O1w—H1w2 | 130 (4) | O1—C13—C14 | 120.6 (6) |
H1w1—O1w—H1w2 | 110 (2) | O2—C13—C14 | 117.1 (5) |
N1—C1—C5 | 122.0 (8) | C16iii—C14—C15 | 119.4 (5) |
N1—C1—C12 | 117.9 (6) | C16iii—C14—C13 | 117.5 (5) |
C5—C1—C12 | 120.2 (7) | C15—C14—C13 | 123.1 (5) |
N1—C2—C3 | 122.1 (8) | C16—C15—C14 | 118.5 (5) |
N1—C2—H2 | 119.0 | C16—C15—C17 | 119.1 (6) |
C3—C2—H2 | 119.0 | C14—C15—C17 | 122.3 (5) |
C4—C3—C2 | 120.7 (9) | C15—C16—C14iii | 122.1 (6) |
C4—C3—H3 | 119.7 | C15—C16—H16 | 119.0 |
C2—C3—H3 | 119.7 | C14iii—C16—H16 | 119.0 |
C3—C4—C5 | 118.3 (8) | O3—C17—O4 | 122.9 (5) |
C3—C4—H4 | 120.8 | O3—C17—C15 | 118.4 (5) |
C5—C4—H4 | 120.8 | O4—C17—C15 | 118.6 (6) |
C4—C5—C1 | 118.2 (9) | C2—N1—C1 | 118.7 (6) |
C4—C5—C6 | 124.2 (9) | C2—N1—Co1 | 128.1 (5) |
C1—C5—C6 | 117.5 (9) | C1—N1—Co1 | 113.3 (5) |
C7—C6—C5 | 122.6 (9) | C11—N2—C12 | 117.2 (7) |
C7—C6—H6 | 118.7 | C11—N2—Co1 | 128.5 (5) |
C5—C6—H6 | 118.7 | C12—N2—Co1 | 114.2 (5) |
O3i—Co1—O1—C13 | −0.1 (8) | C13—C14—C15—C16 | −177.9 (6) |
O1w—Co1—O1—C13 | 84.0 (4) | C16iii—C14—C15—C17 | −175.6 (5) |
N2—Co1—O1—C13 | −179.8 (4) | C13—C14—C15—C17 | 6.1 (9) |
O2—Co1—O1—C13 | −2.9 (3) | C14—C15—C16—C14iii | −0.4 (10) |
N1—Co1—O1—C13 | −103.2 (4) | C17—C15—C16—C14iii | 175.7 (5) |
O3i—Co1—O2—C13 | −176.2 (3) | Co1ii—O3—C17—O4 | −152.6 (6) |
O1w—Co1—O2—C13 | −85.4 (4) | Co1ii—O3—C17—C15 | 29.8 (11) |
N2—Co1—O2—C13 | 15.4 (10) | C16—C15—C17—O3 | 31.5 (9) |
N1—Co1—O2—C13 | 85.5 (4) | C14—C15—C17—O3 | −152.6 (6) |
O1—Co1—O2—C13 | 2.9 (3) | C16—C15—C17—O4 | −146.2 (6) |
N1—C2—C3—C4 | 1.9 (13) | C14—C15—C17—O4 | 29.7 (9) |
C2—C3—C4—C5 | −0.4 (13) | C3—C2—N1—C1 | −2.9 (11) |
C3—C4—C5—C1 | −0.1 (13) | C3—C2—N1—Co1 | 177.0 (6) |
C3—C4—C5—C6 | 175.6 (9) | C5—C1—N1—C2 | 2.4 (10) |
N1—C1—C5—C4 | −0.9 (11) | C12—C1—N1—C2 | −177.2 (6) |
C12—C1—C5—C4 | 178.7 (7) | C5—C1—N1—Co1 | −177.5 (6) |
N1—C1—C5—C6 | −176.9 (8) | C12—C1—N1—Co1 | 2.9 (8) |
C12—C1—C5—C6 | 2.7 (11) | O3i—Co1—N1—C2 | −89.7 (6) |
C4—C5—C6—C7 | −176.8 (10) | O1w—Co1—N1—C2 | 120.9 (12) |
C1—C5—C6—C7 | −1.1 (15) | N2—Co1—N1—C2 | 179.2 (6) |
C5—C6—C7—C8 | −1.2 (17) | O2—Co1—N1—C2 | 12.6 (6) |
C6—C7—C8—C9 | −175.6 (11) | O1—Co1—N1—C2 | 72.2 (6) |
C6—C7—C8—C12 | 1.9 (15) | O3i—Co1—N1—C1 | 90.2 (5) |
C12—C8—C9—C10 | −1.7 (14) | O1w—Co1—N1—C1 | −59.2 (14) |
C7—C8—C9—C10 | 175.8 (9) | N2—Co1—N1—C1 | −0.9 (5) |
C8—C9—C10—C11 | 2.4 (14) | O2—Co1—N1—C1 | −167.5 (5) |
C9—C10—C11—N2 | −0.6 (13) | O1—Co1—N1—C1 | −107.9 (5) |
C9—C8—C12—N2 | −0.7 (13) | C10—C11—N2—C12 | −1.8 (11) |
C7—C8—C12—N2 | −178.4 (8) | C10—C11—N2—Co1 | 179.5 (6) |
C9—C8—C12—C1 | 177.3 (8) | C8—C12—N2—C11 | 2.5 (11) |
C7—C8—C12—C1 | −0.3 (12) | C1—C12—N2—C11 | −175.7 (6) |
N1—C1—C12—N2 | −4.2 (10) | C8—C12—N2—Co1 | −178.6 (6) |
C5—C1—C12—N2 | 176.2 (6) | C1—C12—N2—Co1 | 3.2 (8) |
N1—C1—C12—C8 | 177.6 (7) | O3i—Co1—N2—C11 | 81.3 (6) |
C5—C1—C12—C8 | −2.0 (11) | O1w—Co1—N2—C11 | −10.8 (6) |
Co1—O1—C13—O2 | 5.0 (6) | O2—Co1—N2—C11 | −110.1 (9) |
Co1—O1—C13—C14 | −177.6 (5) | N1—Co1—N2—C11 | 177.4 (6) |
Co1—O2—C13—O1 | −5.3 (6) | O1—Co1—N2—C11 | −98.9 (6) |
Co1—O2—C13—C14 | 177.3 (4) | O3i—Co1—N2—C12 | −97.5 (5) |
O1—C13—C14—C16iii | −115.2 (7) | O1w—Co1—N2—C12 | 170.5 (5) |
O2—C13—C14—C16iii | 62.3 (7) | O2—Co1—N2—C12 | 71.1 (10) |
O1—C13—C14—C15 | 63.1 (8) | N1—Co1—N2—C12 | −1.3 (5) |
O2—C13—C14—C15 | −119.4 (6) | O1—Co1—N2—C12 | 82.4 (5) |
C16iii—C14—C15—C16 | 0.4 (10) |
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z; (iii) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O4 | 0.85 (1) | 2.08 (2) | 2.916 (7) | 167 (6) |
O1w—H1w2···O4iv | 0.85 (1) | 1.92 (2) | 2.763 (6) | 172 (6) |
Symmetry code: (iv) x+1/2, −y+1/2, z. |
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