Of the three fumarate groups in the title compound, [Tb
2(C
4H
2O
4)
3(H
2O)
4]·C
3H
7NO, one lies on a special position of site symmetry
, whereas the other two lie on special positions of site symmetry 2. The three link the water-coordinated Tb atoms to form a layer structure. The water molecules interact within each layer, and the disordered
N,
N-dimethylformamide molecules occupy the space between adjacent layers. The Tb atom shows square–antiprismatic coordination.
Supporting information
CCDC reference: 632024
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.006 Å
- Disorder in main residue
- R factor = 0.024
- wR factor = 0.076
- Data-to-parameter ratio = 16.5
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT415_ALERT_2_A Short Inter D-H..H-X H1W1 .. H8'C .. 1.86 Ang.
| Author Response: ... This is a artifact of not allowing the methyl group to rotate so
as to fit the electron density. The methyl groups of the DMF are disordered.
|
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 ............ 0.25 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.85
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7'
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8'
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Tb1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O7
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O7'
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1'
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.09
PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
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: C15 H21 N1 O17 Tb2
Atom count from _chemical_formula_moiety:C15 H21 N2 O17 Tb2
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.846
Tmax scaled 0.367 Tmin scaled 0.311
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
17 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
12 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: atomic coordinates from published structure (Reference?); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2007).
Poly[[tetraaquabis(µ
4-fumarato-
κ4O:
O':
O'':
O''')(µ
2-fumarato-
κ4O,
O':
O'',
O'''')diterbium(III)]
N,
N-dimethylformamide solvate]
top
Crystal data top
[Tb2(C4H2O4)3(H2O)4]·C3H7NO | F(000) = 1536 |
Mr = 805.17 | Dx = 1.883 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 11960 reflections |
a = 16.422 (7) Å | θ = 3.1–27.5° |
b = 18.079 (9) Å | µ = 5.01 mm−1 |
c = 9.631 (3) Å | T = 295 K |
β = 96.71 (2)° | Block, green |
V = 2840 (2) Å3 | 0.25 × 0.23 × 0.20 mm |
Z = 4 | |
Data collection top
Rigaki R-AXIS IP area-detector diffractometer | 3258 independent reflections |
Radiation source: fine-focus sealed tube | 2976 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
ω scans | θmax = 27.5°, θmin = 3.1° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −21→21 |
Tmin = 0.367, Tmax = 0.434 | k = −23→23 |
13547 measured reflections | l = −11→12 |
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)] = 0.024 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.076 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0475P)2 + 12.1038P] where P = (Fo2 + 2Fc2)/3 |
3258 reflections | (Δ/σ)max = 0.001 |
198 parameters | Δρmax = 1.16 e Å−3 |
48 restraints | Δρmin = −0.65 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Tb1 | 0.249656 (9) | 0.513399 (10) | 0.532361 (16) | 0.01778 (8) | |
O1 | 0.1979 (2) | 0.39360 (17) | 0.6023 (3) | 0.0334 (7) | |
O2 | 0.2915 (2) | 0.38392 (18) | 0.4586 (3) | 0.0334 (7) | |
O3 | 0.17932 (18) | 0.48211 (16) | 0.3139 (3) | 0.0273 (6) | |
O4 | 0.11733 (17) | 0.4629 (2) | 0.1016 (3) | 0.0286 (6) | |
O5 | 0.37118 (18) | 0.5345 (2) | 0.4357 (3) | 0.0374 (8) | |
O6 | 0.3464 (2) | 0.5227 (2) | 0.2084 (4) | 0.0453 (10) | |
O1W | 0.2183 (2) | 0.62429 (19) | 0.3923 (3) | 0.0419 (8) | |
H1W1 | 0.1824 | 0.6497 | 0.4280 | 0.050* | |
H1W2 | 0.1998 | 0.6120 | 0.3094 | 0.050* | |
O2W | 0.2793 (2) | 0.6243 (2) | 0.6683 (3) | 0.0433 (9) | |
H2W1 | 0.2719 | 0.6161 | 0.7529 | 0.052* | |
H2W2 | 0.2476 | 0.6588 | 0.6356 | 0.052* | |
C1 | 0.2425 (3) | 0.3550 (3) | 0.5333 (4) | 0.0318 (10) | |
C2 | 0.2349 (3) | 0.2732 (3) | 0.5425 (5) | 0.0379 (10) | |
H2 | 0.2071 | 0.2538 | 0.6130 | 0.045* | |
C3 | 0.1155 (2) | 0.4720 (2) | 0.2303 (4) | 0.0202 (7) | |
C4 | 0.0356 (2) | 0.4703 (2) | 0.2891 (4) | 0.0241 (8) | |
H4 | 0.0360 | 0.4692 | 0.3858 | 0.029* | |
C5 | 0.3937 (2) | 0.5284 (2) | 0.3161 (4) | 0.0246 (8) | |
C6 | 0.4842 (2) | 0.5294 (3) | 0.3090 (4) | 0.0302 (9) | |
H6 | 0.5193 | 0.5301 | 0.3921 | 0.036* | |
O7 | 0.1403 (7) | 0.7579 (6) | 0.4186 (12) | 0.0317 (18) | 0.25 |
N1 | 0.0307 (8) | 0.7442 (7) | 0.5318 (15) | 0.044 (3) | 0.25 |
C7 | 0.1038 (8) | 0.7781 (8) | 0.5176 (15) | 0.059 (4) | 0.25 |
H7 | 0.1251 | 0.8146 | 0.5794 | 0.071* | 0.25 |
C8 | −0.0004 (12) | 0.6870 (13) | 0.433 (3) | 0.070 (6) | 0.25 |
H8A | −0.0517 | 0.6688 | 0.4573 | 0.105* | 0.25 |
H8B | 0.0384 | 0.6471 | 0.4359 | 0.105* | 0.25 |
H8C | −0.0082 | 0.7074 | 0.3403 | 0.105* | 0.25 |
C9 | −0.0167 (14) | 0.7637 (14) | 0.645 (2) | 0.094 (7) | 0.25 |
H9A | −0.0655 | 0.7341 | 0.6385 | 0.141* | 0.25 |
H9B | −0.0315 | 0.8151 | 0.6375 | 0.141* | 0.25 |
H9C | 0.0155 | 0.7549 | 0.7329 | 0.141* | 0.25 |
O7' | 0.1679 (6) | 0.7466 (6) | 0.5943 (12) | 0.0317 (18) | 0.25 |
N1' | 0.0389 (8) | 0.7597 (8) | 0.4712 (14) | 0.044 (3) | 0.25 |
C7' | 0.1152 (8) | 0.7872 (8) | 0.5333 (14) | 0.059 (4) | 0.25 |
H7' | 0.1258 | 0.8375 | 0.5279 | 0.071* | 0.25 |
C8' | 0.0284 (11) | 0.6799 (9) | 0.486 (3) | 0.070 (6) | 0.25 |
H8'A | −0.0244 | 0.6656 | 0.4404 | 0.105* | 0.25 |
H8'B | 0.0323 | 0.6673 | 0.5831 | 0.105* | 0.25 |
H8'C | 0.0704 | 0.6545 | 0.4432 | 0.105* | 0.25 |
C9' | −0.0173 (12) | 0.8140 (15) | 0.403 (2) | 0.094 (7) | 0.25 |
H9'A | −0.0669 | 0.7899 | 0.3644 | 0.141* | 0.25 |
H9'B | 0.0077 | 0.8378 | 0.3296 | 0.141* | 0.25 |
H9'C | −0.0298 | 0.8503 | 0.4702 | 0.141* | 0.25 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Tb1 | 0.01182 (11) | 0.02661 (12) | 0.01545 (11) | −0.00061 (6) | 0.00393 (7) | −0.00092 (6) |
O1 | 0.0454 (18) | 0.0274 (15) | 0.0292 (15) | 0.0009 (13) | 0.0118 (13) | −0.0028 (12) |
O2 | 0.0436 (18) | 0.0329 (16) | 0.0251 (14) | 0.0081 (14) | 0.0089 (13) | 0.0006 (12) |
O3 | 0.0161 (13) | 0.0386 (17) | 0.0262 (15) | −0.0023 (11) | −0.0024 (11) | −0.0021 (12) |
O4 | 0.0179 (13) | 0.0502 (17) | 0.0191 (13) | −0.0036 (13) | 0.0083 (10) | 0.0014 (13) |
O5 | 0.0206 (14) | 0.074 (2) | 0.0196 (14) | −0.0043 (15) | 0.0104 (12) | 0.0011 (15) |
O6 | 0.0164 (14) | 0.094 (3) | 0.0250 (16) | −0.0059 (16) | 0.0001 (13) | −0.0102 (17) |
O1W | 0.069 (2) | 0.0347 (17) | 0.0225 (14) | 0.0067 (16) | 0.0079 (15) | −0.0008 (13) |
O2W | 0.066 (2) | 0.0434 (19) | 0.0210 (14) | −0.0169 (17) | 0.0098 (15) | −0.0033 (13) |
C1 | 0.045 (3) | 0.030 (2) | 0.0199 (19) | 0.0055 (18) | 0.0016 (18) | −0.0003 (15) |
C2 | 0.054 (3) | 0.032 (2) | 0.030 (2) | 0.005 (2) | 0.012 (2) | 0.0032 (17) |
C3 | 0.0152 (16) | 0.0271 (19) | 0.0191 (17) | −0.0009 (14) | 0.0047 (14) | 0.0011 (14) |
C4 | 0.0174 (17) | 0.041 (2) | 0.0154 (15) | −0.0006 (16) | 0.0071 (14) | −0.0004 (15) |
C5 | 0.0153 (17) | 0.037 (2) | 0.0224 (18) | −0.0015 (15) | 0.0053 (14) | 0.0010 (16) |
C6 | 0.0146 (17) | 0.057 (3) | 0.0194 (18) | 0.0001 (18) | 0.0031 (14) | 0.0031 (19) |
O7 | 0.027 (4) | 0.023 (4) | 0.047 (4) | 0.001 (3) | 0.012 (3) | 0.001 (4) |
N1 | 0.035 (5) | 0.041 (7) | 0.061 (8) | −0.001 (4) | 0.022 (6) | 0.012 (6) |
C7 | 0.055 (6) | 0.058 (7) | 0.071 (7) | −0.009 (6) | 0.033 (6) | −0.009 (6) |
C8 | 0.069 (10) | 0.064 (8) | 0.076 (10) | −0.005 (7) | 0.006 (8) | 0.008 (8) |
C9 | 0.097 (11) | 0.094 (11) | 0.092 (10) | −0.002 (8) | 0.017 (8) | 0.008 (8) |
O7' | 0.027 (4) | 0.023 (4) | 0.047 (4) | 0.001 (3) | 0.012 (3) | 0.001 (4) |
N1' | 0.035 (5) | 0.041 (7) | 0.061 (8) | −0.001 (4) | 0.022 (6) | 0.012 (6) |
C7' | 0.055 (6) | 0.058 (7) | 0.071 (7) | −0.009 (6) | 0.033 (6) | −0.009 (6) |
C8' | 0.069 (10) | 0.064 (8) | 0.076 (10) | −0.005 (7) | 0.006 (8) | 0.008 (8) |
C9' | 0.097 (11) | 0.094 (11) | 0.092 (10) | −0.002 (8) | 0.017 (8) | 0.008 (8) |
Geometric parameters (Å, º) top
Tb1—O1 | 2.450 (3) | N1'—C7' | 1.414 (9) |
Tb1—O2 | 2.564 (3) | N1'—C9' | 1.451 (10) |
Tb1—O3 | 2.348 (3) | N1'—C8' | 1.461 (10) |
Tb1—O4i | 2.385 (3) | O1W—H1W1 | 0.85 |
Tb1—O5 | 2.330 (3) | O1W—H1W2 | 0.85 |
Tb1—O6i | 2.280 (3) | O2W—H2W1 | 0.85 |
Tb1—O1W | 2.437 (3) | O2W—H2W2 | 0.85 |
Tb1—O2W | 2.412 (3) | C2—H2 | 0.9300 |
O1—C1 | 1.256 (5) | C4—H4 | 0.9300 |
O2—C1 | 1.256 (5) | C6—H6 | 0.9300 |
O3—C3 | 1.259 (5) | C7—H7 | 0.9300 |
O4—C3 | 1.254 (5) | C8—H8A | 0.9600 |
O5—C5 | 1.254 (5) | C8—H8B | 0.9600 |
O6—C5 | 1.225 (6) | C8—H8C | 0.9600 |
C1—C2 | 1.487 (7) | C9—H9A | 0.9600 |
C2—C2ii | 1.309 (9) | C9—H9B | 0.9600 |
C3—C4 | 1.489 (5) | C9—H9C | 0.9600 |
C4—C4iii | 1.314 (8) | C7'—H7' | 0.9300 |
C5—C6 | 1.496 (5) | C8'—H8'A | 0.9600 |
C6—C6iv | 1.303 (8) | C8'—H8'B | 0.9600 |
O7—C7 | 1.239 (10) | C8'—H8'C | 0.9600 |
N1—C7 | 1.370 (9) | C9'—H9'A | 0.9600 |
N1—C8 | 1.457 (10) | C9'—H9'B | 0.9600 |
N1—C9 | 1.453 (10) | C9'—H9'C | 0.9600 |
O7'—C7' | 1.230 (10) | | |
| | | |
O1—Tb1—O2 | 51.8 (1) | C7—N1—C9 | 121.3 (11) |
O1—Tb1—O3 | 83.3 (1) | C8—N1—C9 | 119.0 (15) |
O1—Tb1—O4i | 74.0 (1) | O7—C7—N1 | 117.0 (9) |
O1—Tb1—O5 | 126.5 (1) | C7'—N1'—C9' | 116.0 (10) |
O1—Tb1—O6i | 77.1 (1) | C7'—N1'—C8' | 114.5 (9) |
O1—Tb1—O1W | 145.3 (1) | C9'—N1'—C8' | 129.5 (14) |
O1—Tb1—O2W | 129.8 (1) | O7'—C7'—N1' | 122.2 (10) |
O2—Tb1—O3 | 69.6 (1) | Tb1—O1W—H1W1 | 109.5 |
O2—Tb1—O4i | 121.6 (1) | Tb1—O1W—H1W2 | 109.5 |
O2—Tb1—O5 | 76.6 (1) | H1W1—O1W—H1W2 | 109.5 |
O2—Tb1—O6i | 76.0 (1) | Tb1—O2W—H2W1 | 109.5 |
O2—Tb1—O1W | 130.1 (1) | Tb1—O2W—H2W2 | 109.5 |
O2—Tb1—O2W | 149.9 (1) | C2ii—C2—H2 | 118.0 |
O3—Tb1—O4i | 85.7 (1) | C1—C2—H2 | 118.0 |
O3—Tb1—O5 | 92.1 (1) | C4iii—C4—H4 | 118.5 |
O3—Tb1—O6i | 145.6 (1) | C3—C4—H4 | 118.5 |
O3—Tb1—O1W | 69.7 (1) | C6iv—C6—H6 | 118.7 |
O3—Tb1—O2W | 137.2 (1) | C5—C6—H6 | 118.7 |
O4i—Tb1—O5 | 158.9 (2) | O7—C7—H7 | 121.5 |
O4i—Tb1—O6i | 115.0 (1) | N1—C7—H7 | 121.5 |
O4i—Tb1—O1W | 82.3 (1) | N1—C8—H8A | 109.5 |
O4i—Tb1—O2W | 80.3 (1) | N1—C8—H8B | 109.5 |
O5—Tb1—O6i | 77.8 (1) | H8A—C8—H8B | 109.5 |
O5—Tb1—O1W | 77.3 (1) | N1—C8—H8C | 109.5 |
O5—Tb1—O2W | 87.3 (1) | H8A—C8—H8C | 109.5 |
O6i—Tb1—O2W | 75.9 (1) | H8B—C8—H8C | 109.5 |
O6i—Tb1—O1W | 137.0 (1) | N1—C9—H9A | 109.5 |
O1W—Tb1—O2W | 68.5 (1) | N1—C9—H9B | 109.5 |
C1—O1—Tb1 | 95.9 (3) | H9A—C9—H9B | 109.5 |
C1—O2—Tb1 | 90.6 (3) | N1—C9—H9C | 109.5 |
C3—O3—Tb1 | 153.4 (3) | H9A—C9—H9C | 109.5 |
C3—O4—Tb1v | 112.4 (2) | H9B—C9—H9C | 109.5 |
C5—O5—Tb1 | 135.3 (3) | O7'—C7'—H7' | 118.9 |
C5—O6—Tb1v | 166.2 (4) | N1'—C7'—H7' | 118.9 |
O2—C1—O1 | 121.6 (4) | N1'—C8'—H8'A | 109.5 |
O2—C1—C2 | 120.8 (4) | N1'—C8'—H8'B | 109.5 |
O1—C1—C2 | 117.6 (4) | H8'A—C8'—H8'B | 109.5 |
C2ii—C2—C1 | 124.1 (6) | N1'—C8'—H8'C | 109.5 |
O4—C3—O3 | 122.5 (3) | H8'A—C8'—H8'C | 109.5 |
O4—C3—C4 | 119.8 (3) | H8'B—C8'—H8'C | 109.5 |
O3—C3—C4 | 117.7 (3) | N1'—C9'—H9'A | 109.5 |
C4iii—C4—C3 | 123.0 (4) | N1'—C9'—H9'B | 109.5 |
O6—C5—O5 | 124.0 (4) | H9'A—C9'—H9'B | 109.5 |
O6—C5—C6 | 119.8 (4) | N1'—C9'—H9'C | 109.5 |
O5—C5—C6 | 116.2 (4) | H9'A—C9'—H9'C | 109.5 |
C6iv—C6—C5 | 122.6 (5) | H9'B—C9'—H9'C | 109.5 |
C7—N1—C8 | 119.7 (10) | | |
| | | |
O6i—Tb1—O1—C1 | −81.6 (3) | O1—Tb1—O5—C5 | 79.9 (5) |
O5—Tb1—O1—C1 | −17.7 (3) | O2—Tb1—O5—C5 | 65.2 (5) |
O3—Tb1—O1—C1 | 69.9 (3) | Tb1—O2—C1—O1 | 1.1 (4) |
O4i—Tb1—O1—C1 | 157.3 (3) | Tb1—O2—C1—C2 | −179.2 (4) |
O2W—Tb1—O1—C1 | −140.5 (3) | Tb1—O1—C1—O2 | −1.2 (4) |
O1W—Tb1—O1—C1 | 108.3 (3) | Tb1—O1—C1—C2 | 179.1 (3) |
O2—Tb1—O1—C1 | 0.6 (2) | O2—C1—C2—C2ii | −13.3 (9) |
O6i—Tb1—O2—C1 | 83.8 (3) | O1—C1—C2—C2ii | 166.4 (6) |
O5—Tb1—O2—C1 | 164.3 (3) | Tb1v—O4—C3—O3 | −9.4 (5) |
O3—Tb1—O2—C1 | −98.3 (3) | Tb1v—O4—C3—C4 | 171.2 (3) |
O4i—Tb1—O2—C1 | −27.2 (3) | Tb1—O3—C3—O4 | 169.1 (4) |
O2W—Tb1—O2—C1 | 104.8 (3) | Tb1—O3—C3—C4 | −11.5 (8) |
O1W—Tb1—O2—C1 | −135.4 (2) | O4—C3—C4—C4iii | −10.1 (5) |
O1—Tb1—O2—C1 | −0.6 (2) | O3—C3—C4—C4iii | 170.4 (2) |
O6i—Tb1—O3—C3 | 127.3 (6) | Tb1v—O6—C5—O5 | −62.9 (16) |
O5—Tb1—O3—C3 | −161.5 (6) | Tb1v—O6—C5—C6 | 118.1 (12) |
O4i—Tb1—O3—C3 | −2.4 (6) | Tb1—O5—C5—O6 | 16.4 (8) |
O2W—Tb1—O3—C3 | −73.2 (6) | Tb1—O5—C5—C6 | −164.5 (3) |
O1W—Tb1—O3—C3 | −85.8 (6) | O6—C5—C6—C6iv | 4.6 (6) |
O1—Tb1—O3—C3 | 72.0 (6) | O5—C5—C6—C6iv | −174.5 (3) |
O2—Tb1—O3—C3 | 123.6 (6) | C9—N1—C7—O7 | 179.8 (3) |
O6i—Tb1—O5—C5 | 143.5 (5) | C8—N1—C7—O7 | 0.2 (3) |
O3—Tb1—O5—C5 | −3.3 (5) | C7—N1—C9—C9vi | −55.8 (15) |
O4i—Tb1—O5—C5 | −86.6 (6) | C8—N1—C9—C9vi | 123.8 (15) |
O2W—Tb1—O5—C5 | −140.4 (5) | C9'—N1'—C7'—O7' | 179.9 (3) |
O1W—Tb1—O5—C5 | −71.9 (5) | C8'—N1'—C7'—O7' | 0.1 (3) |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) −x+1/2, −y+1/2, −z+1; (iii) −x, y, −z+1/2; (iv) −x+1, y, −z+1/2; (v) x, −y+1, z−1/2; (vi) −x, y, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O7 | 0.85 | 2.07 | 2.76 (1) | 137 |
O1W—H1W2···O1v | 0.85 | 1.99 | 2.793 (4) | 156 |
O2W—H2W1···O2i | 0.85 | 1.97 | 2.783 (4) | 160 |
O2W—H2W2···O7′ | 0.85 | 2.07 | 2.91 (1) | 169 |
Symmetry codes: (i) x, −y+1, z+1/2; (v) x, −y+1, z−1/2. |