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The crystal structure of the title compound, [Y2(C10H8N2O4)2(C10H9N2O4)2(H2O)2][Y(C10H7N2O4)(H2O)5]2·6H2O, contains two independent mol­ecular units, viz. a centrosymmetric dimeric [Y(C20H8N4O8)2(H2O)]2 unit and a single [Y(C10H7N2O4)(H2O)5] unit. Both YIII ions have coordination number 8, with distorted dodeca­hedra as coordination polyhedra. Numerous inter­molecular hydrogen bonds link the mol­ecular units and three additional independent water mol­ecules into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053499/wm2068sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053499/wm2068Isup2.hkl
Contains datablock I

CCDC reference: 637281

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • Some non-H atoms missing
  • R factor = 0.044
  • wR factor = 0.114
  • Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level A ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 4.496 Value of mu given = 2.995 CHEMW01_ALERT_1_A The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.90 <> 1.10 Calculated formula weight = 1548.7986 Formula weight given = 1000.5000
Alert level B PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.74 PLAT416_ALERT_2_B Short Intra D-H..H-D H5 .. H9 .. 1.28 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O20W - H20B ... ? PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.849(10) ...... 5.00 su-Ra O14W -H14B 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.852(10) ...... 5.00 su-Ra O15W -H15B 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.85(5), Rep 0.851(10) ...... 5.00 su-Ra O15W -H15A 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.849(11) ...... 5.45 su-Ra O16W -H16B 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.85(5), Rep 0.847(10) ...... 5.00 su-Ra O17W -H17A 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.851(10) ...... 6.00 su-Ra O17W -H17B 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.845(10) ...... 5.00 su-Ra O20W -H20A 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(5), Rep 0.851(10) ...... 5.00 su-Ra O15W -H15A 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.851(10) ...... 6.00 su-Ra O17W -H17B 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(5), Rep 0.847(10) ...... 5.00 su-Ra O17W -H17A 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.849(11) ...... 5.45 su-Ra O16W -H16B 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.845(10) ...... 5.00 su-Ra O20W -H20A 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.852(10) ...... 5.00 su-Ra O15W -H15B 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.849(10) ...... 5.00 su-Ra O14W -H14B 1.555 1.555 PLAT736_ALERT_1_B H...A Calc 1.89(6), Rep 1.892(14) ...... 4.29 su-Ra H16B -O11 1.555 2.777
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.360 0.716 Tmin(prime) and Tmax expected: 0.240 0.384 RR(prime) = 0.804 Please check that your absorption correction is appropriate. CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. 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 ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.54 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.84 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.19 Ratio PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O9 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT414_ALERT_2_C Short Intra D-H..H-X H9 .. H19A .. 1.99 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H13A .. H20B .. 2.10 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H14B .. H21A .. 2.11 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H16A .. O19W .. 2.67 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H20B .. O10 .. 2.65 Ang. PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra O14W -H14A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra O16W -H16A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.843(10) ...... 4.00 su-Ra O13W -H13A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.846(10) ...... 3.00 su-Ra O13W -H13B 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra O18W -H18A 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.848(10) ...... 3.00 su-Ra O21W -H21B 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.848(10) ...... 4.00 su-Ra O20W -H20B 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra O19W -H19D 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.851(10) ...... 4.00 su-Ra O19W -H19E 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.851(10) ...... 4.00 su-Ra O19W -H19E 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra O14W -H14A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.846(10) ...... 3.00 su-Ra O13W -H13B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra O19W -H19D 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.843(10) ...... 4.00 su-Ra O13W -H13A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra O16W -H16A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra O16W -H16A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra O18W -H18A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.848(10) ...... 3.00 su-Ra O21W -H21B 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.848(10) ...... 4.00 su-Ra O20W -H20B 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.93(5), Rep 1.93(2) ...... 2.50 su-Ra H15A -O8 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.87(6), Rep 1.863(17) ...... 3.53 su-Ra H17B -O21W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.02(5), Rep 2.024(19) ...... 2.63 su-Ra H17A -O20W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.22(4), Rep 2.224(19) ...... 2.11 su-Ra H14A -O18W 1.555 1.655 PLAT736_ALERT_1_C H...A Calc 1.84(3), Rep 1.838(14) ...... 2.14 su-Ra H13B -O19W 1.555 1.656 PLAT736_ALERT_1_C H...A Calc 1.92(4), Rep 1.914(14) ...... 2.86 su-Ra H13A -O20W 1.555 1.655 PLAT736_ALERT_1_C H...A Calc 2.19(5), Rep 2.19(2) ...... 2.50 su-Ra H16A -O4 1.555 1.655 PLAT736_ALERT_1_C H...A Calc 1.87(3), Rep 1.871(14) ...... 2.14 su-Ra H18A -O5 1.555 2.566 PLAT736_ALERT_1_C H...A Calc 1.92(5), Rep 1.917(13) ...... 3.85 su-Ra H15B -O3 1.555 1.655 PLAT736_ALERT_1_C H...A Calc 1.87(5), Rep 1.871(16) ...... 3.12 su-Ra H14B -O21W 1.555 1.655
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C50 H61 N10 O30 Y3 Atom count from the _atom_site data: C30 H42 N6 O21 Y2 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 0.536 Tmax scaled 0.384 Tmin scaled 0.193 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C50 H61 N10 O30 Y3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 100.00 60.00 40.00 H 122.00 84.00 38.00 N 20.00 12.00 8.00 O 60.00 42.00 18.00 Y 6.00 4.00 2.00 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
2 ALERT level A = In general: serious problem 18 ALERT level B = Potentially serious problem 45 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 55 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.

Bis[µ-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2- hydroxybenzoylhydrazono)propanoato]yttrium(III)} bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3-)]yttrium(III)} hexahydrate top
Crystal data top
[Y2(C10H8N2O4)2(C10H9N2O4)2(H2O)2][Y(C10H7N2O4)(H2O)5]2·6H2OZ = 2
Mr = 2001.00F(000) = 1020
Triclinic, P1Dx = 1.672 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.7484 (10) ÅCell parameters from 2560 reflections
b = 14.746 (2) Åθ = 2.3–24.0°
c = 17.980 (3) ŵ = 3.00 mm1
α = 102.128 (2)°T = 293 K
β = 97.981 (2)°Prism, yellow
γ = 90.351 (2)°0.46 × 0.39 × 0.32 mm
V = 1987.7 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
6874 independent reflections
Radiation source: fine-focus sealed tube4815 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 25.0°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 89
Tmin = 0.360, Tmax = 0.716k = 1217
9888 measured reflectionsl = 2118
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.114H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0558P)2 + 0.4536P]
where P = (Fo2 + 2Fc2)/3
6874 reflections(Δ/σ)max = 0.004
608 parametersΔρmax = 0.72 e Å3
18 restraintsΔρmin = 0.51 e Å3
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
xyzUiso*/Ueq
Y10.01831 (6)0.81966 (3)0.58899 (3)0.02072 (14)
O70.2519 (4)0.8062 (2)0.66442 (18)0.0259 (8)
O30.0520 (4)0.9188 (2)0.70644 (18)0.0260 (8)
O80.5147 (4)0.7463 (2)0.6768 (2)0.0332 (9)
O60.1559 (4)0.7164 (2)0.4826 (2)0.0331 (9)
N20.1009 (5)0.9824 (2)0.6081 (2)0.0217 (9)
O20.1466 (4)0.8498 (2)0.49721 (19)0.0288 (8)
N40.1451 (5)0.6792 (2)0.5433 (2)0.0228 (9)
N30.0712 (5)0.6187 (3)0.4776 (2)0.0291 (10)
H90.12170.57060.45580.035*
C200.3640 (6)0.7458 (3)0.6438 (3)0.0251 (11)
C170.0865 (6)0.6427 (3)0.4515 (3)0.0263 (12)
C180.3035 (6)0.6721 (3)0.5722 (3)0.0261 (11)
Y20.84428 (6)0.81679 (3)0.90987 (3)0.02484 (14)
O110.7827 (4)0.9014 (2)1.0269 (2)0.0353 (9)
O100.8583 (5)0.6604 (2)0.8692 (2)0.0394 (9)
N60.7656 (5)0.7234 (3)0.9986 (2)0.0283 (10)
C270.8181 (6)0.6031 (3)0.9088 (3)0.0298 (12)
C260.8356 (6)0.5033 (3)0.8794 (3)0.0303 (12)
C250.8946 (7)0.4723 (4)0.8091 (3)0.0397 (14)
H250.92240.51560.78140.048*
C220.8138 (8)0.3433 (4)0.8893 (4)0.0484 (16)
H220.78630.29890.91610.058*
C210.7955 (7)0.4364 (4)0.9205 (3)0.0416 (14)
C230.8717 (8)0.3156 (4)0.8200 (4)0.0525 (17)
H230.88330.25280.80010.063*
C240.9129 (8)0.3801 (4)0.7794 (4)0.0517 (17)
H240.95280.36120.73230.062*
O90.7359 (6)0.4611 (3)0.9892 (2)0.0592 (13)
N50.7672 (5)0.6274 (3)0.9775 (2)0.0315 (10)
O120.6600 (5)0.9099 (2)1.1333 (2)0.0428 (10)
C280.7122 (6)0.7610 (3)1.0625 (3)0.0296 (12)
C300.7166 (6)0.8657 (3)1.0759 (3)0.0302 (12)
O40.0548 (5)1.0613 (2)0.7791 (2)0.0428 (10)
C100.0202 (6)1.0067 (3)0.7220 (3)0.0245 (11)
C110.1177 (7)0.4931 (3)0.3506 (3)0.0313 (12)
C160.1814 (6)0.5802 (3)0.3841 (3)0.0313 (12)
C80.0689 (6)1.0457 (3)0.6649 (3)0.0232 (11)
C90.1030 (6)1.1475 (3)0.6765 (3)0.0316 (13)
H9A0.15391.16050.63390.047*
H9B0.18201.16890.72320.047*
H9C0.00471.17890.67990.047*
C290.6518 (8)0.7098 (4)1.1174 (3)0.0464 (16)
H29A0.57810.65761.08960.070*
H29B0.58740.75031.15180.070*
H29C0.75080.68841.14650.070*
C120.2217 (7)0.4360 (4)0.2888 (3)0.0411 (14)
H120.18150.37870.26670.049*
C190.4284 (7)0.6006 (4)0.5418 (3)0.0483 (17)
H19A0.36730.55510.50010.073*
H19B0.47750.57080.58200.073*
H19C0.52000.63040.52370.073*
C140.4441 (8)0.5486 (5)0.2910 (4)0.063 (2)
H140.55160.56720.27050.076*
C130.3809 (8)0.4624 (4)0.2602 (4)0.0594 (19)
H130.44850.42250.21950.071*
C150.3443 (7)0.6054 (4)0.3523 (3)0.0480 (16)
H150.38640.66260.37330.058*
O14W1.0548 (5)0.7798 (3)0.8203 (2)0.0341 (9)
O15W0.7233 (5)0.8613 (3)0.7956 (2)0.0324 (8)
O50.0402 (5)0.4658 (2)0.3760 (2)0.0374 (9)
H50.06530.48830.42210.056*
O16W0.9624 (5)0.9641 (3)0.9110 (2)0.0380 (9)
O13W1.1187 (5)0.8166 (3)0.9811 (2)0.0411 (9)
N10.1824 (5)1.0022 (2)0.5502 (2)0.0225 (9)
H10.21571.05760.54930.027*
O17W0.5394 (5)0.7912 (3)0.8869 (3)0.0462 (10)
C60.3023 (6)0.9418 (3)0.4335 (3)0.0242 (11)
C70.2068 (6)0.9274 (3)0.4940 (3)0.0224 (11)
C10.3267 (6)1.0294 (3)0.4160 (3)0.0224 (11)
C20.4239 (6)1.0327 (3)0.3556 (3)0.0288 (12)
H20.44951.08990.34480.035*
C50.3630 (6)0.8608 (3)0.3879 (3)0.0309 (12)
H5A0.34280.80310.39880.037*
C30.4815 (6)0.9536 (4)0.3123 (3)0.0326 (13)
H30.54180.95790.27180.039*
C40.4508 (6)0.8671 (4)0.3282 (3)0.0351 (13)
H40.48970.81380.29850.042*
O10.2572 (4)1.1047 (2)0.45148 (18)0.0252 (8)
O18W0.1344 (5)0.7136 (2)0.6560 (2)0.0313 (8)
O21W0.3194 (5)0.8995 (3)0.8174 (2)0.0342 (9)
O20W0.2926 (6)0.6643 (3)0.9170 (3)0.0458 (10)
H14B1.128 (6)0.822 (3)0.817 (3)0.06 (2)*
H15B0.785 (6)0.879 (4)0.765 (3)0.054 (19)*
H20A0.314 (8)0.630 (3)0.949 (3)0.06 (2)*
H20B0.201 (5)0.642 (4)0.887 (3)0.06 (2)*
H21A0.319 (7)0.885 (3)0.7694 (8)0.038 (17)*
H21B0.325 (7)0.9577 (9)0.835 (3)0.044 (18)*
H18B0.243 (2)0.717 (4)0.658 (4)0.06 (2)*
H18A0.115 (7)0.6562 (11)0.644 (3)0.048 (18)*
H16A0.941 (8)0.981 (4)0.8683 (19)0.07 (2)*
H16B1.039 (7)1.006 (4)0.934 (4)0.11 (3)*
H13A1.166 (7)0.767 (2)0.964 (3)0.06 (2)*
O19W0.2921 (6)0.8859 (4)0.1214 (3)0.0628 (13)
H19D0.396 (4)0.897 (5)0.115 (4)0.10 (3)*
H13B1.165 (6)0.842 (3)1.0261 (13)0.047 (19)*
H14A1.008 (10)0.767 (6)0.7735 (16)0.15 (4)*
H17A0.475 (6)0.757 (3)0.905 (3)0.052 (19)*
H17B0.473 (7)0.821 (4)0.860 (3)0.08 (3)*
H15A0.640 (5)0.832 (4)0.764 (3)0.07 (2)*
H19E0.273 (14)0.894 (7)0.168 (2)0.19 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Y10.0219 (3)0.0174 (2)0.0224 (3)0.00523 (18)0.0051 (2)0.00181 (19)
O70.0227 (17)0.0237 (18)0.029 (2)0.0095 (14)0.0032 (15)0.0000 (14)
O30.0289 (19)0.0269 (19)0.0230 (19)0.0032 (14)0.0080 (15)0.0045 (15)
O80.0234 (19)0.033 (2)0.037 (2)0.0064 (15)0.0026 (17)0.0027 (16)
O60.0307 (19)0.0249 (19)0.037 (2)0.0141 (15)0.0025 (17)0.0037 (16)
N20.019 (2)0.026 (2)0.021 (2)0.0086 (16)0.0034 (17)0.0042 (18)
O20.039 (2)0.0203 (18)0.031 (2)0.0066 (15)0.0163 (16)0.0052 (15)
N40.028 (2)0.016 (2)0.023 (2)0.0078 (17)0.0009 (18)0.0020 (17)
N30.031 (2)0.021 (2)0.029 (3)0.0090 (18)0.001 (2)0.0060 (18)
C200.028 (3)0.021 (3)0.026 (3)0.000 (2)0.004 (2)0.005 (2)
C170.031 (3)0.021 (3)0.028 (3)0.001 (2)0.007 (2)0.005 (2)
C180.028 (3)0.021 (3)0.029 (3)0.006 (2)0.009 (2)0.001 (2)
Y20.0277 (3)0.0210 (3)0.0258 (3)0.0017 (2)0.0054 (2)0.0039 (2)
O110.044 (2)0.0257 (19)0.034 (2)0.0003 (16)0.0116 (18)0.0021 (16)
O100.061 (3)0.023 (2)0.036 (2)0.0013 (17)0.020 (2)0.0036 (16)
N60.036 (2)0.022 (2)0.026 (3)0.0014 (18)0.008 (2)0.0019 (18)
C270.032 (3)0.025 (3)0.034 (3)0.001 (2)0.006 (2)0.008 (2)
C260.031 (3)0.024 (3)0.035 (3)0.004 (2)0.009 (2)0.003 (2)
C250.046 (3)0.029 (3)0.046 (4)0.000 (3)0.015 (3)0.006 (3)
C220.069 (4)0.020 (3)0.062 (4)0.010 (3)0.022 (4)0.014 (3)
C210.042 (3)0.039 (3)0.048 (4)0.004 (3)0.012 (3)0.016 (3)
C230.060 (4)0.026 (3)0.072 (5)0.008 (3)0.024 (4)0.001 (3)
C240.070 (4)0.032 (3)0.053 (4)0.005 (3)0.028 (4)0.002 (3)
O90.104 (4)0.035 (2)0.047 (3)0.006 (2)0.039 (3)0.0103 (19)
N50.040 (3)0.021 (2)0.035 (3)0.0052 (19)0.011 (2)0.0053 (19)
O120.051 (2)0.039 (2)0.037 (2)0.0006 (18)0.022 (2)0.0058 (18)
C280.029 (3)0.030 (3)0.030 (3)0.002 (2)0.006 (2)0.004 (2)
C300.031 (3)0.028 (3)0.029 (3)0.002 (2)0.004 (2)0.002 (2)
O40.049 (2)0.040 (2)0.034 (2)0.0003 (18)0.0229 (19)0.0133 (18)
C100.019 (2)0.027 (3)0.026 (3)0.007 (2)0.003 (2)0.002 (2)
C110.034 (3)0.027 (3)0.030 (3)0.000 (2)0.003 (2)0.000 (2)
C160.031 (3)0.031 (3)0.029 (3)0.005 (2)0.000 (2)0.000 (2)
C80.020 (2)0.026 (3)0.021 (3)0.005 (2)0.002 (2)0.001 (2)
C90.038 (3)0.021 (3)0.032 (3)0.003 (2)0.009 (3)0.005 (2)
C290.066 (4)0.037 (3)0.041 (4)0.003 (3)0.026 (3)0.007 (3)
C120.045 (4)0.033 (3)0.037 (4)0.003 (3)0.002 (3)0.009 (3)
C190.032 (3)0.047 (4)0.050 (4)0.016 (3)0.005 (3)0.018 (3)
C140.048 (4)0.066 (5)0.054 (5)0.015 (3)0.022 (3)0.015 (4)
C130.054 (4)0.058 (4)0.048 (4)0.006 (3)0.011 (3)0.017 (3)
C150.046 (4)0.040 (3)0.046 (4)0.010 (3)0.007 (3)0.007 (3)
O14W0.036 (2)0.033 (2)0.035 (2)0.0026 (17)0.0113 (19)0.0066 (18)
O15W0.028 (2)0.043 (2)0.028 (2)0.0020 (17)0.0029 (18)0.0115 (18)
O50.042 (2)0.027 (2)0.036 (2)0.0114 (17)0.0036 (18)0.0079 (17)
O16W0.050 (3)0.029 (2)0.032 (3)0.0048 (18)0.004 (2)0.0072 (19)
O13W0.041 (2)0.045 (3)0.033 (3)0.012 (2)0.000 (2)0.002 (2)
N10.025 (2)0.018 (2)0.025 (2)0.0043 (16)0.0069 (18)0.0050 (17)
O17W0.026 (2)0.060 (3)0.060 (3)0.003 (2)0.002 (2)0.034 (2)
C60.021 (3)0.025 (3)0.027 (3)0.005 (2)0.005 (2)0.003 (2)
C70.017 (2)0.024 (3)0.027 (3)0.007 (2)0.004 (2)0.008 (2)
C10.019 (2)0.025 (3)0.023 (3)0.004 (2)0.002 (2)0.008 (2)
C20.024 (3)0.033 (3)0.032 (3)0.002 (2)0.004 (2)0.012 (2)
C50.038 (3)0.027 (3)0.030 (3)0.011 (2)0.012 (3)0.005 (2)
C30.021 (3)0.051 (4)0.027 (3)0.004 (2)0.006 (2)0.008 (3)
C40.031 (3)0.038 (3)0.036 (3)0.013 (2)0.016 (3)0.002 (3)
O10.0232 (18)0.0224 (18)0.028 (2)0.0050 (14)0.0010 (15)0.0028 (14)
O18W0.031 (2)0.023 (2)0.041 (2)0.0024 (17)0.0129 (18)0.0043 (17)
O21W0.037 (2)0.032 (2)0.031 (3)0.0001 (17)0.0058 (19)0.0017 (19)
O20W0.048 (3)0.043 (3)0.051 (3)0.005 (2)0.013 (2)0.016 (2)
O19W0.050 (3)0.092 (4)0.041 (3)0.007 (3)0.012 (2)0.002 (3)
Geometric parameters (Å, º) top
Y1—O1i2.279 (3)C11—C161.422 (7)
Y1—O62.303 (3)C16—C151.397 (7)
Y1—O22.333 (3)C8—C91.489 (6)
Y1—O32.351 (3)C9—H9A0.9600
Y1—O72.365 (3)C9—H9B0.9600
Y1—O18W2.404 (4)C9—H9C0.9600
Y1—N42.485 (3)C29—H29A0.9600
Y1—N22.504 (4)C29—H29B0.9600
O7—C201.283 (5)C29—H29C0.9600
O3—C101.281 (5)C12—C131.361 (8)
O8—C201.233 (6)C12—H120.9300
O6—C171.272 (5)C19—H19A0.9600
N2—C81.283 (5)C19—H19B0.9600
N2—N11.370 (5)C19—H19C0.9600
O2—C71.248 (5)C14—C151.371 (8)
N4—C181.279 (6)C14—C131.397 (8)
N4—N31.372 (5)C14—H140.9300
N3—C171.325 (6)C13—H130.9300
N3—H90.8600C15—H150.9300
C20—C181.516 (6)O14W—H14B0.849 (10)
C17—C161.460 (7)O14W—H14A0.850 (10)
C18—C191.504 (6)O15W—H15B0.852 (10)
Y2—O102.276 (3)O15W—H15A0.851 (10)
Y2—O112.323 (3)O5—H50.8200
Y2—O13W2.325 (4)O16W—H16A0.851 (10)
Y2—O16W2.347 (4)O16W—H16B0.849 (11)
Y2—O17W2.355 (4)O13W—H13A0.843 (10)
Y2—O15W2.361 (4)O13W—H13B0.846 (10)
Y2—O14W2.434 (4)N1—C71.363 (5)
Y2—N62.449 (4)N1—H10.8600
O11—C301.278 (6)O17W—H17A0.847 (10)
O10—C271.276 (6)O17W—H17B0.851 (10)
N6—C281.290 (6)C6—C11.410 (6)
N6—N51.387 (5)C6—C51.422 (6)
C27—N51.328 (6)C6—C71.447 (6)
C27—C261.470 (6)C1—O11.317 (5)
C26—C251.391 (7)C1—C21.414 (6)
C26—C211.407 (7)C2—C31.374 (7)
C25—C241.369 (7)C2—H20.9300
C25—H250.9300C5—C41.366 (6)
C22—C231.366 (8)C5—H5A0.9300
C22—C211.386 (7)C3—C41.392 (7)
C22—H220.9300C3—H30.9300
C21—O91.358 (6)C4—H40.9300
C23—C241.374 (8)O1—Y1i2.279 (3)
C23—H230.9300O18W—H18B0.847 (10)
C24—H240.9300O18W—H18A0.849 (10)
O12—C301.236 (5)O21W—H21A0.845 (10)
C28—C291.484 (7)O21W—H21B0.848 (10)
C28—C301.511 (7)O20W—H20A0.845 (10)
O4—C101.227 (5)O20W—H20B0.848 (10)
C10—C81.517 (6)O19W—H19D0.851 (10)
C11—O51.340 (6)O19W—H19E0.851 (10)
C11—C121.394 (7)
O1i—Y1—O675.96 (11)C24—C23—H23119.8
O1i—Y1—O295.52 (11)C25—C24—C23119.3 (6)
O6—Y1—O280.59 (12)C25—C24—H24120.4
O1i—Y1—O380.96 (11)C23—C24—H24120.4
O6—Y1—O3145.73 (11)C27—N5—N6109.3 (4)
O2—Y1—O3127.05 (11)N6—C28—C29125.4 (4)
O1i—Y1—O7155.11 (11)N6—C28—C30112.0 (4)
O6—Y1—O7128.57 (11)C29—C28—C30122.6 (4)
O2—Y1—O785.96 (12)O12—C30—O11125.2 (5)
O3—Y1—O778.43 (11)O12—C30—C28118.4 (5)
O1i—Y1—O18W103.40 (12)O11—C30—C28116.4 (4)
O6—Y1—O18W82.60 (13)O4—C10—O3125.5 (4)
O2—Y1—O18W150.75 (11)O4—C10—C8117.7 (4)
O3—Y1—O18W78.48 (11)O3—C10—C8116.9 (4)
O7—Y1—O18W86.03 (12)O5—C11—C12119.6 (4)
O1i—Y1—N4139.36 (12)O5—C11—C16121.6 (4)
O6—Y1—N464.18 (12)C12—C11—C16118.7 (5)
O2—Y1—N471.30 (12)C15—C16—C11118.2 (5)
O3—Y1—N4137.96 (12)C15—C16—C17118.9 (4)
O7—Y1—N464.47 (11)C11—C16—C17122.8 (5)
O18W—Y1—N479.86 (12)N2—C8—C9127.2 (4)
O1i—Y1—N277.79 (11)N2—C8—C10112.3 (4)
O6—Y1—N2132.58 (12)C9—C8—C10120.4 (4)
O2—Y1—N263.47 (11)C8—C9—H9A109.5
O3—Y1—N264.20 (11)C8—C9—H9B109.5
O7—Y1—N280.76 (11)H9A—C9—H9B109.5
O18W—Y1—N2142.14 (12)C8—C9—H9C109.5
N4—Y1—N2124.05 (12)H9A—C9—H9C109.5
C20—O7—Y1123.8 (3)H9B—C9—H9C109.5
C10—O3—Y1124.3 (3)C28—C29—H29A109.5
C17—O6—Y1123.0 (3)C28—C29—H29B109.5
C8—N2—N1122.1 (4)H29A—C29—H29B109.5
C8—N2—Y1121.1 (3)C28—C29—H29C109.5
N1—N2—Y1116.3 (2)H29A—C29—H29C109.5
C7—O2—Y1125.9 (3)H29B—C29—H29C109.5
C18—N4—N3121.0 (4)C13—C12—C11121.2 (5)
C18—N4—Y1120.6 (3)C13—C12—H12119.4
N3—N4—Y1117.3 (3)C11—C12—H12119.4
C17—N3—N4112.6 (4)C18—C19—H19A109.5
C17—N3—H9123.7C18—C19—H19B109.5
N4—N3—H9123.7H19A—C19—H19B109.5
O8—C20—O7124.5 (4)C18—C19—H19C109.5
O8—C20—C18119.7 (4)H19A—C19—H19C109.5
O7—C20—C18115.8 (4)H19B—C19—H19C109.5
O6—C17—N3122.8 (4)C15—C14—C13118.6 (6)
O6—C17—C16120.1 (4)C15—C14—H14120.7
N3—C17—C16117.2 (4)C13—C14—H14120.7
N4—C18—C19126.6 (4)C12—C13—C14121.0 (5)
N4—C18—C20113.7 (4)C12—C13—H13119.5
C19—C18—C20119.6 (4)C14—C13—H13119.5
O10—Y2—O11129.25 (12)C14—C15—C16122.2 (5)
O10—Y2—O13W88.42 (14)C14—C15—H15118.9
O11—Y2—O13W81.58 (13)C16—C15—H15118.9
O10—Y2—O16W146.91 (14)Y2—O14W—H14B119 (4)
O11—Y2—O16W78.54 (13)Y2—O14W—H14A113 (6)
O13W—Y2—O16W77.46 (15)H14B—O14W—H14A98 (7)
O10—Y2—O17W85.81 (15)Y2—O15W—H15B123 (4)
O11—Y2—O17W82.21 (14)Y2—O15W—H15A124 (4)
O13W—Y2—O17W153.54 (15)H15B—O15W—H15A101 (5)
O16W—Y2—O17W119.34 (15)C11—O5—H5109.5
O10—Y2—O15W101.64 (13)Y2—O16W—H16A114 (5)
O11—Y2—O15W119.07 (13)Y2—O16W—H16B145 (6)
O13W—Y2—O15W137.38 (14)H16A—O16W—H16B99 (7)
O16W—Y2—O15W71.75 (14)Y2—O13W—H13A108 (4)
O17W—Y2—O15W69.06 (14)Y2—O13W—H13B135 (4)
O10—Y2—O14W69.26 (12)H13A—O13W—H13B112 (6)
O11—Y2—O14W147.76 (13)C7—N1—N2115.0 (4)
O13W—Y2—O14W72.04 (14)C7—N1—H1122.5
O16W—Y2—O14W77.91 (13)N2—N1—H1122.5
O17W—Y2—O14W128.86 (15)Y2—O17W—H17A130 (4)
O15W—Y2—O14W73.22 (13)Y2—O17W—H17B122 (5)
O10—Y2—N664.38 (12)H17A—O17W—H17B108 (6)
O11—Y2—N664.99 (12)C1—C6—C5120.3 (4)
O13W—Y2—N682.17 (14)C1—C6—C7123.3 (4)
O16W—Y2—N6140.36 (14)C5—C6—C7116.3 (4)
O17W—Y2—N672.05 (14)O2—C7—N1118.7 (4)
O15W—Y2—N6139.52 (13)O2—C7—C6123.0 (4)
O14W—Y2—N6126.96 (13)N1—C7—C6118.3 (4)
C30—O11—Y2123.8 (3)O1—C1—C6122.4 (4)
C27—O10—Y2122.5 (3)O1—C1—C2120.7 (4)
C28—N6—N5118.9 (4)C6—C1—C2116.9 (4)
C28—N6—Y2121.6 (3)C3—C2—C1121.7 (5)
N5—N6—Y2119.3 (3)C3—C2—H2119.1
O10—C27—N5124.4 (4)C1—C2—H2119.1
O10—C27—C26119.1 (4)C4—C5—C6120.6 (5)
N5—C27—C26116.3 (4)C4—C5—H5A119.7
C25—C26—C21117.9 (5)C6—C5—H5A119.7
C25—C26—C27120.0 (5)C2—C3—C4120.8 (5)
C21—C26—C27122.1 (5)C2—C3—H3119.6
C24—C25—C26122.1 (5)C4—C3—H3119.6
C24—C25—H25119.0C5—C4—C3119.6 (5)
C26—C25—H25119.0C5—C4—H4120.2
C23—C22—C21121.1 (5)C3—C4—H4120.2
C23—C22—H22119.5C1—O1—Y1i129.7 (3)
C21—C22—H22119.5Y1—O18W—H18B114 (4)
O9—C21—C22119.3 (5)Y1—O18W—H18A120 (4)
O9—C21—C26121.4 (5)H18B—O18W—H18A106 (5)
C22—C21—C26119.3 (5)H21A—O21W—H21B113 (5)
C22—C23—C24120.4 (5)H20A—O20W—H20B107 (6)
C22—C23—H23119.8H19D—O19W—H19E116 (9)
Symmetry code: (i) x, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O19W—H19E···O4i0.85 (1)2.10 (8)2.746 (6)132 (9)
O15W—H15A···O80.85 (1)1.93 (2)2.745 (5)161 (6)
O17W—H17B···O21W0.85 (1)1.86 (2)2.703 (6)169 (7)
O17W—H17A···O20W0.85 (1)2.02 (2)2.849 (6)164 (6)
O14W—H14A···O18Wii0.85 (1)2.22 (2)3.065 (6)170 (8)
O13W—H13B···O19Wiii0.85 (1)1.84 (1)2.678 (6)172 (6)
O19W—H19D···O12iv0.85 (1)2.02 (3)2.843 (6)161 (7)
O13W—H13A···O20Wii0.84 (1)1.91 (1)2.751 (6)172 (6)
O16W—H16B···O11v0.85 (1)1.89 (1)2.737 (5)173 (7)
O16W—H16A···O19Wvi0.85 (1)2.67 (6)3.065 (7)110 (5)
O16W—H16A···O4ii0.85 (1)2.19 (2)3.006 (6)161 (6)
O18W—H18A···O5vii0.85 (1)1.87 (1)2.714 (5)172 (5)
O18W—H18B···O8viii0.85 (1)1.99 (2)2.826 (5)170 (6)
O21W—H21B···O12ix0.85 (1)1.91 (1)2.759 (5)176 (5)
O21W—H21A···O70.85 (1)1.99 (2)2.781 (5)155 (5)
O20W—H20B···O10viii0.85 (1)2.65 (4)3.353 (6)141 (5)
O20W—H20A···O9x0.85 (1)1.98 (3)2.779 (6)157 (6)
O15W—H15B···O3ii0.85 (1)1.92 (1)2.765 (5)173 (6)
O14W—H14B···O21Wii0.85 (1)1.87 (2)2.711 (5)170 (6)
N1—H1···O10.862.082.678 (5)126
O5—H5···N30.821.972.573 (5)130
Symmetry codes: (i) x, y+2, z+1; (ii) x+1, y, z; (iii) x+1, y, z+1; (iv) x, y, z1; (v) x+2, y+2, z+2; (vi) x+1, y+2, z+1; (vii) x, y+1, z+1; (viii) x1, y, z; (ix) x+1, y+2, z+2; (x) x+1, y+1, z+2.
 

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