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In the title compound, [Zn(C30H28BN6)(C4H3N2O3)]·CH3OH, the ZnII atom is coordinated in a tetra­hedral geometry by three N atoms from the pyrazolyl groups of the tripodal ligand, and by one O atom from a barbiturate anion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807008185/bi2160sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807008185/bi2160Isup2.hkl
Contains datablock I

CCDC reference: 640263

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.015 Å
  • R factor = 0.090
  • wR factor = 0.218
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.08 Ratio
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.76 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27 PLAT245_ALERT_2_C U(iso) H37 Smaller than U(eq) B1 by ... 0.01 AngSq PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C15 -C20 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 15
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: C35 H35 B1 N8 O4 Zn1 Atom count from _chemical_formula_moiety: PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(Barbiturato-κO)[hydridotris(5-methyl-3-phenyl-1-pyrazolyl)borato- κ3N2,N2',N2'']zinc(II) methanol solvate top
Crystal data top
[Zn(C30H28BN6)(C4H3N2O3)]·CH4OZ = 2
Mr = 707.89F(000) = 736
Triclinic, P1Dx = 1.385 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.255 (2) ÅCell parameters from 4300 reflections
b = 12.165 (2) Åθ = 2.4–27.8°
c = 14.856 (3) ŵ = 0.78 mm1
α = 72.58 (3)°T = 293 K
β = 87.01 (3)°Prism, colourless
γ = 73.80 (3)°0.20 × 0.20 × 0.10 mm
V = 1697.1 (7) Å3
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer
6216 independent reflections
Radiation source: fine-focus sealed tube3087 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.085
φ and ω scansθmax = 25.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 1212
Tmin = 0.860, Tmax = 0.927k = 1414
19693 measured reflectionsl = 1717
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.090H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.218 w = 1/[σ2(Fo2) + (0.0362P)2 + 9.4526P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
6216 reflectionsΔρmax = 0.62 e Å3
460 parametersΔρmin = 0.59 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0081 (10)
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
Zn10.96026 (10)0.54629 (8)0.74016 (7)0.0468 (4)
N11.1162 (7)0.3970 (5)0.7790 (5)0.0490 (18)
N21.0750 (7)0.2944 (5)0.8169 (5)0.056 (2)
N30.8607 (7)0.4973 (5)0.8607 (5)0.0503 (18)
N40.8560 (7)0.3792 (6)0.8840 (5)0.0563 (19)
N50.8633 (7)0.4737 (5)0.6680 (5)0.0529 (19)
N60.8547 (7)0.3596 (6)0.7209 (5)0.0564 (19)
N70.9019 (7)0.8943 (5)0.5920 (5)0.0460 (18)
N80.6763 (7)0.9848 (6)0.5500 (5)0.0500 (19)
O10.5113 (5)0.8975 (5)0.6116 (4)0.0605 (17)
O20.9766 (5)0.7049 (4)0.6888 (4)0.0495 (15)
O30.8368 (6)1.0770 (5)0.4819 (5)0.075 (2)
C11.1736 (11)0.0745 (7)0.8880 (7)0.079 (3)
H1A1.10220.07300.93240.118*
H1B1.25830.02430.91950.118*
H1C1.15420.04550.83820.118*
C21.1830 (9)0.2000 (7)0.8474 (6)0.054 (2)
C31.2971 (9)0.2401 (7)0.8328 (6)0.058 (2)
H31.38650.19420.84850.070*
C41.2524 (8)0.3635 (7)0.7899 (6)0.049 (2)
C51.3306 (8)0.4515 (7)0.7548 (6)0.046 (2)
C61.4491 (9)0.4385 (8)0.8005 (7)0.065 (3)
H61.48050.37310.85350.078*
C71.5229 (9)0.5223 (10)0.7685 (8)0.074 (3)
H71.60240.51360.80050.089*
C81.4775 (10)0.6179 (9)0.6891 (8)0.073 (3)
H81.52710.67360.66720.087*
C91.3589 (10)0.6318 (8)0.6420 (7)0.068 (3)
H91.32740.69730.58910.082*
C101.2878 (9)0.5480 (7)0.6739 (6)0.058 (2)
H101.20950.55590.64080.069*
C110.7536 (10)0.2357 (8)1.0020 (7)0.086 (4)
H11A0.69290.22560.96000.129*
H11B0.71260.23211.06210.129*
H11C0.83730.17321.01020.129*
C120.7819 (9)0.3558 (8)0.9609 (6)0.063 (3)
C130.7364 (9)0.4569 (8)0.9886 (6)0.065 (3)
H130.68200.46571.03950.078*
C140.7876 (9)0.5448 (7)0.9254 (6)0.053 (2)
C150.7647 (10)0.6728 (8)0.9177 (6)0.056 (2)
C160.6347 (11)0.7439 (9)0.9157 (7)0.078 (3)
H160.56250.71000.92440.094*
C170.6102 (14)0.8648 (10)0.9009 (9)0.106 (4)
H170.52130.91180.90010.128*
C180.7134 (18)0.9166 (11)0.8875 (10)0.113 (5)
H180.69560.99890.87630.136*
C190.8426 (15)0.8474 (11)0.8906 (8)0.097 (4)
H190.91430.88200.88280.117*
C200.8688 (11)0.7245 (9)0.9054 (7)0.072 (3)
H200.95780.67750.90690.087*
C210.7489 (13)0.2026 (9)0.7071 (8)0.103 (4)
H21A0.83250.14100.72800.155*
H21B0.70670.18750.65760.155*
H21C0.68910.20270.75900.155*
C220.7782 (11)0.3232 (9)0.6705 (7)0.069 (3)
C230.7372 (10)0.4086 (9)0.5871 (8)0.074 (3)
H230.68280.40580.54020.089*
C240.7926 (9)0.5014 (8)0.5855 (6)0.055 (2)
C250.7815 (9)0.6145 (8)0.5115 (6)0.055 (2)
C260.6589 (11)0.6798 (9)0.4651 (7)0.073 (3)
H260.58360.65000.47830.088*
C270.6477 (14)0.7910 (11)0.3981 (8)0.099 (4)
H270.56380.83590.36850.119*
C280.7565 (15)0.8347 (10)0.3754 (8)0.092 (4)
H280.74750.90840.33010.110*
C290.8793 (13)0.7704 (9)0.4189 (7)0.079 (3)
H290.95490.79940.40310.095*
C300.8910 (10)0.6602 (8)0.4879 (6)0.067 (3)
H300.97480.61700.51830.080*
B10.9233 (11)0.3030 (9)0.8199 (7)0.053 (3)
C310.8708 (8)0.7931 (6)0.6515 (5)0.041 (2)
C320.7388 (8)0.7949 (6)0.6637 (5)0.047 (2)
H320.71680.73170.70880.056*
C330.6341 (9)0.8902 (6)0.6099 (6)0.049 (2)
C340.8071 (8)0.9899 (7)0.5370 (6)0.052 (2)
O40.3304 (10)0.8640 (9)0.7721 (6)0.120 (3)
H380.37750.87120.72550.180*
C350.2018 (17)0.8463 (15)0.7486 (11)0.151 (6)
H35A0.19190.77180.78990.226*
H35B0.20210.84470.68440.226*
H35C0.12750.91100.75620.226*
H370.907 (6)0.221 (6)0.850 (4)0.038 (18)*
H360.619 (7)1.032 (6)0.509 (5)0.04 (2)*
H390.982 (8)0.888 (7)0.580 (6)0.06 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0449 (6)0.0317 (5)0.0553 (6)0.0145 (4)0.0035 (4)0.0026 (4)
N10.051 (5)0.032 (3)0.055 (4)0.016 (3)0.005 (3)0.003 (3)
N20.067 (5)0.024 (3)0.068 (5)0.020 (4)0.014 (4)0.005 (3)
N30.055 (4)0.035 (4)0.059 (5)0.019 (3)0.008 (4)0.004 (3)
N40.061 (5)0.042 (4)0.059 (5)0.022 (4)0.016 (4)0.001 (4)
N50.064 (5)0.038 (4)0.052 (5)0.019 (3)0.011 (4)0.003 (3)
N60.060 (5)0.048 (4)0.061 (5)0.028 (4)0.010 (4)0.006 (4)
N70.031 (4)0.033 (4)0.059 (5)0.008 (3)0.002 (4)0.008 (3)
N80.032 (4)0.042 (4)0.058 (5)0.009 (3)0.007 (4)0.012 (4)
O10.033 (3)0.060 (4)0.070 (4)0.019 (3)0.001 (3)0.012 (3)
O20.039 (3)0.026 (3)0.065 (4)0.006 (2)0.003 (3)0.010 (3)
O30.050 (4)0.044 (3)0.102 (5)0.020 (3)0.004 (3)0.028 (3)
C10.097 (8)0.034 (5)0.092 (8)0.015 (5)0.021 (6)0.005 (5)
C20.058 (6)0.028 (4)0.063 (6)0.006 (4)0.014 (5)0.003 (4)
C30.045 (5)0.042 (5)0.070 (6)0.002 (4)0.009 (5)0.001 (4)
C40.043 (5)0.044 (5)0.051 (5)0.009 (4)0.011 (4)0.006 (4)
C50.034 (5)0.039 (4)0.057 (5)0.008 (4)0.004 (4)0.004 (4)
C60.046 (6)0.070 (6)0.074 (7)0.017 (5)0.001 (5)0.013 (5)
C70.038 (6)0.095 (8)0.088 (8)0.021 (5)0.007 (5)0.021 (7)
C80.054 (7)0.081 (7)0.092 (8)0.039 (6)0.017 (6)0.023 (6)
C90.068 (7)0.049 (5)0.083 (7)0.028 (5)0.002 (6)0.001 (5)
C100.050 (6)0.052 (5)0.064 (6)0.015 (4)0.001 (5)0.008 (5)
C110.084 (8)0.046 (5)0.099 (8)0.021 (5)0.024 (6)0.020 (5)
C120.062 (6)0.049 (5)0.060 (6)0.015 (5)0.015 (5)0.007 (5)
C130.059 (6)0.058 (6)0.060 (6)0.015 (5)0.020 (5)0.005 (5)
C140.051 (5)0.048 (5)0.050 (5)0.004 (4)0.004 (4)0.009 (4)
C150.059 (6)0.058 (6)0.054 (6)0.021 (5)0.005 (5)0.017 (5)
C160.074 (8)0.063 (7)0.082 (8)0.004 (6)0.011 (6)0.013 (6)
C170.109 (11)0.056 (7)0.124 (11)0.007 (7)0.016 (8)0.012 (7)
C180.145 (14)0.058 (8)0.123 (11)0.027 (9)0.020 (10)0.012 (7)
C190.128 (12)0.085 (9)0.100 (9)0.054 (9)0.013 (8)0.037 (8)
C200.076 (7)0.070 (7)0.072 (7)0.015 (6)0.001 (6)0.026 (6)
C210.144 (11)0.079 (8)0.113 (10)0.072 (8)0.011 (8)0.031 (7)
C220.082 (7)0.067 (6)0.073 (7)0.043 (6)0.014 (6)0.023 (6)
C230.080 (8)0.076 (7)0.078 (8)0.040 (6)0.001 (6)0.026 (6)
C240.062 (6)0.057 (5)0.049 (6)0.021 (5)0.004 (5)0.014 (4)
C250.063 (6)0.058 (6)0.045 (5)0.021 (5)0.009 (5)0.016 (4)
C260.077 (8)0.081 (7)0.052 (6)0.020 (6)0.001 (5)0.008 (5)
C270.094 (10)0.105 (10)0.065 (8)0.003 (8)0.014 (7)0.003 (7)
C280.128 (12)0.069 (7)0.056 (7)0.008 (8)0.029 (8)0.007 (6)
C290.109 (10)0.063 (7)0.063 (7)0.034 (7)0.033 (7)0.012 (6)
C300.076 (7)0.069 (6)0.053 (6)0.025 (5)0.013 (5)0.012 (5)
B10.067 (7)0.043 (6)0.050 (6)0.028 (5)0.010 (5)0.005 (5)
C310.044 (5)0.030 (4)0.042 (5)0.011 (4)0.005 (4)0.002 (4)
C320.044 (5)0.035 (4)0.048 (5)0.018 (4)0.001 (4)0.013 (4)
C330.050 (6)0.034 (4)0.052 (5)0.017 (4)0.008 (4)0.006 (4)
C340.039 (5)0.043 (5)0.061 (6)0.011 (4)0.004 (4)0.005 (4)
O40.131 (8)0.124 (7)0.105 (7)0.043 (6)0.037 (6)0.033 (6)
C350.166 (16)0.186 (16)0.138 (14)0.069 (13)0.019 (12)0.080 (12)
Geometric parameters (Å, º) top
Zn1—N12.010 (7)C11—H11B0.960
Zn1—N32.028 (7)C11—H11C0.960
Zn1—N52.022 (7)C12—C131.365 (12)
Zn1—O21.903 (5)C13—C141.400 (11)
N1—C41.345 (10)C13—H130.930
N1—N21.379 (8)C14—C151.479 (11)
N2—C21.335 (10)C15—C201.361 (12)
N2—B11.528 (12)C15—C161.367 (12)
N3—C141.355 (10)C16—C171.371 (14)
N3—N41.388 (8)C16—H160.930
N4—C121.341 (10)C17—C181.354 (17)
N4—B11.532 (12)C17—H170.930
N5—C241.361 (10)C18—C191.351 (16)
N5—N61.399 (8)C18—H180.930
N6—C221.352 (11)C19—C201.393 (14)
N6—B11.537 (12)C19—H190.930
N7—C341.359 (9)C20—H200.930
N7—C311.392 (9)C21—C221.513 (12)
N7—H390.81 (8)C21—H21A0.960
N8—C341.361 (10)C21—H21B0.960
N8—C331.389 (9)C21—H21C0.960
N8—H360.83 (7)C22—C231.353 (13)
O1—C331.237 (9)C23—C241.392 (12)
O2—C311.301 (8)C23—H230.930
O3—C341.233 (9)C24—C251.461 (11)
C1—C21.493 (10)C25—C301.372 (12)
C1—H1A0.960C25—C261.375 (12)
C1—H1B0.960C26—C271.398 (14)
C1—H1C0.960C26—H260.930
C2—C31.372 (11)C27—C281.350 (16)
C3—C41.394 (10)C27—H270.930
C3—H30.930C28—C291.359 (15)
C4—C51.471 (10)C28—H280.930
C5—C61.370 (11)C29—C301.401 (12)
C5—C101.392 (11)C29—H290.930
C6—C71.393 (12)C30—H300.930
C6—H60.930B1—H371.02 (6)
C7—C81.376 (13)C31—C321.351 (10)
C7—H70.930C32—C331.406 (10)
C8—C91.379 (12)C32—H320.930
C8—H80.930O4—C351.469 (15)
C9—C101.372 (11)O4—H380.8200
C9—H90.930C35—H35A0.960
C10—H100.930C35—H35B0.960
C11—C121.508 (11)C35—H35C0.960
C11—H11A0.960
N1—Zn1—N393.1 (3)C13—C14—C15130.4 (8)
N1—Zn1—N592.6 (3)C20—C15—C16118.6 (9)
N1—Zn1—O2125.3 (2)C20—C15—C14121.8 (9)
N3—Zn1—O2121.9 (3)C16—C15—C14119.4 (9)
N3—Zn1—N593.9 (3)C15—C16—C17120.5 (11)
N5—Zn1—O2121.6 (2)C15—C16—H16119.7
C4—N1—N2106.3 (6)C17—C16—H16119.7
C4—N1—Zn1140.1 (5)C18—C17—C16121.0 (12)
N2—N1—Zn1113.0 (5)C18—C17—H17119.5
C2—N2—N1109.9 (7)C16—C17—H17119.5
C2—N2—B1130.6 (7)C19—C18—C17119.3 (12)
N1—N2—B1119.4 (6)C19—C18—H18120.4
C14—N3—N4106.6 (6)C17—C18—H18120.4
C14—N3—Zn1140.5 (5)C18—C19—C20120.3 (12)
N4—N3—Zn1112.8 (5)C18—C19—H19119.9
C12—N4—N3109.2 (7)C20—C19—H19119.9
C12—N4—B1131.6 (7)C15—C20—C19120.4 (11)
N3—N4—B1119.0 (6)C15—C20—H20119.8
C24—N5—N6106.2 (7)C19—C20—H20119.8
C24—N5—Zn1141.2 (5)C22—C21—H21A109.5
N6—N5—Zn1112.4 (5)C22—C21—H21B109.5
C22—N6—N5108.1 (7)H21A—C21—H21B109.5
C22—N6—B1132.8 (7)C22—C21—H21C109.5
N5—N6—B1119.0 (7)H21A—C21—H21C109.5
C34—N7—C31123.2 (7)H21B—C21—H21C109.5
C34—N7—H39118 (6)N6—C22—C23109.8 (8)
C31—N7—H39117 (6)N6—C22—C21122.0 (9)
C34—N8—C33126.1 (7)C23—C22—C21128.2 (10)
C34—N8—H36117 (5)C22—C23—C24106.5 (9)
C33—N8—H36115 (5)C22—C23—H23126.7
C31—O2—Zn1120.4 (5)C24—C23—H23126.7
C2—C1—H1A109.5N5—C24—C23109.3 (8)
C2—C1—H1B109.5N5—C24—C25121.5 (8)
H1A—C1—H1B109.5C23—C24—C25129.2 (9)
C2—C1—H1C109.5C30—C25—C26118.2 (9)
H1A—C1—H1C109.5C30—C25—C24121.4 (9)
H1B—C1—H1C109.5C26—C25—C24120.4 (8)
N2—C2—C3108.1 (7)C25—C26—C27119.9 (10)
N2—C2—C1123.4 (8)C25—C26—H26120.1
C3—C2—C1128.5 (8)C27—C26—H26120.1
C2—C3—C4106.3 (7)C28—C27—C26121.2 (11)
C2—C3—H3126.8C28—C27—H27119.4
C4—C3—H3126.8C26—C27—H27119.4
N1—C4—C3109.3 (7)C27—C28—C29119.8 (11)
N1—C4—C5120.7 (7)C27—C28—H28120.1
C3—C4—C5130.0 (8)C29—C28—H28120.1
C6—C5—C10118.7 (8)C28—C29—C30119.5 (11)
C6—C5—C4120.3 (7)C28—C29—H29120.3
C10—C5—C4121.1 (8)C30—C29—H29120.3
C5—C6—C7120.6 (9)C25—C30—C29121.4 (10)
C5—C6—H6119.7C25—C30—H30119.3
C7—C6—H6119.7C29—C30—H30119.3
C8—C7—C6119.6 (9)N2—B1—N4108.8 (7)
C8—C7—H7120.2N2—B1—N6111.5 (7)
C6—C7—H7120.2N4—B1—N6109.5 (7)
C7—C8—C9120.4 (9)N2—B1—H37111 (4)
C7—C8—H8119.8N4—B1—H37106 (4)
C9—C8—H8119.8N6—B1—H37110 (4)
C10—C9—C8119.4 (9)O2—C31—C32127.2 (6)
C10—C9—H9120.3O2—C31—N7114.1 (7)
C8—C9—H9120.3C32—C31—N7118.7 (7)
C9—C10—C5121.3 (9)C31—C32—C33121.5 (7)
C9—C10—H10119.4C31—C32—H32119.2
C5—C10—H10119.4C33—C32—H32119.2
C12—C11—H11A109.5O1—C33—N8118.3 (7)
C12—C11—H11B109.5O1—C33—C32126.7 (7)
H11A—C11—H11B109.5N8—C33—C32114.9 (7)
C12—C11—H11C109.5O3—C34—N7122.5 (7)
H11A—C11—H11C109.5O3—C34—N8122.3 (7)
H11B—C11—H11C109.5N7—C34—N8115.1 (7)
N4—C12—C13108.9 (7)C35—O4—H38109.5
N4—C12—C11122.1 (9)O4—C35—H35A109.5
C13—C12—C11128.9 (8)O4—C35—H35B109.5
C12—C13—C14106.5 (8)H35A—C35—H35B109.5
C12—C13—H13126.7O4—C35—H35C109.5
C14—C13—H13126.7H35A—C35—H35C109.5
N3—C14—C13108.7 (8)H35B—C35—H35C109.5
N3—C14—C15120.7 (7)
O2—Zn1—N1—C47.6 (10)Zn1—N3—C14—C151.6 (14)
N5—Zn1—N1—C4140.1 (9)C12—C13—C14—N30.8 (10)
N3—Zn1—N1—C4125.8 (9)C12—C13—C14—C15176.0 (9)
O2—Zn1—N1—N2178.1 (5)N3—C14—C15—C2050.4 (13)
N5—Zn1—N1—N249.4 (6)C13—C14—C15—C20134.9 (10)
N3—Zn1—N1—N244.6 (6)N3—C14—C15—C16124.6 (10)
C4—N1—N2—C21.8 (9)C13—C14—C15—C1650.1 (14)
Zn1—N1—N2—C2175.5 (6)C20—C15—C16—C170.4 (15)
C4—N1—N2—B1177.0 (7)C14—C15—C16—C17174.7 (10)
Zn1—N1—N2—B13.4 (9)C15—C16—C17—C180.4 (19)
O2—Zn1—N3—C143.2 (10)C16—C17—C18—C191 (2)
N1—Zn1—N3—C14139.0 (9)C17—C18—C19—C201 (2)
N5—Zn1—N3—C14128.2 (9)C16—C15—C20—C190.3 (15)
O2—Zn1—N3—N4177.7 (5)C14—C15—C20—C19174.6 (9)
N1—Zn1—N3—N446.5 (5)C18—C19—C20—C150.6 (18)
N5—Zn1—N3—N446.3 (5)N5—N6—C22—C230.2 (11)
C14—N3—N4—C120.1 (9)B1—N6—C22—C23177.7 (9)
Zn1—N3—N4—C12176.3 (6)N5—N6—C22—C21179.7 (9)
C14—N3—N4—B1176.5 (8)B1—N6—C22—C212.8 (16)
Zn1—N3—N4—B10.2 (9)N6—C22—C23—C240.8 (12)
O2—Zn1—N5—C242.5 (10)C21—C22—C23—C24178.6 (10)
N1—Zn1—N5—C24137.6 (9)N6—N5—C24—C231.6 (10)
N3—Zn1—N5—C24129.1 (9)Zn1—N5—C24—C23172.0 (7)
O2—Zn1—N5—N6175.9 (5)N6—N5—C24—C25179.1 (7)
N1—Zn1—N5—N649.0 (5)Zn1—N5—C24—C257.3 (14)
N3—Zn1—N5—N644.3 (5)C22—C23—C24—N51.6 (11)
C24—N5—N6—C221.1 (9)C22—C23—C24—C25179.2 (9)
Zn1—N5—N6—C22174.5 (6)N5—C24—C25—C3042.0 (13)
C24—N5—N6—B1179.0 (7)C23—C24—C25—C30138.9 (10)
Zn1—N5—N6—B13.4 (9)N5—C24—C25—C26136.4 (9)
N1—Zn1—O2—C31168.6 (5)C23—C24—C25—C2642.8 (14)
N5—Zn1—O2—C3148.4 (7)C30—C25—C26—C271.9 (15)
N3—Zn1—O2—C3170.1 (6)C24—C25—C26—C27176.5 (9)
N1—N2—C2—C32.0 (10)C25—C26—C27—C282.1 (18)
B1—N2—C2—C3176.8 (9)C26—C27—C28—C290.7 (19)
N1—N2—C2—C1177.0 (8)C27—C28—C29—C300.9 (17)
B1—N2—C2—C14.3 (15)C26—C25—C30—C290.3 (14)
N2—C2—C3—C41.3 (10)C24—C25—C30—C29178.1 (8)
C1—C2—C3—C4177.6 (9)C28—C29—C30—C251.1 (15)
N2—N1—C4—C31.0 (9)C2—N2—B1—N4115.0 (10)
Zn1—N1—C4—C3171.8 (7)N1—N2—B1—N463.6 (9)
N2—N1—C4—C5178.5 (7)C2—N2—B1—N6124.1 (9)
Zn1—N1—C4—C510.6 (14)N1—N2—B1—N657.3 (10)
C2—C3—C4—N10.2 (10)C12—N4—B1—N2123.7 (9)
C2—C3—C4—C5177.1 (9)N3—N4—B1—N260.8 (9)
N1—C4—C5—C6148.4 (8)C12—N4—B1—N6114.2 (10)
C3—C4—C5—C634.6 (14)N3—N4—B1—N661.3 (10)
N1—C4—C5—C1032.8 (12)C22—N6—B1—N2125.7 (10)
C3—C4—C5—C10144.1 (10)N5—N6—B1—N257.0 (10)
C10—C5—C6—C72.0 (14)C22—N6—B1—N4113.8 (10)
C4—C5—C6—C7179.2 (8)N5—N6—B1—N463.5 (9)
C5—C6—C7—C81.1 (15)Zn1—O2—C31—C3217.8 (11)
C6—C7—C8—C90.7 (16)Zn1—O2—C31—N7161.1 (5)
C7—C8—C9—C101.2 (15)C34—N7—C31—O2171.3 (8)
C8—C9—C10—C52.2 (14)C34—N7—C31—C327.8 (12)
C6—C5—C10—C92.6 (13)O2—C31—C32—C33171.5 (8)
C4—C5—C10—C9178.6 (8)N7—C31—C32—C337.4 (13)
N3—N4—C12—C130.4 (10)C34—N8—C33—O1177.7 (9)
B1—N4—C12—C13175.5 (9)C34—N8—C33—C323.0 (13)
N3—N4—C12—C11177.8 (8)C31—C32—C33—O1175.6 (9)
B1—N4—C12—C111.9 (15)C31—C32—C33—N85.1 (12)
N4—C12—C13—C140.7 (11)C31—N7—C34—O3177.2 (8)
C11—C12—C13—C14177.9 (10)C31—N7—C34—N85.5 (13)
N4—N3—C14—C130.5 (9)C33—N8—C34—O3179.5 (9)
Zn1—N3—C14—C13174.2 (7)C33—N8—C34—N73.2 (13)
N4—N3—C14—C15176.2 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N7—H39···O3i0.81 (8)2.13 (8)2.914 (9)163 (8)
N8—H36···O1ii0.83 (7)2.11 (7)2.898 (9)161 (7)
O4—H38···O10.822.132.944 (10)174
Symmetry codes: (i) x+2, y+2, z+1; (ii) x+1, y+2, z+1.
 

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