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The title compounds are isomorphous, comprised of neutral monomeric [M(phen)2(dca)2] [(I): M = Mn, (II): M = Zn; phen is 1,10-phenanthroline, C12H8N2; dca is dicyan­amide, C2N3] mol­ecules. In the mol­ecule, the divalent metal ion is in a distorted octahedral coordination environment formed by six N atoms from the phen and dca ligands. The Mn-N [2.144 (2)-2.319 (2) Å] and Zn-N [2.075 (2)-2.245 (2) Å] distances are in agreement with the difference in size of the two divalent ions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006132/qa0283sup1.cif
Contains datablocks global, I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006132/qa0283Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006132/qa0283IIsup3.hkl
Contains datablock II

CCDC references: 146085; 146086

Computing details top

For both compounds, data collection: KappaCCD Software (Nonius, 1998); cell refinement: HKL SCALEPAK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and maXus (Mackay et al., 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1998); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
[Mn(C12H8N2)2(C2N3)2]F(000) = 1116
Mr = 547.45Dx = 1.441 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.7989 (2) ÅCell parameters from 46192 reflections
b = 15.0160 (5) Åθ = 3.5–27.9°
c = 17.7189 (5) ŵ = 0.56 mm1
β = 104.5946 (16)°T = 293 K
V = 2523.04 (12) Å3Block, brown
Z = 40.33 × 0.30 × 0.15 mm
Data collection top
NONIUS KappaCCD
diffractometer
6007 independent reflections
Radiation source: fine-focus sealed tube3898 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
Detector resolution: 0.76 pixels mm-1θmax = 27.9°, θmin = 3.5°
CCD scansh = 1212
Absorption correction: empirical (using intensity measurements)
(Blessing, 1995, 1997)
k = 1919
Tmin = 0.892, Tmax = 0.922l = 2323
46192 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045All H-atom parameters refined
wR(F2) = 0.110 w = 1/[σ2(Fo2) + (0.0474P)2 + 0.7644P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
6007 reflectionsΔρmax = 0.41 e Å3
417 parametersΔρmin = 0.37 e Å3
0 restraintsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0037 (8)
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
Mn10.71103 (3)0.72359 (2)0.486394 (19)0.04122 (13)
N10.86098 (19)0.72104 (12)0.40581 (10)0.0453 (4)
N20.89337 (17)0.63379 (11)0.54242 (10)0.0413 (4)
N30.84386 (19)0.84409 (12)0.54555 (10)0.0457 (4)
N40.60111 (18)0.84832 (13)0.43119 (10)0.0485 (5)
N50.5741 (2)0.63532 (16)0.40665 (14)0.0661 (6)
N60.4986 (3)0.5176 (2)0.3135 (2)0.1203 (13)
N70.2665 (3)0.45710 (16)0.25409 (14)0.0746 (7)
N80.6149 (2)0.71223 (15)0.58252 (13)0.0628 (6)
N90.5191 (3)0.7424 (2)0.69338 (15)0.0959 (9)
N100.2761 (3)0.7491 (2)0.70152 (17)0.1014 (10)
C10.8411 (3)0.76041 (19)0.33692 (15)0.0604 (7)
C20.9435 (4)0.7617 (2)0.29475 (19)0.0776 (9)
C31.0706 (4)0.7235 (2)0.32593 (19)0.0744 (9)
C41.0970 (3)0.68086 (16)0.39926 (16)0.0571 (6)
C51.2279 (3)0.6394 (2)0.4376 (2)0.0763 (9)
C61.2447 (3)0.5984 (2)0.5055 (2)0.0766 (9)
C71.1333 (2)0.59253 (17)0.54401 (15)0.0556 (6)
C81.1427 (3)0.54747 (19)0.61476 (18)0.0689 (8)
C91.0304 (3)0.54472 (18)0.64639 (17)0.0649 (7)
C100.9074 (3)0.58880 (16)0.60893 (14)0.0519 (6)
C111.0046 (2)0.63442 (14)0.50956 (13)0.0413 (5)
C120.9862 (2)0.68053 (14)0.43641 (13)0.0427 (5)
C130.9631 (3)0.84234 (19)0.60152 (15)0.0555 (6)
C141.0345 (3)0.91802 (19)0.63543 (17)0.0656 (7)
C150.9802 (3)0.9990 (2)0.61036 (18)0.0692 (8)
C160.8547 (3)1.00534 (16)0.55092 (15)0.0578 (6)
C170.7914 (4)1.08754 (19)0.5204 (2)0.0740 (8)
C180.6719 (4)1.0899 (2)0.4638 (2)0.0764 (9)
C190.6023 (3)1.01021 (18)0.43127 (15)0.0593 (7)
C200.4762 (4)1.0080 (2)0.37157 (18)0.0743 (9)
C210.4180 (3)0.9297 (3)0.34394 (18)0.0737 (9)
C220.4822 (3)0.8501 (2)0.37460 (15)0.0602 (7)
C230.6610 (3)0.92722 (16)0.45911 (13)0.0483 (5)
C240.7899 (2)0.92522 (15)0.51997 (13)0.0466 (5)
C250.5298 (2)0.58158 (19)0.36229 (16)0.0597 (7)
C260.3705 (3)0.48863 (18)0.28341 (15)0.0590 (6)
C270.5627 (2)0.72443 (17)0.63229 (15)0.0560 (6)
C280.3860 (3)0.74410 (19)0.69310 (15)0.0643 (7)
H10.751 (3)0.7904 (19)0.3172 (16)0.076 (9)*
H20.920 (3)0.792 (2)0.248 (2)0.098 (11)*
H31.136 (3)0.7199 (19)0.2984 (17)0.087 (9)*
H41.296 (3)0.642 (2)0.4112 (17)0.090 (10)*
H51.329 (3)0.573 (2)0.5300 (17)0.086 (10)*
H61.230 (3)0.519 (2)0.6394 (17)0.086 (9)*
H71.036 (3)0.5115 (17)0.6949 (15)0.060 (7)*
H80.833 (3)0.5885 (17)0.6305 (15)0.064 (8)*
H91.003 (3)0.7840 (17)0.6165 (15)0.060 (7)*
H101.118 (3)0.9119 (19)0.6791 (17)0.085 (9)*
H111.023 (3)1.051 (2)0.6309 (17)0.084 (9)*
H120.836 (3)1.142 (2)0.5406 (18)0.099 (11)*
H130.634 (3)1.143 (2)0.4435 (17)0.087 (10)*
H140.439 (3)1.065 (2)0.3524 (17)0.089 (10)*
H150.335 (3)0.9231 (19)0.3047 (17)0.080 (9)*
H160.440 (2)0.7933 (17)0.3586 (14)0.052 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.03361 (17)0.0468 (2)0.0450 (2)0.00354 (15)0.01329 (13)0.00186 (15)
N10.0455 (9)0.0506 (11)0.0435 (10)0.0006 (9)0.0179 (8)0.0001 (9)
N20.0403 (9)0.0399 (9)0.0464 (10)0.0016 (8)0.0157 (8)0.0017 (8)
N30.0463 (10)0.0462 (10)0.0450 (10)0.0016 (9)0.0119 (8)0.0027 (8)
N40.0441 (10)0.0598 (12)0.0424 (11)0.0101 (9)0.0125 (8)0.0020 (9)
N50.0442 (11)0.0751 (15)0.0780 (16)0.0076 (11)0.0136 (11)0.0209 (13)
N60.0547 (15)0.149 (3)0.150 (3)0.0025 (17)0.0132 (16)0.094 (2)
N70.0645 (14)0.0774 (16)0.0728 (16)0.0117 (13)0.0004 (12)0.0044 (13)
N80.0545 (11)0.0797 (15)0.0632 (14)0.0098 (11)0.0316 (11)0.0073 (11)
N90.0704 (15)0.166 (3)0.0566 (15)0.0325 (17)0.0260 (13)0.0017 (16)
N100.0836 (18)0.151 (3)0.087 (2)0.0352 (18)0.0542 (16)0.0207 (18)
C10.0712 (17)0.0678 (17)0.0462 (15)0.0025 (14)0.0219 (13)0.0074 (12)
C20.106 (3)0.082 (2)0.0574 (19)0.0040 (19)0.0429 (18)0.0055 (16)
C30.089 (2)0.0702 (18)0.086 (2)0.0151 (17)0.0638 (19)0.0118 (16)
C40.0553 (14)0.0528 (14)0.0760 (18)0.0091 (12)0.0406 (13)0.0137 (13)
C50.0513 (15)0.079 (2)0.115 (3)0.0031 (15)0.0505 (18)0.0166 (19)
C60.0377 (13)0.084 (2)0.110 (3)0.0111 (14)0.0225 (15)0.0106 (19)
C70.0395 (12)0.0542 (14)0.0706 (17)0.0066 (11)0.0089 (11)0.0098 (12)
C80.0566 (15)0.0645 (17)0.075 (2)0.0187 (14)0.0028 (14)0.0005 (15)
C90.0771 (19)0.0583 (16)0.0546 (17)0.0134 (14)0.0083 (14)0.0074 (13)
C100.0581 (14)0.0503 (13)0.0489 (14)0.0043 (12)0.0166 (12)0.0032 (11)
C110.0341 (10)0.0394 (11)0.0515 (13)0.0001 (9)0.0126 (9)0.0093 (9)
C120.0386 (10)0.0429 (12)0.0516 (13)0.0050 (10)0.0210 (9)0.0105 (10)
C130.0508 (13)0.0574 (15)0.0547 (15)0.0013 (12)0.0066 (11)0.0083 (12)
C140.0601 (16)0.0667 (18)0.0647 (18)0.0089 (14)0.0058 (14)0.0132 (14)
C150.0763 (19)0.0630 (18)0.0693 (19)0.0206 (16)0.0204 (15)0.0179 (15)
C160.0733 (17)0.0476 (14)0.0596 (16)0.0025 (13)0.0299 (14)0.0050 (12)
C170.107 (3)0.0470 (15)0.074 (2)0.0002 (17)0.0341 (19)0.0000 (15)
C180.120 (3)0.0460 (15)0.074 (2)0.0210 (17)0.044 (2)0.0159 (15)
C190.0745 (17)0.0597 (16)0.0505 (15)0.0212 (13)0.0285 (13)0.0116 (12)
C200.089 (2)0.078 (2)0.0625 (19)0.0384 (19)0.0300 (17)0.0235 (17)
C210.0603 (17)0.104 (3)0.0540 (17)0.0289 (18)0.0090 (14)0.0167 (17)
C220.0509 (14)0.0784 (19)0.0500 (15)0.0122 (14)0.0102 (12)0.0039 (14)
C230.0586 (13)0.0506 (13)0.0426 (13)0.0112 (11)0.0253 (11)0.0027 (10)
C240.0531 (12)0.0462 (12)0.0456 (13)0.0037 (11)0.0222 (10)0.0007 (10)
C250.0343 (11)0.0750 (18)0.0695 (17)0.0032 (12)0.0124 (11)0.0169 (15)
C260.0544 (14)0.0617 (16)0.0575 (16)0.0017 (13)0.0077 (13)0.0093 (12)
C270.0468 (12)0.0686 (16)0.0550 (15)0.0163 (12)0.0175 (11)0.0104 (13)
C280.0688 (17)0.0821 (19)0.0505 (15)0.0249 (15)0.0306 (13)0.0146 (13)
Geometric parameters (Å, º) top
Mn1—N52.144 (2)C5—H40.90 (3)
Mn1—N82.151 (2)C6—C71.429 (4)
Mn1—N42.2569 (19)C6—H50.92 (3)
Mn1—N22.2588 (17)C7—C111.404 (3)
Mn1—N12.2927 (17)C7—C81.407 (4)
Mn1—N32.3192 (19)C8—C91.356 (4)
N1—C11.326 (3)C8—H60.96 (3)
N1—C121.355 (3)C9—C101.388 (4)
N2—C101.335 (3)C9—H70.98 (3)
N2—C111.359 (2)C10—H80.91 (2)
N3—C131.329 (3)C11—C121.440 (3)
N3—C241.360 (3)C13—C141.389 (4)
N4—C221.332 (3)C13—H90.97 (3)
N4—C231.359 (3)C14—C151.357 (4)
N5—C251.134 (3)C14—H100.98 (3)
N6—C251.277 (4)C15—C161.407 (4)
N6—C261.308 (4)C15—H110.92 (3)
N7—C261.125 (3)C16—C241.405 (3)
N8—C271.140 (3)C16—C171.425 (4)
N9—C271.288 (3)C17—C181.337 (5)
N9—C281.304 (4)C17—H120.95 (3)
N10—C281.126 (3)C18—C191.425 (4)
C1—C21.394 (4)C18—H130.91 (3)
C1—H10.97 (3)C19—C231.409 (3)
C2—C31.356 (5)C19—C201.410 (4)
C2—H20.92 (3)C20—C211.344 (5)
C3—C41.413 (4)C20—H140.95 (3)
C3—H30.90 (3)C21—C221.396 (4)
C4—C121.404 (3)C21—H150.93 (3)
C4—C51.434 (4)C22—H160.96 (2)
C5—C61.324 (5)C23—C241.439 (3)
N5—Mn1—N898.44 (9)C7—C8—H6118.1 (18)
N5—Mn1—N494.38 (8)C8—C9—C10119.0 (3)
N8—Mn1—N498.78 (7)C8—C9—H7120.1 (14)
N5—Mn1—N2102.40 (8)C10—C9—H7120.9 (15)
N8—Mn1—N293.46 (7)N2—C10—C9123.2 (2)
N4—Mn1—N2157.54 (7)N2—C10—H8117.4 (16)
N5—Mn1—N188.39 (7)C9—C10—H8119.4 (16)
N8—Mn1—N1165.73 (7)N2—C11—C7122.7 (2)
N4—Mn1—N193.13 (6)N2—C11—C12117.18 (18)
N2—Mn1—N172.76 (6)C7—C11—C12120.12 (19)
N5—Mn1—N3165.18 (8)N1—C12—C4122.7 (2)
N8—Mn1—N390.68 (8)N1—C12—C11118.13 (17)
N4—Mn1—N372.58 (7)C4—C12—C11119.2 (2)
N2—Mn1—N388.60 (6)N3—C13—C14124.0 (3)
N1—Mn1—N385.40 (6)N3—C13—H9116.1 (15)
C1—N1—C12118.5 (2)C14—C13—H9119.8 (15)
C1—N1—Mn1126.67 (17)C15—C14—C13118.6 (3)
C12—N1—Mn1114.61 (13)C15—C14—H10121.6 (18)
C10—N2—C11117.79 (19)C13—C14—H10119.7 (18)
C10—N2—Mn1125.75 (15)C14—C15—C16120.2 (3)
C11—N2—Mn1116.01 (14)C14—C15—H11122.3 (19)
C13—N3—C24117.5 (2)C16—C15—H11117.5 (19)
C13—N3—Mn1127.57 (17)C24—C16—C15117.3 (2)
C24—N3—Mn1114.93 (15)C24—C16—C17118.9 (3)
C22—N4—C23118.2 (2)C15—C16—C17123.9 (3)
C22—N4—Mn1125.05 (19)C18—C17—C16121.5 (3)
C23—N4—Mn1116.77 (15)C18—C17—H12119 (2)
C25—N5—Mn1164.47 (19)C16—C17—H12119 (2)
C25—N6—C26124.6 (3)C17—C18—C19121.4 (3)
C27—N8—Mn1166.2 (2)C17—C18—H13121 (2)
C27—N9—C28123.0 (3)C19—C18—H13118 (2)
N1—C1—C2122.8 (3)C23—C19—C20116.5 (3)
N1—C1—H1116.6 (16)C23—C19—C18119.3 (3)
C2—C1—H1120.7 (16)C20—C19—C18124.2 (3)
C3—C2—C1119.1 (3)C21—C20—C19120.3 (3)
C3—C2—H2125 (2)C21—C20—H14124.3 (19)
C1—C2—H2116 (2)C19—C20—H14115.4 (19)
C2—C3—C4120.2 (2)C20—C21—C22120.0 (3)
C2—C3—H3121 (2)C20—C21—H15125.1 (19)
C4—C3—H3119 (2)C22—C21—H15114.9 (19)
C12—C4—C3116.7 (2)N4—C22—C21122.2 (3)
C12—C4—C5118.8 (3)N4—C22—H16115.7 (15)
C3—C4—C5124.6 (2)C21—C22—H16122.0 (15)
C6—C5—C4121.7 (2)N4—C23—C19122.9 (2)
C6—C5—H4123 (2)N4—C23—C24118.1 (2)
C4—C5—H4115 (2)C19—C23—C24119.0 (2)
C5—C6—C7121.8 (3)N3—C24—C16122.5 (2)
C5—C6—H5121.3 (19)N3—C24—C23117.5 (2)
C7—C6—H5116.9 (19)C16—C24—C23119.9 (2)
C11—C7—C8116.9 (2)N5—C25—N6171.6 (3)
C11—C7—C6118.4 (3)N7—C26—N6173.0 (3)
C8—C7—C6124.7 (3)N8—C27—N9172.6 (3)
C9—C8—C7120.3 (2)N10—C28—N9171.9 (3)
C9—C8—H6121.5 (18)
(II) top
Crystal data top
[Zn(C12H8N2)2(C2N3)2]F(000) = 1136
Mr = 557.88Dx = 1.482 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.6800 (3) ÅCell parameters from 35401 reflections
b = 15.0697 (7) Åθ = 3.5–27.9°
c = 17.7166 (8) ŵ = 1.02 mm1
β = 104.628 (2)°T = 293 K
V = 2500.64 (18) Å3Block, colourless
Z = 40.20 × 0.20 × 0.18 mm
Data collection top
NONIUS KappaCCD
diffractometer
5913 independent reflections
Radiation source: fine-focus sealed tube3976 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
Detector resolution: 0.76 pixels mm-1θmax = 27.9°, θmin = 3.5°
CCD scansh = 1212
Absorption correction: empirical (using intensity measurements)
(Blessing, 1995, 1997)
k = 1919
Tmin = 0.799, Tmax = 0.837l = 2323
35401 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045All H-atom parameters refined
wR(F2) = 0.087 w = 1/[σ2(Fo2) + (0.0214P)2 + 1.5124P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
5913 reflectionsΔρmax = 0.32 e Å3
417 parametersΔρmin = 0.34 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0008 (4)
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
Zn10.71624 (3)0.727063 (19)0.483045 (16)0.04251 (11)
N10.8608 (2)0.72781 (14)0.40357 (11)0.0459 (5)
N20.88633 (19)0.63846 (13)0.53747 (11)0.0419 (5)
N30.8484 (2)0.84056 (13)0.54461 (11)0.0448 (5)
N40.6051 (2)0.84345 (14)0.42968 (11)0.0467 (5)
N50.5856 (2)0.63798 (18)0.40835 (15)0.0628 (6)
N60.5054 (3)0.5193 (3)0.3174 (2)0.1236 (14)
N70.2690 (3)0.46096 (19)0.25924 (16)0.0775 (8)
N80.6169 (2)0.71642 (16)0.57402 (14)0.0595 (6)
N90.5249 (3)0.7459 (2)0.68673 (15)0.0981 (11)
N100.2824 (3)0.7482 (2)0.69980 (17)0.1033 (11)
C10.8434 (3)0.7671 (2)0.33503 (16)0.0598 (7)
C20.9483 (4)0.7674 (2)0.2940 (2)0.0752 (9)
C31.0743 (4)0.7275 (2)0.3245 (2)0.0740 (10)
C41.0990 (3)0.68420 (19)0.39786 (17)0.0576 (7)
C51.2297 (3)0.6412 (2)0.4364 (2)0.0769 (10)
C61.2439 (3)0.5988 (3)0.5041 (2)0.0760 (10)
C71.1285 (3)0.59430 (19)0.54145 (17)0.0560 (7)
C81.1343 (4)0.5484 (2)0.6115 (2)0.0696 (9)
C91.0185 (3)0.5471 (2)0.64140 (18)0.0641 (8)
C100.8969 (3)0.59265 (18)0.60362 (16)0.0528 (7)
C111.0004 (2)0.63830 (15)0.50637 (14)0.0426 (6)
C120.9858 (2)0.68508 (17)0.43421 (14)0.0443 (6)
C130.9679 (3)0.8393 (2)0.60136 (16)0.0557 (7)
C141.0370 (3)0.9149 (2)0.63649 (19)0.0662 (8)
C150.9817 (4)0.9952 (3)0.6118 (2)0.0691 (9)
C160.8554 (3)1.00152 (18)0.55181 (17)0.0575 (7)
C170.7898 (5)1.0828 (2)0.5218 (2)0.0739 (9)
C180.6708 (5)1.0847 (2)0.4643 (2)0.0752 (10)
C190.6023 (3)1.0045 (2)0.43052 (16)0.0583 (7)
C200.4769 (4)1.0018 (3)0.3699 (2)0.0736 (10)
C210.4203 (4)0.9235 (3)0.3415 (2)0.0730 (10)
C220.4860 (3)0.8445 (2)0.37253 (17)0.0576 (7)
C230.6624 (3)0.92270 (18)0.45827 (15)0.0478 (6)
C240.7926 (3)0.92107 (17)0.52026 (15)0.0478 (6)
C250.5398 (3)0.5841 (2)0.36520 (18)0.0602 (8)
C260.3754 (3)0.4912 (2)0.28837 (17)0.0614 (7)
C270.5659 (3)0.7280 (2)0.62460 (16)0.0565 (7)
C280.3919 (3)0.7446 (2)0.68922 (16)0.0667 (9)
H10.754 (3)0.798 (2)0.3159 (17)0.078 (10)*
H20.926 (3)0.795 (2)0.2433 (19)0.083 (10)*
H31.143 (3)0.727 (2)0.2996 (18)0.083 (10)*
H41.309 (4)0.643 (2)0.411 (2)0.117 (13)*
H51.328 (3)0.568 (2)0.5289 (18)0.083 (10)*
H61.218 (3)0.518 (2)0.6371 (18)0.090 (10)*
H71.025 (3)0.5167 (19)0.6905 (17)0.069 (9)*
H80.817 (3)0.5944 (17)0.6256 (15)0.065 (8)*
H91.008 (3)0.781 (2)0.6168 (16)0.066 (9)*
H101.126 (3)0.908 (2)0.6755 (17)0.079 (10)*
H111.017 (3)1.045 (2)0.6331 (17)0.074 (10)*
H120.836 (3)1.136 (2)0.5428 (19)0.094 (12)*
H130.630 (3)1.135 (2)0.4465 (17)0.080 (10)*
H140.440 (3)1.056 (2)0.3526 (18)0.082 (10)*
H150.348 (3)0.915 (2)0.3069 (18)0.071 (10)*
H160.449 (3)0.7885 (17)0.3557 (14)0.046 (7)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.03497 (16)0.04828 (18)0.04554 (18)0.00387 (14)0.01247 (12)0.00111 (15)
N10.0463 (11)0.0495 (12)0.0435 (12)0.0006 (10)0.0146 (9)0.0005 (11)
N20.0378 (10)0.0440 (12)0.0458 (12)0.0012 (9)0.0142 (9)0.0038 (10)
N30.0448 (11)0.0456 (13)0.0437 (12)0.0013 (10)0.0105 (10)0.0043 (10)
N40.0413 (11)0.0573 (14)0.0415 (12)0.0110 (10)0.0104 (10)0.0017 (10)
N50.0439 (13)0.0716 (17)0.0715 (17)0.0055 (12)0.0119 (12)0.0195 (14)
N60.0552 (17)0.147 (3)0.159 (3)0.0003 (19)0.0094 (19)0.100 (3)
N70.0678 (17)0.0818 (19)0.0729 (18)0.0156 (15)0.0009 (15)0.0022 (15)
N80.0502 (13)0.0711 (17)0.0646 (15)0.0068 (12)0.0286 (12)0.0037 (13)
N90.0714 (18)0.175 (3)0.0541 (16)0.0303 (19)0.0274 (14)0.0007 (18)
N100.085 (2)0.156 (3)0.085 (2)0.040 (2)0.0525 (18)0.024 (2)
C10.0689 (19)0.0657 (19)0.0468 (16)0.0005 (17)0.0184 (15)0.0059 (15)
C20.102 (3)0.077 (2)0.056 (2)0.000 (2)0.038 (2)0.0089 (18)
C30.091 (2)0.076 (2)0.076 (2)0.013 (2)0.058 (2)0.0101 (19)
C40.0517 (16)0.0549 (17)0.076 (2)0.0083 (14)0.0350 (15)0.0145 (15)
C50.0526 (18)0.080 (2)0.112 (3)0.0005 (17)0.047 (2)0.009 (2)
C60.0396 (17)0.085 (2)0.105 (3)0.0126 (16)0.0196 (18)0.006 (2)
C70.0435 (14)0.0560 (17)0.0666 (19)0.0074 (13)0.0105 (13)0.0080 (14)
C80.0616 (19)0.068 (2)0.070 (2)0.0201 (16)0.0008 (17)0.0012 (17)
C90.074 (2)0.063 (2)0.0519 (18)0.0113 (16)0.0091 (16)0.0082 (16)
C100.0583 (17)0.0519 (17)0.0507 (16)0.0049 (14)0.0183 (14)0.0014 (13)
C110.0398 (12)0.0403 (14)0.0487 (14)0.0004 (11)0.0131 (11)0.0084 (11)
C120.0414 (13)0.0454 (14)0.0505 (15)0.0037 (11)0.0197 (12)0.0090 (12)
C130.0564 (17)0.0565 (19)0.0513 (17)0.0014 (15)0.0082 (14)0.0062 (15)
C140.0594 (19)0.070 (2)0.063 (2)0.0085 (17)0.0032 (16)0.0145 (17)
C150.078 (2)0.061 (2)0.068 (2)0.0193 (19)0.0182 (18)0.0187 (18)
C160.0729 (19)0.0462 (16)0.0587 (18)0.0023 (15)0.0265 (16)0.0052 (14)
C170.106 (3)0.0484 (19)0.071 (2)0.003 (2)0.029 (2)0.0023 (19)
C180.115 (3)0.046 (2)0.073 (2)0.019 (2)0.040 (2)0.0117 (18)
C190.0690 (18)0.0629 (19)0.0481 (17)0.0218 (16)0.0242 (15)0.0135 (14)
C200.091 (3)0.075 (3)0.061 (2)0.033 (2)0.0297 (19)0.022 (2)
C210.063 (2)0.099 (3)0.054 (2)0.026 (2)0.0083 (17)0.015 (2)
C220.0519 (17)0.068 (2)0.0510 (17)0.0108 (16)0.0090 (14)0.0019 (16)
C230.0556 (15)0.0499 (16)0.0438 (15)0.0112 (13)0.0237 (13)0.0028 (12)
C240.0557 (15)0.0479 (15)0.0450 (14)0.0023 (14)0.0225 (13)0.0037 (13)
C250.0353 (14)0.075 (2)0.069 (2)0.0074 (14)0.0105 (14)0.0151 (18)
C260.0573 (18)0.065 (2)0.0569 (18)0.0009 (16)0.0053 (15)0.0080 (15)
C270.0448 (14)0.0692 (18)0.0571 (17)0.0166 (14)0.0158 (13)0.0125 (15)
C280.070 (2)0.090 (2)0.0489 (16)0.0273 (17)0.0306 (15)0.0168 (15)
Geometric parameters (Å, º) top
Zn1—N52.075 (3)C5—H40.98 (4)
Zn1—N82.081 (2)C6—C71.437 (4)
Zn1—N42.148 (2)C6—H50.94 (3)
Zn1—N22.1498 (19)C7—C111.405 (3)
Zn1—N12.2217 (19)C7—C81.410 (4)
Zn1—N32.246 (2)C8—C91.355 (4)
N1—C11.323 (3)C8—H60.94 (3)
N1—C121.357 (3)C9—C101.381 (4)
N2—C101.342 (3)C9—H70.97 (3)
N2—C111.353 (3)C10—H80.95 (3)
N3—C131.328 (3)C11—C121.435 (3)
N3—C241.353 (3)C13—C141.386 (4)
N4—C221.329 (3)C13—H90.97 (3)
N4—C231.360 (3)C14—C151.351 (5)
N5—C251.127 (3)C14—H100.97 (3)
N6—C251.280 (4)C15—C161.406 (4)
N6—C261.304 (4)C15—H110.86 (3)
N7—C261.126 (3)C16—C241.407 (4)
N8—C271.140 (3)C16—C171.420 (4)
N9—C271.289 (4)C17—C181.332 (5)
N9—C281.300 (4)C17—H120.94 (3)
N10—C281.123 (4)C18—C191.435 (5)
C1—C21.390 (4)C18—H130.88 (3)
C1—H10.97 (3)C19—C231.399 (4)
C2—C31.345 (5)C19—C201.404 (4)
C2—H20.96 (3)C20—C211.344 (5)
C3—C41.420 (4)C20—H140.91 (3)
C3—H30.89 (3)C21—C221.395 (5)
C4—C121.404 (3)C21—H150.82 (3)
C4—C51.432 (4)C22—H160.93 (2)
C5—C61.335 (5)C23—C241.448 (4)
N5—Zn1—N896.76 (9)C7—C8—H6120 (2)
N5—Zn1—N495.21 (9)C8—C9—C10119.4 (3)
N8—Zn1—N497.23 (8)C8—C9—H7119.1 (16)
N5—Zn1—N299.12 (9)C10—C9—H7121.4 (16)
N8—Zn1—N293.22 (8)N2—C10—C9123.1 (3)
N4—Zn1—N2161.14 (8)N2—C10—H8116.9 (16)
N5—Zn1—N188.79 (8)C9—C10—H8119.9 (16)
N8—Zn1—N1168.35 (8)N2—C11—C7122.7 (2)
N4—Zn1—N192.44 (7)N2—C11—C12117.1 (2)
N2—Zn1—N175.75 (7)C7—C11—C12120.2 (2)
N5—Zn1—N3169.30 (9)N1—C12—C4122.8 (2)
N8—Zn1—N390.02 (8)N1—C12—C11117.8 (2)
N4—Zn1—N375.67 (8)C4—C12—C11119.4 (2)
N2—Zn1—N388.71 (8)N3—C13—C14123.9 (3)
N1—Zn1—N386.07 (7)N3—C13—H9116.0 (17)
C1—N1—C12118.3 (2)C14—C13—H9120.0 (17)
C1—N1—Zn1128.98 (19)C15—C14—C13118.9 (3)
C12—N1—Zn1112.63 (15)C15—C14—H10122.5 (19)
C10—N2—C11117.7 (2)C13—C14—H10118.4 (19)
C10—N2—Zn1126.31 (17)C14—C15—C16120.2 (3)
C11—N2—Zn1115.46 (16)C14—C15—H11123 (2)
C13—N3—C24117.1 (2)C16—C15—H11116 (2)
C13—N3—Zn1129.61 (19)C15—C16—C24116.6 (3)
C24—N3—Zn1113.29 (17)C15—C16—C17124.2 (3)
C22—N4—C23117.9 (2)C24—C16—C17119.2 (3)
C22—N4—Zn1125.9 (2)C18—C17—C16121.6 (3)
C23—N4—Zn1116.19 (16)C18—C17—H12121 (2)
C25—N5—Zn1166.2 (2)C16—C17—H12118 (2)
C25—N6—C26124.9 (3)C17—C18—C19121.3 (3)
C27—N8—Zn1166.7 (2)C17—C18—H13121 (2)
C27—N9—C28123.2 (3)C19—C18—H13118 (2)
N1—C1—C2122.7 (3)C23—C19—C20116.4 (3)
N1—C1—H1115.8 (18)C23—C19—C18119.3 (3)
C2—C1—H1121.5 (18)C20—C19—C18124.3 (3)
C3—C2—C1119.9 (3)C21—C20—C19120.3 (3)
C3—C2—H2122.4 (18)C21—C20—H14125 (2)
C1—C2—H2117.7 (19)C19—C20—H14115 (2)
C2—C3—C4119.9 (3)C20—C21—C22119.9 (4)
C2—C3—H3122 (2)C20—C21—H15128 (2)
C4—C3—H3118 (2)C22—C21—H15112 (2)
C12—C4—C3116.4 (3)N4—C22—C21122.1 (3)
C12—C4—C5118.9 (3)N4—C22—H16114.7 (16)
C3—C4—C5124.7 (3)C21—C22—H16123.1 (16)
C6—C5—C4121.6 (3)N4—C23—C19123.3 (3)
C6—C5—H4120 (2)N4—C23—C24117.6 (2)
C4—C5—H4118 (2)C19—C23—C24119.1 (3)
C5—C6—C7121.4 (3)N3—C24—C16123.2 (3)
C5—C6—H5122.2 (19)N3—C24—C23117.2 (2)
C7—C6—H5116.4 (19)C16—C24—C23119.5 (2)
C11—C7—C8117.1 (3)N5—C25—N6172.2 (3)
C11—C7—C6118.4 (3)N7—C26—N6173.1 (3)
C8—C7—C6124.4 (3)N8—C27—N9172.1 (3)
C9—C8—C7119.9 (3)N10—C28—N9171.8 (4)
C9—C8—H6120 (2)
 

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