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In the title complex, [CdCl2(C15H13N5)] or [CdCl2(tpdaH2)] (tpdaH2 is tripyridyldi­amine), the geometry at the five-coordinate Cd atom is distorted tetragonal pyramidal, with two Cl atoms and the three pyridine N atoms of the tripyridyldi­amine mol­ecule. The ligand (tpdaH2) adopts an all-anti form. The observed Cd-N bond lengths are 2.2958 (19), 2.3254 (19) and 2.3067 (19) Å, slightly shorter than those in the Cd2+ complex with di-2-pyridyl­amine (dpa).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804030351/fl6135sup1.cif
Contains datablocks I, ic8299

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804030351/fl6135Isup2.hkl
Contains datablock I

CCDC reference: 259082

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.026
  • wR factor = 0.064
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd - Cl1 .. 6.67 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL-Plus (Sheldrick, 1997); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: SHELXTL-Plus; software used to prepare material for publication: SHELXTL-Plus.

(Tripyridyldiamino) Cadmium(II) chloride top
Crystal data top
[CdCl2(C15H13N5)]F(000) = 880
Mr = 446.60Dx = 1.823 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6805 reflections
a = 7.7545 (2) Åθ = 2.5–27.5°
b = 23.8945 (6) ŵ = 1.68 mm1
c = 9.4462 (2) ÅT = 295 K
β = 111.644 (1)°Plate, light yellow
V = 1626.88 (7) Å30.40 × 0.40 × 0.05 mm
Z = 4
Data collection top
Bruker SMART CCD area detector
diffractometer
3733 independent reflections
Radiation source: fine-focus sealed tube3041 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
φ and ω scansθmax = 27.5°, θmin = 2.5°
Absorption correction: multi-scan
(North et al., 1968)
h = 1010
Tmin = 0.523, Tmax = 0.920k = 2831
14214 measured reflectionsl = 1210
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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0393P)2]
where P = (Fo2 + 2Fc2)/3
3733 reflections(Δ/σ)max = 0.001
208 parametersΔρmax = 0.46 e Å3
0 restraintsΔρmin = 0.46 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
Cd0.79628 (2)0.118856 (7)0.358316 (19)0.03802 (7)
Cl10.50408 (9)0.17001 (3)0.31309 (8)0.04857 (16)
Cl20.82879 (10)0.08008 (3)0.12019 (7)0.04954 (16)
N10.7068 (3)0.03135 (8)0.4048 (2)0.0408 (5)
N20.9272 (3)0.02042 (8)0.6543 (2)0.0441 (5)
H2A0.99280.00580.71130.053*
N30.9538 (3)0.11920 (7)0.6209 (2)0.0355 (4)
N40.9809 (3)0.21834 (8)0.6022 (2)0.0462 (5)
H4A0.92520.24420.63240.055*
N50.9904 (3)0.19277 (8)0.3648 (2)0.0410 (5)
C10.5705 (4)0.00782 (11)0.2847 (3)0.0509 (6)
H1A0.51360.02970.19860.061*
C20.5118 (4)0.04642 (12)0.2829 (3)0.0564 (7)
H2B0.41910.06120.19740.068*
C30.5948 (4)0.07829 (12)0.4120 (3)0.0579 (7)
H3A0.55840.11520.41500.069*
C40.7303 (4)0.05540 (10)0.5351 (3)0.0498 (6)
H4B0.78590.07640.62320.060*
C50.7853 (3)0.00014 (10)0.5281 (3)0.0367 (5)
C60.9895 (3)0.07341 (10)0.7111 (3)0.0369 (5)
C71.0919 (4)0.07581 (11)0.8666 (3)0.0497 (6)
H7A1.11760.04330.92490.060*
C81.1545 (4)0.12635 (12)0.9328 (3)0.0581 (7)
H8A1.22130.12881.03710.070*
C91.1173 (4)0.17412 (11)0.8429 (3)0.0496 (6)
H9A1.15800.20900.88610.059*
C101.0191 (3)0.16910 (10)0.6889 (3)0.0383 (5)
C111.0208 (3)0.23093 (9)0.4749 (3)0.0386 (5)
C121.0887 (4)0.28420 (10)0.4628 (3)0.0470 (6)
H12A1.10930.31020.54050.056*
C131.1246 (4)0.29764 (11)0.3358 (3)0.0537 (7)
H13A1.16900.33300.32610.064*
C141.0944 (4)0.25833 (11)0.2215 (3)0.0524 (6)
H14A1.11810.26650.13410.063*
C151.0287 (4)0.20709 (11)0.2414 (3)0.0473 (6)
H15A1.00930.18040.16530.057*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.04771 (11)0.02865 (10)0.03528 (10)0.00282 (7)0.01248 (7)0.00121 (7)
Cl10.0540 (3)0.0398 (3)0.0531 (4)0.0083 (3)0.0211 (3)0.0120 (3)
Cl20.0746 (4)0.0366 (3)0.0368 (3)0.0014 (3)0.0199 (3)0.0014 (2)
N10.0481 (11)0.0316 (10)0.0411 (11)0.0041 (8)0.0146 (9)0.0015 (9)
N20.0521 (11)0.0336 (11)0.0407 (11)0.0027 (9)0.0102 (9)0.0033 (9)
N30.0409 (10)0.0301 (10)0.0363 (10)0.0017 (8)0.0153 (8)0.0023 (8)
N40.0676 (14)0.0292 (11)0.0483 (12)0.0017 (9)0.0290 (11)0.0063 (9)
N50.0485 (11)0.0352 (11)0.0422 (11)0.0038 (9)0.0200 (9)0.0058 (9)
C10.0569 (15)0.0459 (15)0.0428 (14)0.0085 (12)0.0101 (12)0.0014 (12)
C20.0655 (17)0.0509 (16)0.0499 (16)0.0227 (13)0.0179 (14)0.0107 (13)
C30.0776 (19)0.0397 (15)0.0589 (18)0.0197 (14)0.0283 (15)0.0064 (13)
C40.0681 (17)0.0350 (14)0.0495 (15)0.0060 (12)0.0254 (13)0.0049 (11)
C50.0438 (12)0.0324 (12)0.0375 (12)0.0023 (10)0.0192 (10)0.0016 (10)
C60.0409 (12)0.0339 (12)0.0390 (12)0.0001 (9)0.0183 (10)0.0016 (10)
C70.0664 (17)0.0427 (15)0.0364 (13)0.0017 (12)0.0149 (12)0.0000 (11)
C80.0701 (18)0.0591 (19)0.0366 (14)0.0028 (14)0.0099 (13)0.0072 (13)
C90.0603 (15)0.0430 (15)0.0424 (14)0.0103 (12)0.0155 (12)0.0135 (12)
C100.0427 (12)0.0344 (12)0.0410 (13)0.0038 (10)0.0192 (10)0.0068 (10)
C110.0404 (12)0.0312 (12)0.0427 (13)0.0005 (9)0.0136 (10)0.0036 (10)
C120.0568 (15)0.0318 (13)0.0501 (15)0.0055 (11)0.0171 (12)0.0040 (11)
C130.0596 (16)0.0362 (14)0.0651 (18)0.0070 (12)0.0227 (14)0.0060 (13)
C140.0595 (16)0.0483 (16)0.0548 (16)0.0030 (13)0.0273 (13)0.0057 (13)
C150.0570 (15)0.0437 (14)0.0479 (14)0.0052 (12)0.0272 (13)0.0053 (12)
Geometric parameters (Å, º) top
Cd—N12.2958 (19)C7—C81.364 (4)
Cd—N52.3067 (19)C8—C91.388 (4)
Cd—N32.3254 (19)C9—C101.376 (3)
Cd—Cl12.4691 (6)C11—C121.398 (3)
Cd—Cl22.5298 (6)C12—C131.366 (4)
N1—C51.331 (3)C13—C141.384 (4)
N1—C11.354 (3)C14—C151.366 (4)
N2—C51.380 (3)N2—H2A0.8597
N2—C61.391 (3)N4—H4A0.8606
N3—C61.352 (3)C1—H1A0.9299
N3—C101.361 (3)C2—H2B0.9303
N4—C111.381 (3)C3—H3A0.9296
N4—C101.401 (3)C4—H4B0.9304
N5—C111.337 (3)C7—H7A0.9303
N5—C151.349 (3)C8—H8A0.9306
C1—C21.372 (4)C9—H9A0.9305
C2—C31.380 (4)C12—H12A0.9294
C3—C41.362 (4)C13—H13A0.9296
C4—C51.397 (3)C14—H14A0.9303
C6—C71.389 (3)C15—H15A0.9308
N1—Cd—N5158.84 (7)N3—C10—N4119.9 (2)
N1—Cd—N382.90 (7)C9—C10—N4117.4 (2)
N5—Cd—N383.57 (7)N5—C11—N4119.8 (2)
N1—Cd—Cl199.27 (5)N5—C11—C12121.4 (2)
N5—Cd—Cl1100.01 (5)N4—C11—C12118.8 (2)
N3—Cd—Cl1105.69 (5)C13—C12—C11119.4 (2)
N1—Cd—Cl288.43 (5)C12—C13—C14119.7 (2)
N5—Cd—Cl291.49 (5)C15—C14—C13117.7 (3)
N3—Cd—Cl2139.83 (5)N5—C15—C14124.0 (2)
Cl1—Cd—Cl2114.43 (2)C5—N2—H2A112.37
C5—N1—C1117.5 (2)C6—N2—H2A112.38
C5—N1—Cd127.53 (15)C10—N4—H4A115.65
C1—N1—Cd114.54 (16)C11—N4—H4A115.68
C5—N2—C6135.3 (2)N1—C1—H1A118.11
C6—N3—C10117.2 (2)C2—C1—H1A118.17
C6—N3—Cd125.08 (14)C1—C2—H2B121.07
C10—N3—Cd117.69 (15)C3—C2—H2B121.14
C11—N4—C10128.7 (2)C2—C3—H3A120.19
C11—N5—C15117.9 (2)C4—C3—H3A120.16
C11—N5—Cd117.96 (15)C3—C4—H4B120.28
C15—N5—Cd121.39 (16)C5—C4—H4B120.23
N1—C1—C2123.7 (3)C6—C7—H7A120.36
C1—C2—C3117.8 (3)C8—C7—H7A120.36
C4—C3—C2119.7 (3)C7—C8—H8A120.40
C3—C4—C5119.5 (2)C9—C8—H8A120.33
N1—C5—N2121.1 (2)C8—C9—H9A120.53
N1—C5—C4121.8 (2)C10—C9—H9A120.51
N2—C5—C4117.1 (2)C11—C12—H12A120.28
N3—C6—C7122.5 (2)C13—C12—H12A120.34
N3—C6—N2122.2 (2)C12—C13—H13A120.21
C7—C6—N2115.3 (2)C14—C13—H13A120.14
C8—C7—C6119.3 (2)C13—C14—H14A121.19
C7—C8—C9119.3 (3)C15—C14—H14A121.08
C10—C9—C8119.0 (2)N5—C15—H15A117.98
N3—C10—C9122.7 (2)C14—C15—H15A118.05
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2A···Cl2#i0.862.443.303 (3)170
N4—H4A···Cl1#ii0.862.593.294 (6)139
C15—H15A···Cl2#0.932.733.408 (2)131
Symmetry codes: (i) x+2, y, z+1; (ii) x1/2, y1/2, z1/2.
 

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