trans-Tetrakis(3-amino­pyridine)­di­chloro­cadmium(II)

The hydro­thermal reaction of 3-amino­pyridine and cadmium(II) chloride in alkaline aqueous solution gave rise to the title complex, [CdCl₂(C₅H₆N₂)₄]. The Cd^II atom is six-coordinate with a distorted octahedral geometry and the Cl^- ions are in trans positions. The Cd atom lies on an inversion centre and the asymmetric unit contains two amino­pyridine ligands and one Cl^- ion.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.029
• wR factor = 0.106
• Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       2.54 Ratio
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2A    ...          ?

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 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
   2 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

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Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SMART and SAINT (Siemens, 1994); data reduction: XPREP in SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

trans-Tetrakis(3-aminopyridine)dichlorocadmium(II)

Crystal data

[CdCl2(C5H6N2)4]	Z = 1
Mr = 559.77	F(000) = 282
Triclinic, P1	Dx = 1.571 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.7792 (3) Å	Cell parameters from 142 reflections
b = 8.7583 (3) Å	θ = 2.2–25.1°
c = 10.2481 (2) Å	µ = 1.17 mm^−1
α = 71.159 (2)°	T = 293 K
β = 69.668 (2)°	Prism, yellow
γ = 67.949 (1)°	0.46 × 0.30 × 0.24 mm
V = 591.76 (3) Å^3

Data collection

Siemens SMART CCD area-detector diffractometer	2081 independent reflections
Radiation source: fine-focus sealed tube	2028 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.016
ω scans	θmax = 25.1°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −9→7
Tmin = 0.566, Tmax = 0.755	k = −10→10
3146 measured reflections	l = −12→9

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.106	H-atom parameters constrained
S = 0.99	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
2081 reflections	(Δ/σ)max < 0.001
142 parameters	Δρmax = 0.44 e Å^−3
0 restraints	Δρmin = −0.71 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cl1	0.31115 (11)	−0.19315 (10)	0.08521 (9)	0.0392 (2)
N1	0.1984 (4)	0.0889 (3)	−0.2310 (3)	0.0356 (6)
C1	0.3607 (5)	0.1208 (4)	−0.2532 (3)	0.0398 (7)
H1A	0.4094	0.0949	−0.1750	0.048*
Cd1	0.0000	0.0000	0.0000	0.03119 (17)
C2	0.4643 (5)	0.1912 (5)	−0.3871 (4)	0.0466 (8)
N2	0.6294 (6)	0.2232 (8)	−0.4018 (4)	0.0884 (16)
H2A	0.6922	0.2652	−0.4847	0.106*
H2B	0.6708	0.2015	−0.3281	0.106*
N3	0.0101 (4)	−0.2119 (3)	−0.1020 (3)	0.0347 (6)
C3	0.3910 (6)	0.2235 (6)	−0.5017 (4)	0.0577 (10)
H3A	0.4541	0.2695	−0.5930	0.069*
C4	0.2252 (6)	0.1876 (6)	−0.4801 (4)	0.0544 (10)
H4A	0.1762	0.2078	−0.5569	0.065*
N4	−0.3125 (4)	−0.3919 (4)	−0.1509 (3)	0.0449 (7)
H4B	−0.4212	−0.3257	−0.1152	0.054*
H4C	−0.3088	−0.4720	−0.1840	0.054*
C5	0.1313 (5)	0.1217 (5)	−0.3446 (4)	0.0448 (8)
H5A	0.0179	0.0992	−0.3312	0.054*
C6	−0.1488 (4)	−0.2403 (4)	−0.1021 (3)	0.0349 (6)
H6A	−0.2679	−0.1697	−0.0645	0.042*
C7	−0.1434 (5)	−0.3695 (4)	−0.1553 (3)	0.0342 (6)
C8	0.0369 (5)	−0.4702 (4)	−0.2158 (4)	0.0430 (7)
H8A	0.0474	−0.5567	−0.2547	0.052*
C9	0.1984 (5)	−0.4400 (4)	−0.2172 (4)	0.0428 (7)
H9A	0.3195	−0.5063	−0.2567	0.051*
C10	0.1800 (5)	−0.3097 (4)	−0.1593 (4)	0.0395 (7)
H10A	0.2904	−0.2904	−0.1607	0.047*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cl1	0.0360 (4)	0.0411 (4)	0.0442 (5)	−0.0098 (3)	−0.0136 (3)	−0.0125 (3)
N1	0.0374 (14)	0.0424 (14)	0.0304 (12)	−0.0176 (11)	−0.0078 (11)	−0.0066 (10)
C1	0.0422 (17)	0.0539 (19)	0.0270 (15)	−0.0207 (14)	−0.0063 (13)	−0.0089 (13)
Cd1	0.0326 (2)	0.0356 (2)	0.0299 (2)	−0.01518 (15)	−0.00593 (14)	−0.00933 (14)
C2	0.0452 (18)	0.064 (2)	0.0363 (17)	−0.0268 (16)	−0.0048 (14)	−0.0120 (15)
N2	0.076 (3)	0.173 (5)	0.0403 (18)	−0.086 (3)	0.0023 (18)	−0.016 (2)
N3	0.0327 (13)	0.0422 (14)	0.0324 (13)	−0.0139 (11)	−0.0067 (10)	−0.0111 (11)
C3	0.060 (2)	0.086 (3)	0.0269 (16)	−0.035 (2)	−0.0044 (15)	−0.0044 (17)
C4	0.057 (2)	0.083 (3)	0.0314 (17)	−0.029 (2)	−0.0195 (16)	−0.0042 (17)
N4	0.0434 (15)	0.0493 (16)	0.0560 (17)	−0.0200 (13)	−0.0172 (13)	−0.0174 (13)
C5	0.0429 (17)	0.058 (2)	0.0364 (17)	−0.0183 (15)	−0.0110 (14)	−0.0092 (15)
C6	0.0347 (15)	0.0400 (15)	0.0330 (14)	−0.0161 (12)	−0.0045 (12)	−0.0105 (12)
C7	0.0429 (16)	0.0321 (14)	0.0311 (14)	−0.0169 (12)	−0.0123 (12)	−0.0017 (12)
C8	0.0516 (19)	0.0379 (16)	0.0447 (18)	−0.0124 (14)	−0.0136 (15)	−0.0156 (14)
C9	0.0401 (17)	0.0434 (17)	0.0438 (17)	−0.0096 (13)	−0.0075 (14)	−0.0152 (14)
C10	0.0363 (15)	0.0454 (17)	0.0409 (17)	−0.0169 (13)	−0.0090 (13)	−0.0101 (14)

Geometric parameters (Å, º)

Cl1—Cd1	2.6312 (8)	C3—C4	1.368 (6)
N1—C1	1.322 (4)	C3—H3A	0.9300
N1—C5	1.344 (4)	C4—C5	1.374 (5)
N1—Cd1	2.401 (3)	C4—H4A	0.9300
C1—C2	1.404 (5)	N4—C7	1.385 (4)
C1—H1A	0.9300	N4—H4B	0.8600
Cd1—N3	2.373 (3)	N4—H4C	0.8600
Cd1—N3^i	2.373 (3)	C5—H5A	0.9300
Cd1—N1^i	2.401 (3)	C6—C7	1.389 (4)
Cd1—Cl1^i	2.6312 (8)	C6—H6A	0.9300
C2—N2	1.364 (5)	C7—C8	1.396 (5)
C2—C3	1.384 (5)	C8—C9	1.373 (5)
N2—H2A	0.8600	C8—H8A	0.9300
N2—H2B	0.8600	C9—C10	1.390 (5)
N3—C10	1.327 (4)	C9—H9A	0.9300
N3—C6	1.349 (4)	C10—H10A	0.9300
C1—N1—C5	117.8 (3)	C6—N3—Cd1	123.2 (2)
C1—N1—Cd1	124.7 (2)	C4—C3—C2	119.7 (3)
C5—N1—Cd1	117.3 (2)	C4—C3—H3A	120.1
N1—C1—C2	124.2 (3)	C2—C3—H3A	120.1
N1—C1—H1A	117.9	C3—C4—C5	119.9 (3)
C2—C1—H1A	117.9	C3—C4—H4A	120.1
N3—Cd1—N3^i	180.00 (10)	C5—C4—H4A	120.1
N3—Cd1—N1	83.68 (9)	C7—N4—H4B	120.0
N3^i—Cd1—N1	96.32 (9)	C7—N4—H4C	120.0
N3—Cd1—N1^i	96.32 (9)	H4B—N4—H4C	120.0
N3^i—Cd1—N1^i	83.68 (9)	N1—C5—C4	121.9 (3)
N1—Cd1—N1^i	180.0 (2)	N1—C5—H5A	119.0
N3—Cd1—Cl1^i	88.83 (6)	C4—C5—H5A	119.0
N3^i—Cd1—Cl1^i	91.17 (6)	N3—C6—C7	123.3 (3)
N1—Cd1—Cl1^i	90.63 (6)	N3—C6—H6A	118.3
N1^i—Cd1—Cl1^i	89.37 (6)	C7—C6—H6A	118.3
N3—Cd1—Cl1	91.17 (6)	N4—C7—C6	120.2 (3)
N3^i—Cd1—Cl1	88.83 (6)	N4—C7—C8	122.4 (3)
N1—Cd1—Cl1	89.37 (6)	C6—C7—C8	117.4 (3)
N1^i—Cd1—Cl1	90.63 (6)	C9—C8—C7	119.2 (3)
Cl1^i—Cd1—Cl1	180.00 (2)	C9—C8—H8A	120.4
N2—C2—C3	122.5 (3)	C7—C8—H8A	120.4
N2—C2—C1	121.1 (3)	C8—C9—C10	119.7 (3)
C3—C2—C1	116.4 (3)	C8—C9—H9A	120.2
C2—N2—H2A	120.0	C10—C9—H9A	120.2
C2—N2—H2B	120.0	N3—C10—C9	122.1 (3)
H2A—N2—H2B	120.0	N3—C10—H10A	118.9
C10—N3—C6	118.3 (3)	C9—C10—H10A	118.9
C10—N3—Cd1	118.5 (2)
C5—N1—C1—C2	1.9 (5)	Cl1^i—Cd1—N3—C6	−35.5 (2)
Cd1—N1—C1—C2	−172.3 (3)	Cl1—Cd1—N3—C6	144.5 (2)
C1—N1—Cd1—N3	−130.7 (3)	N2—C2—C3—C4	179.6 (5)
C5—N1—Cd1—N3	55.0 (3)	C1—C2—C3—C4	0.4 (7)
C1—N1—Cd1—N3^i	49.3 (3)	C2—C3—C4—C5	0.8 (7)
C5—N1—Cd1—N3^i	−125.0 (3)	C1—N1—C5—C4	−0.6 (5)
C1—N1—Cd1—Cl1^i	140.6 (3)	Cd1—N1—C5—C4	174.1 (3)
C5—N1—Cd1—Cl1^i	−33.7 (2)	C3—C4—C5—N1	−0.8 (6)
C1—N1—Cd1—Cl1	−39.4 (3)	C10—N3—C6—C7	1.9 (4)
C5—N1—Cd1—Cl1	146.3 (2)	Cd1—N3—C6—C7	−176.7 (2)
N1—C1—C2—N2	178.9 (4)	N3—C6—C7—N4	179.5 (3)
N1—C1—C2—C3	−1.8 (6)	N3—C6—C7—C8	−2.2 (5)
N1—Cd1—N3—C10	55.1 (2)	N4—C7—C8—C9	179.6 (3)
N1^i—Cd1—N3—C10	−124.9 (2)	C6—C7—C8—C9	1.4 (5)
Cl1^i—Cd1—N3—C10	145.9 (2)	C7—C8—C9—C10	−0.3 (5)
Cl1—Cd1—N3—C10	−34.1 (2)	C6—N3—C10—C9	−0.7 (5)
N1—Cd1—N3—C6	−126.3 (2)	Cd1—N3—C10—C9	178.0 (3)
N1^i—Cd1—N3—C6	53.7 (2)	C8—C9—C10—N3	−0.1 (5)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2B···Cl1^ii	0.86	2.52	3.347 (4)	162

Symmetry code: (ii) −x+1, −y, −z.