cis-Bis(2,2'-bipyridine)diiodo­cadmium(II)

The title compound, [CdI₂(C₁₀H₈N₂)₂], synthesized by hydro­thermal methods from CdI₂ and 2,2'-bipyridine, has the Cd atom coordinated by two I and four N atoms from two 2,2'-bipyridine ligands in a distorted octa­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.010 Å
• R factor = 0.036
• wR factor = 0.111
• Data-to-parameter ratio = 19.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          1

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.48
           From the CIF: _reflns_number_total               4660
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5049
           Completeness (_total/calc)             92.30%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.63
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  I1     -   Cd1     ..       6.69 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C14
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10

Alert level G
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      0.634
            Tmax scaled      0.633 Tmin scaled      0.452

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: TEXRAY (Molecular Structure Corporation, 1999); cell refinement: TEXRAY; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEX (McArdle, 1995); software used to prepare material for publication: SHELXL97.

cis-bis(2,2'-bipyridine)diiodocadmium(II)

Crystal data

[CdI2(C10H8N2)2]	F(000) = 2544
Mr = 678.57	Dx = 2.049 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.626 (1) Å	Cell parameters from 18349 reflections
b = 15.7192 (9) Å	θ = 2.4–27.5°
c = 17.8778 (13) Å	µ = 3.81 mm^−1
β = 109.642 (2)°	T = 293 K
V = 4400.4 (5) Å^3	Block, brown
Z = 8	0.40 × 0.20 × 0.12 mm

Data collection

Rigaku Weissenberg IP diffractometer	4660 independent reflections
Radiation source: fine-focus sealed tube	3343 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.054
φ? ω? scans	θmax = 27.5°, θmin = 2.4°
Absorption correction: ψ scan (TEXRAY; Molecular Structure Corporation, 1999)	h = 0→21
Tmin = 0.713, Tmax = 0.998	k = 0→20
18349 measured reflections	l = −23→21

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.111	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0546P)^2 + 2.0186P] where P = (Fo^2 + 2Fc^2)/3
4660 reflections	(Δ/σ)max < 0.001
239 parameters	Δρmax = 1.18 e Å^−3
0 restraints	Δρmin = −0.70 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
Cd1	0.25162 (2)	0.45855 (2)	0.11984 (2)	0.03908 (11)
I1	0.11801 (3)	0.34745 (3)	0.12452 (3)	0.06339 (14)
I2	0.37844 (3)	0.34301 (2)	0.11098 (2)	0.05801 (14)
C1	0.3826 (3)	0.4665 (4)	0.3039 (3)	0.0557 (14)
H1A	0.4058	0.4204	0.2856	0.067*
C2	0.4209 (4)	0.4916 (5)	0.3815 (4)	0.0757 (19)
H2A	0.4689	0.4636	0.4146	0.091*
C3	0.3866 (4)	0.5584 (5)	0.4085 (4)	0.0756 (19)
H3A	0.4103	0.5761	0.4610	0.091*
C4	0.3170 (4)	0.5996 (4)	0.3580 (4)	0.0625 (15)
H4A	0.2937	0.6459	0.3758	0.075*
C5	0.2814 (3)	0.5720 (3)	0.2801 (3)	0.0452 (11)
C6	0.2036 (3)	0.6116 (3)	0.2219 (3)	0.0437 (11)
C7	0.1656 (4)	0.6820 (4)	0.2424 (4)	0.0667 (17)
H7A	0.1889	0.7067	0.2923	0.080*
C8	0.0923 (4)	0.7150 (4)	0.1876 (4)	0.0661 (17)
H8A	0.0659	0.7623	0.2004	0.079*
C9	0.0591 (4)	0.6777 (4)	0.1148 (4)	0.0542 (14)
H9A	0.0095	0.6985	0.0772	0.065*
C10	0.1008 (3)	0.6089 (4)	0.0989 (3)	0.0513 (13)
H10A	0.0785	0.5834	0.0493	0.062*
C11	0.3949 (4)	0.6186 (5)	0.1421 (4)	0.0740 (19)
H11A	0.4148	0.5959	0.1931	0.089*
C12	0.4358 (5)	0.6884 (5)	0.1263 (5)	0.082 (2)
H12A	0.4825	0.7128	0.1649	0.099*
C13	0.4044 (5)	0.7206 (6)	0.0504 (5)	0.095 (2)*
H13A	0.4295	0.7684	0.0370	0.113*
C14	0.3363 (5)	0.6824 (5)	−0.0056 (5)	0.093 (2)
H14A	0.3151	0.7041	−0.0570	0.112*
C15	0.2997 (3)	0.6116 (3)	0.0149 (4)	0.0536 (13)
C16	0.2262 (3)	0.5665 (3)	−0.0430 (3)	0.0502 (12)
C17	0.1905 (4)	0.5909 (5)	−0.1225 (4)	0.0718 (18)
H17A	0.2124	0.6375	−0.1413	0.086*
C18	0.1231 (4)	0.5458 (5)	−0.1729 (4)	0.080 (2)
H18A	0.0981	0.5624	−0.2256	0.096*
C19	0.0939 (4)	0.4774 (5)	−0.1448 (4)	0.078 (2)
H19A	0.0484	0.4460	−0.1778	0.094*
C20	0.1322 (4)	0.4547 (5)	−0.0667 (3)	0.0662 (16)
H20A	0.1129	0.4062	−0.0482	0.079*
N1	0.3145 (2)	0.5043 (3)	0.2536 (2)	0.0436 (9)
N2	0.1720 (3)	0.5764 (2)	0.1507 (2)	0.0434 (9)
N3	0.3278 (3)	0.5813 (3)	0.0883 (3)	0.0535 (11)
N4	0.1954 (3)	0.4987 (3)	−0.0163 (3)	0.0501 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0400 (2)	0.03946 (19)	0.0362 (2)	−0.00101 (16)	0.01075 (15)	−0.00059 (14)
I1	0.0654 (3)	0.0625 (2)	0.0699 (3)	−0.0253 (2)	0.0328 (2)	−0.01288 (19)
I2	0.0603 (2)	0.0587 (2)	0.0633 (3)	0.01757 (19)	0.0316 (2)	0.01255 (18)
C1	0.049 (3)	0.064 (3)	0.048 (3)	0.016 (3)	0.008 (2)	−0.001 (3)
C2	0.066 (4)	0.101 (5)	0.045 (3)	0.031 (4)	−0.001 (3)	−0.002 (4)
C3	0.070 (4)	0.097 (5)	0.040 (3)	0.010 (4)	−0.007 (3)	−0.015 (3)
C4	0.064 (4)	0.071 (4)	0.046 (3)	0.005 (3)	0.008 (3)	−0.020 (3)
C5	0.043 (3)	0.048 (3)	0.040 (3)	0.001 (2)	0.009 (2)	−0.007 (2)
C6	0.044 (3)	0.038 (2)	0.047 (3)	−0.002 (2)	0.013 (2)	−0.004 (2)
C7	0.071 (4)	0.057 (3)	0.065 (4)	0.015 (3)	0.013 (3)	−0.017 (3)
C8	0.064 (4)	0.051 (3)	0.078 (5)	0.014 (3)	0.017 (3)	−0.012 (3)
C9	0.046 (3)	0.049 (3)	0.065 (4)	0.015 (3)	0.015 (3)	0.009 (3)
C10	0.039 (3)	0.060 (3)	0.048 (3)	0.000 (3)	0.006 (2)	0.000 (3)
C11	0.062 (4)	0.089 (5)	0.063 (4)	−0.034 (4)	0.010 (3)	0.010 (4)
C12	0.084 (5)	0.078 (5)	0.079 (5)	−0.035 (4)	0.020 (4)	−0.001 (4)
C14	0.103 (6)	0.095 (5)	0.072 (5)	−0.040 (5)	0.017 (4)	0.025 (4)
C15	0.053 (3)	0.049 (3)	0.062 (4)	−0.005 (3)	0.025 (3)	0.008 (3)
C16	0.049 (3)	0.057 (3)	0.046 (3)	0.000 (3)	0.018 (2)	0.009 (2)
C17	0.081 (4)	0.081 (4)	0.053 (4)	−0.003 (4)	0.022 (3)	0.019 (3)
C18	0.081 (5)	0.114 (6)	0.040 (3)	0.002 (5)	0.011 (3)	0.015 (4)
C19	0.068 (4)	0.114 (6)	0.046 (4)	−0.022 (4)	0.011 (3)	−0.004 (4)
C20	0.064 (4)	0.089 (4)	0.044 (3)	−0.022 (4)	0.015 (3)	0.000 (3)
N1	0.039 (2)	0.045 (2)	0.043 (2)	0.0050 (19)	0.0082 (18)	−0.0030 (19)
N2	0.042 (2)	0.039 (2)	0.045 (2)	0.0028 (19)	0.0098 (19)	−0.0053 (18)
N3	0.051 (3)	0.057 (3)	0.051 (3)	−0.009 (2)	0.015 (2)	0.009 (2)
N4	0.049 (2)	0.058 (3)	0.043 (2)	−0.005 (2)	0.015 (2)	0.004 (2)

Geometric parameters (Å, º)

Cd1—N1	2.377 (4)	C10—C9	1.366 (8)
Cd1—N4	2.380 (4)	C10—H10A	0.9300
Cd1—N2	2.445 (4)	C9—C8	1.363 (8)
Cd1—N3	2.475 (4)	C9—H9A	0.9300
Cd1—I2	2.8274 (5)	C1—C2	1.376 (8)
Cd1—I1	2.8490 (5)	C1—H1A	0.9300
N2—C6	1.325 (6)	C8—H8A	0.9300
N2—C10	1.336 (6)	C2—H2A	0.9300
N1—C1	1.327 (6)	C4—H4A	0.9300
N1—C5	1.354 (6)	C11—C12	1.370 (9)
N4—C20	1.326 (7)	C11—H11A	0.9300
N4—C16	1.337 (6)	C16—C17	1.398 (8)
N3—C15	1.325 (7)	C16—C15	1.490 (8)
N3—C11	1.339 (8)	C15—C14	1.376 (8)
C5—C4	1.388 (7)	C12—C13	1.376 (11)
C5—C6	1.496 (7)	C12—H12A	0.9300
C3—C2	1.358 (9)	C18—C19	1.344 (9)
C3—C4	1.367 (8)	C18—C17	1.375 (9)
C3—H3A	0.9300	C18—H18A	0.9300
C6—C7	1.383 (7)	C17—H17A	0.9300
C20—C19	1.373 (8)	C13—C14	1.372 (11)
C20—H20A	0.9300	C13—H13A	0.9300
C7—C8	1.382 (9)	C14—H14A	0.9300
C7—H7A	0.9300	C19—H19A	0.9300
N1—Cd1—N4	146.84 (15)	C9—C10—H10A	118.2
N1—Cd1—N2	68.39 (14)	C8—C9—C10	117.9 (6)
N4—Cd1—N2	88.50 (15)	C8—C9—H9A	121.1
N1—Cd1—N3	84.71 (15)	C10—C9—H9A	121.1
N4—Cd1—N3	67.37 (15)	N1—C1—C2	123.7 (5)
N2—Cd1—N3	79.56 (15)	N1—C1—H1A	118.2
N1—Cd1—I2	99.61 (9)	C2—C1—H1A	118.2
N4—Cd1—I2	99.02 (10)	C9—C8—C7	119.5 (5)
N2—Cd1—I2	165.87 (10)	C9—C8—H8A	120.2
N3—Cd1—I2	92.25 (11)	C7—C8—H8A	120.2
N1—Cd1—I1	103.85 (10)	C3—C2—C1	118.2 (6)
N4—Cd1—I1	98.67 (10)	C3—C2—H2A	120.9
N2—Cd1—I1	88.33 (9)	C1—C2—H2A	120.9
N3—Cd1—I1	161.53 (11)	C3—C4—C5	119.7 (6)
I2—Cd1—I1	102.208 (17)	C3—C4—H4A	120.2
C6—N2—C10	118.6 (4)	C5—C4—H4A	120.2
C6—N2—Cd1	117.7 (3)	N3—C11—C12	123.6 (7)
C10—N2—Cd1	123.7 (3)	N3—C11—H11A	118.2
C1—N1—C5	118.0 (5)	C12—C11—H11A	118.2
C1—N1—Cd1	122.2 (3)	N4—C16—C17	120.0 (5)
C5—N1—Cd1	119.8 (3)	N4—C16—C15	117.1 (5)
C20—N4—C16	118.9 (5)	C17—C16—C15	123.0 (5)
C20—N4—Cd1	120.4 (4)	N3—C15—C14	121.0 (6)
C16—N4—Cd1	120.7 (4)	N3—C15—C16	116.8 (5)
C15—N3—C11	119.1 (5)	C14—C15—C16	122.2 (6)
C15—N3—Cd1	118.0 (4)	C11—C12—C13	116.6 (7)
C11—N3—Cd1	123.0 (4)	C11—C12—H12A	121.7
N1—C5—C4	120.7 (5)	C13—C12—H12A	121.7
N1—C5—C6	116.3 (4)	C19—C18—C17	119.0 (6)
C4—C5—C6	123.0 (5)	C19—C18—H18A	120.5
C2—C3—C4	119.7 (6)	C17—C18—H18A	120.5
C2—C3—H3A	120.2	C18—C17—C16	119.9 (6)
C4—C3—H3A	120.2	C18—C17—H17A	120.0
N2—C6—C7	121.3 (5)	C16—C17—H17A	120.0
N2—C6—C5	117.7 (4)	C14—C13—C12	120.4 (8)
C7—C6—C5	121.0 (5)	C14—C13—H13A	119.8
N4—C20—C19	123.1 (6)	C12—C13—H13A	119.8
N4—C20—H20A	118.4	C13—C14—C15	119.2 (7)
C19—C20—H20A	118.4	C13—C14—H14A	120.4
C8—C7—C6	119.1 (6)	C15—C14—H14A	120.4
C8—C7—H7A	120.5	C18—C19—C20	119.0 (7)
C6—C7—H7A	120.5	C18—C19—H19A	120.5
N2—C10—C9	123.6 (5)	C20—C19—H19A	120.5
N2—C10—H10A	118.2
N1—Cd1—N2—C6	4.4 (3)	C10—N2—C6—C5	177.6 (4)
N4—Cd1—N2—C6	−151.2 (4)	Cd1—N2—C6—C5	−5.0 (6)
N3—Cd1—N2—C6	−84.0 (4)	N1—C5—C6—N2	2.0 (7)
I2—Cd1—N2—C6	−28.6 (7)	C4—C5—C6—N2	−175.6 (5)
I1—Cd1—N2—C6	110.0 (3)	N1—C5—C6—C7	−178.9 (5)
N1—Cd1—N2—C10	−178.4 (4)	C4—C5—C6—C7	3.5 (8)
N4—Cd1—N2—C10	25.9 (4)	C16—N4—C20—C19	−2.9 (9)
N3—Cd1—N2—C10	93.2 (4)	Cd1—N4—C20—C19	176.2 (5)
I2—Cd1—N2—C10	148.6 (3)	N2—C6—C7—C8	1.1 (9)
I1—Cd1—N2—C10	−72.8 (4)	C5—C6—C7—C8	−178.0 (5)
N4—Cd1—N1—C1	−133.4 (4)	C6—N2—C10—C9	0.9 (8)
N2—Cd1—N1—C1	177.7 (4)	Cd1—N2—C10—C9	−176.2 (4)
N3—Cd1—N1—C1	−101.4 (4)	N2—C10—C9—C8	0.1 (9)
I2—Cd1—N1—C1	−10.0 (4)	C5—N1—C1—C2	0.7 (8)
I1—Cd1—N1—C1	95.2 (4)	Cd1—N1—C1—C2	179.6 (5)
N4—Cd1—N1—C5	45.5 (4)	C10—C9—C8—C7	−0.6 (9)
N2—Cd1—N1—C5	−3.3 (3)	C6—C7—C8—C9	0.0 (10)
N3—Cd1—N1—C5	77.5 (4)	C4—C3—C2—C1	−1.4 (11)
I2—Cd1—N1—C5	168.9 (3)	N1—C1—C2—C3	0.6 (11)
I1—Cd1—N1—C5	−85.9 (4)	C2—C3—C4—C5	0.9 (11)
N1—Cd1—N4—C20	−147.6 (4)	N1—C5—C4—C3	0.4 (9)
N2—Cd1—N4—C20	−103.1 (4)	C6—C5—C4—C3	177.9 (6)
N3—Cd1—N4—C20	177.5 (5)	C15—N3—C11—C12	1.4 (11)
I2—Cd1—N4—C20	88.9 (4)	Cd1—N3—C11—C12	−177.6 (6)
I1—Cd1—N4—C20	−15.1 (4)	C20—N4—C16—C17	1.3 (8)
N1—Cd1—N4—C16	31.5 (5)	Cd1—N4—C16—C17	−177.8 (4)
N2—Cd1—N4—C16	76.0 (4)	C20—N4—C16—C15	−177.4 (5)
N3—Cd1—N4—C16	−3.4 (4)	Cd1—N4—C16—C15	3.5 (6)
I2—Cd1—N4—C16	−92.0 (4)	C11—N3—C15—C14	−2.4 (10)
I1—Cd1—N4—C16	164.0 (4)	Cd1—N3—C15—C14	176.7 (5)
N1—Cd1—N3—C15	−158.8 (4)	C11—N3—C15—C16	178.7 (5)
N4—Cd1—N3—C15	2.9 (4)	Cd1—N3—C15—C16	−2.3 (6)
N2—Cd1—N3—C15	−89.8 (4)	N4—C16—C15—N3	−0.7 (7)
I2—Cd1—N3—C15	101.7 (4)	C17—C16—C15—N3	−179.2 (6)
I1—Cd1—N3—C15	−40.0 (7)	N4—C16—C15—C14	−179.6 (6)
N1—Cd1—N3—C11	20.2 (5)	C17—C16—C15—C14	1.8 (9)
N4—Cd1—N3—C11	−178.1 (5)	N3—C11—C12—C13	0.3 (12)
N2—Cd1—N3—C11	89.1 (5)	C19—C18—C17—C16	−1.5 (11)
I2—Cd1—N3—C11	−79.3 (5)	N4—C16—C17—C18	0.9 (10)
I1—Cd1—N3—C11	139.0 (5)	C15—C16—C17—C18	179.5 (6)
C1—N1—C5—C4	−1.2 (7)	C11—C12—C13—C14	−1.0 (13)
Cd1—N1—C5—C4	179.9 (4)	C12—C13—C14—C15	0.1 (13)
C1—N1—C5—C6	−178.9 (4)	N3—C15—C14—C13	1.7 (11)
Cd1—N1—C5—C6	2.2 (6)	C16—C15—C14—C13	−179.4 (7)
C10—N2—C6—C7	−1.5 (8)	C17—C18—C19—C20	0.0 (11)
Cd1—N2—C6—C7	175.8 (4)	N4—C20—C19—C18	2.2 (11)