Bis(acetamide-κO)diiodidozinc(II)

The title compound, [ZnI₂(C₂H₅NO)₂], is a mol­ecular complex in which the Zn atom is four-coordinate, with two acetamide ligands bound through their O atoms, in a tetra­hedral geometry. The asymmetric unit contains two molecules.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.018 Å
• R factor = 0.064
• wR factor = 0.176
• Data-to-parameter ratio = 22.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C41

Alert level C
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.76
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.87
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  I3     -   Zn2     ..       6.65 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C31
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         19
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C41    -   C42    ...       1.40 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1B    ...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4A    ...          ?

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      0.869
            Tmax scaled      0.113 Tmin scaled      0.098
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); 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).

Bis(acetamide-κO)diiodidozinc(II)

Crystal data

[ZnI2(C2H5NO)2]	F(000) = 3200
Mr = 437.31	Dx = 2.458 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 25 reflections
a = 18.621 (7) Å	θ = 14–15°
b = 22.772 (9) Å	µ = 7.27 mm^−1
c = 14.350 (6) Å	T = 293 K
β = 129.04 (4)°	Prism, colourless
V = 4726 (4) Å^3	0.3 × 0.3 × 0.3 mm
Z = 16

Data collection

Enraf–Nonius CAD-4 diffractometer	Rint = 0
nonprofiled ω scans	θmax = 26.0°, θmin = 1.7°
Absorption correction: ψ scan (North et al., 1968)	h = −16→22
Tmin = 0.113, Tmax = 0.130	k = 0→28
4636 measured reflections	l = −17→17
4636 independent reflections	1 standard reflections every 60 min
3156 reflections with I > 2σ(I)	intensity decay: 1%

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.064	w = 1/[σ^2(Fo^2) + (0.1105P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.176	(Δ/σ)max < 0.001
S = 1.00	Δρmax = 1.35 e Å^−3
4636 reflections	Δρmin = −1.14 e Å^−3
203 parameters

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
I1	0.38220 (5)	−0.02830 (4)	0.05345 (8)	0.0612 (3)
I2	0.15157 (6)	0.00371 (4)	0.05311 (7)	0.0578 (3)
Zn1	0.21498 (9)	0.00023 (5)	−0.06095 (11)	0.0420 (3)
O1	0.2085 (5)	0.0803 (3)	−0.1169 (7)	0.058 (2)
O2	0.1165 (5)	−0.0387 (3)	−0.2159 (6)	0.0467 (18)
N1	0.0696 (7)	0.0870 (5)	−0.2929 (9)	0.064 (3)
H1A	0.06	0.0502	−0.292	0.077*
H1B	0.0277	0.1084	−0.3528	0.077*
N2	0.0269 (7)	−0.1053 (4)	−0.3515 (8)	0.058 (3)
H2A	−0.0137	−0.0788	−0.397	0.07*
H2B	0.0167	−0.1413	−0.3749	0.07*
C11	0.1471 (8)	0.1103 (4)	−0.2042 (10)	0.045 (3)
C12	0.1633 (11)	0.1722 (5)	−0.2088 (13)	0.075 (4)
H12A	0.1761	0.192	−0.1406	0.112*
H12B	0.1094	0.1892	−0.2811	0.112*
H12C	0.2151	0.1765	−0.2077	0.112*
C21	0.1024 (8)	−0.0912 (5)	−0.2489 (10)	0.044 (2)
C22	0.1652 (11)	−0.1377 (5)	−0.1738 (13)	0.078 (4)
H22A	0.2219	−0.1328	−0.1614	0.117*
H22B	0.1379	−0.1748	−0.2119	0.117*
H22C	0.1778	−0.1366	−0.0978	0.117*
I3	0.11640 (6)	0.20519 (4)	0.02417 (8)	0.0609 (3)
I4	−0.11592 (6)	0.25135 (4)	0.00717 (8)	0.0636 (3)
Zn2	−0.00297 (9)	0.28218 (5)	−0.02501 (11)	0.0446 (3)
O3	0.0606 (6)	0.3575 (3)	0.0512 (7)	0.060 (2)
O4	−0.0632 (6)	0.3033 (3)	−0.1932 (6)	0.054 (2)
N3	0.1394 (8)	0.4278 (4)	0.1771 (9)	0.071 (3)
H3A	0.1282	0.4501	0.1209	0.085*
H3B	0.1724	0.4406	0.2496	0.085*
N4	−0.1366 (8)	0.3462 (5)	−0.3707 (9)	0.070 (3)
H4A	−0.1298	0.3152	−0.3986	0.084*
H4B	−0.1648	0.3763	−0.4161	0.084*
C31	0.1077 (8)	0.3767 (5)	0.1535 (10)	0.049 (3)
C32	0.1248 (10)	0.3395 (6)	0.2518 (12)	0.076 (4)
H32A	0.0692	0.3189	0.2225	0.114*
H32B	0.1434	0.364	0.318	0.114*
H32C	0.1729	0.3116	0.2778	0.114*
C41	−0.1033 (8)	0.3475 (5)	−0.2559 (10)	0.045 (3)
C42	−0.1172 (13)	0.3982 (7)	−0.2134 (16)	0.108 (6)
H42A	−0.1623	0.3903	−0.2028	0.162*
H42B	−0.1388	0.4294	−0.2704	0.162*
H42C	−0.0599	0.4095	−0.138	0.162*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
I1	0.0469 (4)	0.0696 (5)	0.0598 (5)	0.0097 (4)	0.0302 (4)	0.0153 (4)
I2	0.0543 (5)	0.0774 (6)	0.0445 (5)	0.0058 (4)	0.0325 (4)	−0.0001 (4)
Zn1	0.0461 (7)	0.0370 (6)	0.0367 (7)	0.0007 (5)	0.0231 (6)	0.0042 (5)
O1	0.059 (5)	0.042 (4)	0.061 (5)	0.002 (4)	0.031 (4)	0.018 (4)
O2	0.057 (5)	0.038 (4)	0.041 (4)	−0.003 (3)	0.029 (4)	−0.007 (3)
N1	0.064 (7)	0.052 (6)	0.054 (6)	0.012 (5)	0.026 (6)	0.020 (5)
N2	0.061 (6)	0.050 (5)	0.050 (6)	−0.006 (5)	0.028 (5)	−0.019 (4)
C11	0.063 (7)	0.039 (5)	0.043 (6)	0.004 (5)	0.039 (6)	0.002 (5)
C12	0.116 (12)	0.040 (6)	0.079 (10)	0.006 (7)	0.067 (10)	0.024 (6)
C21	0.061 (7)	0.045 (6)	0.042 (6)	−0.002 (5)	0.039 (6)	0.000 (5)
C22	0.097 (11)	0.051 (7)	0.072 (10)	−0.007 (7)	0.045 (9)	0.002 (6)
I3	0.0630 (5)	0.0600 (5)	0.0689 (6)	0.0073 (4)	0.0459 (5)	0.0091 (4)
I4	0.0721 (6)	0.0628 (5)	0.0793 (6)	0.0006 (4)	0.0589 (5)	0.0044 (4)
Zn2	0.0594 (8)	0.0389 (6)	0.0365 (7)	−0.0075 (6)	0.0307 (6)	−0.0012 (5)
O3	0.072 (5)	0.053 (4)	0.036 (4)	−0.026 (4)	0.025 (4)	−0.015 (3)
O4	0.072 (5)	0.045 (4)	0.026 (4)	−0.006 (4)	0.022 (4)	0.001 (3)
N3	0.096 (8)	0.059 (6)	0.047 (6)	−0.021 (6)	0.039 (6)	−0.013 (5)
N4	0.084 (8)	0.076 (7)	0.045 (6)	0.016 (6)	0.037 (6)	0.011 (5)
C31	0.050 (6)	0.047 (6)	0.050 (7)	−0.007 (5)	0.031 (6)	−0.014 (5)
C32	0.101 (11)	0.059 (7)	0.053 (8)	0.002 (8)	0.041 (8)	−0.002 (6)
C41	0.058 (7)	0.049 (6)	0.042 (6)	0.011 (5)	0.038 (6)	0.007 (5)
C42	0.128 (10)	0.095 (9)	0.092 (9)	0.024 (7)	0.065 (7)	0.008 (7)

Geometric parameters (Å, º)

I1—Zn1	2.525 (2)	I3—Zn2	2.5565 (17)
I2—Zn1	2.5523 (17)	I4—Zn2	2.5206 (17)
Zn1—O1	1.966 (7)	Zn2—O4	1.976 (7)
Zn1—O2	1.990 (7)	Zn2—O3	1.977 (7)
O1—C11	1.240 (13)	O3—C31	1.223 (13)
O2—C21	1.250 (12)	O4—C41	1.239 (12)
N1—C11	1.292 (14)	N3—C31	1.251 (14)
N1—H1A	0.86	N3—H3A	0.86
N1—H1B	0.86	N3—H3B	0.86
N2—C21	1.281 (14)	N4—C41	1.346 (14)
N2—H2A	0.86	N4—H4A	0.86
N2—H2B	0.86	N4—H4B	0.86
C11—C12	1.452 (15)	C31—C32	1.498 (17)
C12—H12A	0.96	C32—H32A	0.96
C12—H12B	0.96	C32—H32B	0.96
C12—H12C	0.96	C32—H32C	0.96
C21—C22	1.437 (17)	C41—C42	1.402 (19)
C22—H22A	0.96	C42—H42A	0.96
C22—H22B	0.96	C42—H42B	0.96
C22—H22C	0.96	C42—H42C	0.96
O1—Zn1—O2	100.4 (3)	O4—Zn2—O3	98.4 (3)
O1—Zn1—I1	103.7 (2)	O4—Zn2—I4	113.2 (3)
O2—Zn1—I1	120.2 (2)	O3—Zn2—I4	114.8 (3)
O1—Zn1—I2	107.4 (3)	O4—Zn2—I3	103.3 (3)
O2—Zn1—I2	104.9 (2)	O3—Zn2—I3	109.2 (3)
I1—Zn1—I2	118.05 (7)	I4—Zn2—I3	116.05 (6)
C11—O1—Zn1	134.7 (7)	C31—O3—Zn2	134.5 (8)
C21—O2—Zn1	132.5 (7)	C41—O4—Zn2	134.7 (7)
C11—N1—H1A	120	C31—N3—H3A	120
C11—N1—H1B	120	C31—N3—H3B	120
H1A—N1—H1B	120	H3A—N3—H3B	120
C21—N2—H2A	120	C41—N4—H4A	120
C21—N2—H2B	120	C41—N4—H4B	120
H2A—N2—H2B	120	H4A—N4—H4B	120
O1—C11—N1	121.1 (10)	O3—C31—N3	121.2 (12)
O1—C11—C12	119.6 (11)	O3—C31—C32	119.7 (11)
N1—C11—C12	119.3 (11)	N3—C31—C32	119.1 (11)
C11—C12—H12A	109.5	C31—C32—H32A	109.5
C11—C12—H12B	109.5	C31—C32—H32B	109.5
H12A—C12—H12B	109.5	H32A—C32—H32B	109.5
C11—C12—H12C	109.5	C31—C32—H32C	109.5
H12A—C12—H12C	109.5	H32A—C32—H32C	109.5
H12B—C12—H12C	109.5	H32B—C32—H32C	109.5
O2—C21—N2	119.5 (10)	O4—C41—N4	118.2 (10)
O2—C21—C22	122.9 (11)	O4—C41—C42	123.0 (12)
N2—C21—C22	117.6 (10)	N4—C41—C42	118.8 (12)
C21—C22—H22A	109.5	C41—C42—H42A	109.5
C21—C22—H22B	109.5	C41—C42—H42B	109.5
H22A—C22—H22B	109.5	H42A—C42—H42B	109.5
C21—C22—H22C	109.5	C41—C42—H42C	109.5
H22A—C22—H22C	109.5	H42A—C42—H42C	109.5
H22B—C22—H22C	109.5	H42B—C42—H42C	109.5

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1A···O2	0.86	2.22	2.995 (12)	149
N4—H4B···O1^i	0.86	2.51	3.281 (13)	150

Symmetry code: (i) x−1/2, −y+1/2, z−1/2.