catena-Poly[imidazolium [[diaqua­dichloro­manganese(II)]-μ-chloro]]

The structure of the title compound, {(C₃H₅N₂)[MnCl₃(H₂O)₂]}_n, is composed of discrete imidazolium cations and an [MnCl₃(H₂O)₂]_n infinite-chain anion. The structure is stabilized by N—H...Cl and O—H...Cl hydrogen bonds, forming a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.019
• wR factor = 0.046
• Data-to-parameter ratio = 24.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.30
           From the CIF: _reflns_number_total               2471
           Count of symmetry unique reflns         1316
           Completeness (_total/calc)            187.77%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1155
           Fraction of Friedel pairs measured     0.878
           Are heavy atom types Z>Si present        yes

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: SHELXTL.

catena-Poly[imidazolium [[diaquadichloromanganese(II)]-µ-chloro]]

Crystal data

(C3H5N2)[MnCl3(H2O)2]	F(000) = 532
Mr = 266.41	Dx = 1.786 Mg m^−3
Orthorhombic, Pca21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 12930 reflections
a = 11.623 (6) Å	θ = 2.8–28.3°
b = 9.354 (5) Å	µ = 2.10 mm^−1
c = 9.114 (5) Å	T = 293 K
V = 990.9 (9) Å^3	Block, pink
Z = 4	0.52 × 0.31 × 0.29 mm

Data collection

Bruker APEX CCD diffractometer	2471 independent reflections
Radiation source: fine-focus sealed tube	2301 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
Detector resolution: 10 pixels mm^-1	θmax = 28.3°, θmin = 2.8°
ω scans	h = −15→15
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	k = −12→12
Tmin = 0.46, Tmax = 0.54	l = −12→12
12930 measured reflections

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.019	w = 1/[σ^2(Fo^2) + (0.0206P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.046	(Δ/σ)max = 0.001
S = 1.01	Δρmax = 0.18 e Å^−3
2471 reflections	Δρmin = −0.26 e Å^−3
101 parameters	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.0316 (9)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983)
Secondary atom site location: difference Fourier map	Absolute structure parameter: 0.11 (2)

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
Mn1	1.00132 (3)	0.52085 (2)	0.81899 (9)	0.02488 (7)
Cl1	1.14308 (4)	0.70861 (5)	0.90514 (4)	0.03001 (13)
Cl2	0.86208 (4)	0.70588 (6)	0.73388 (5)	0.03206 (14)
Cl3	0.90114 (3)	0.49452 (6)	1.06851 (13)	0.02782 (9)
O1	1.12376 (11)	0.35548 (15)	0.8922 (2)	0.0323 (4)
H1W	1.1818	0.3429	0.8384	0.039*
H2W	1.1423	0.3577	0.9810	0.039*
O2	0.88559 (11)	0.34706 (16)	0.7476 (2)	0.0362 (4)
H3W	0.8803	0.3418	0.6576	0.043*
H4W	0.8189	0.3588	0.7820	0.043*
N1	0.04597 (18)	1.05711 (19)	0.4860 (3)	0.0635 (6)
H1	0.0032	1.1175	0.4404	0.076*
N2	0.11330 (18)	0.86404 (19)	0.5643 (4)	0.0565 (6)
H2	0.1232	0.7742	0.5797	0.068*
C3	0.0350 (2)	0.9175 (2)	0.4813 (3)	0.0551 (6)
H3	−0.0194	0.8666	0.4277	0.066*
C4	0.1351 (2)	1.0902 (3)	0.5739 (4)	0.0605 (8)
H4	0.1620	1.1814	0.5958	0.073*
C5	0.1770 (2)	0.9677 (3)	0.6232 (4)	0.0647 (7)
H5	0.2389	0.9562	0.6866	0.078*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.02490 (11)	0.02828 (12)	0.02147 (11)	−0.00061 (14)	−0.00049 (7)	−0.0010 (3)
Cl1	0.0266 (2)	0.0337 (3)	0.0297 (3)	−0.00320 (19)	−0.0016 (2)	−0.0016 (3)
Cl2	0.0268 (2)	0.0410 (3)	0.0284 (3)	0.0057 (2)	−0.0011 (2)	0.0016 (3)
Cl3	0.02809 (17)	0.03633 (18)	0.01904 (14)	0.0005 (3)	−0.0001 (3)	−0.00029 (14)
O1	0.0309 (7)	0.0418 (8)	0.0241 (9)	0.0068 (6)	0.0026 (7)	0.0037 (8)
O2	0.0358 (8)	0.0457 (8)	0.0271 (10)	−0.0117 (7)	0.0063 (8)	−0.0058 (9)
N1	0.0752 (14)	0.0359 (9)	0.0793 (15)	0.0040 (10)	−0.0252 (13)	0.0165 (11)
N2	0.0659 (13)	0.0298 (9)	0.0737 (15)	0.0071 (9)	−0.0003 (12)	0.0134 (11)
C3	0.0612 (14)	0.0398 (12)	0.0643 (14)	−0.0125 (10)	−0.0101 (13)	0.0031 (12)
C4	0.0716 (17)	0.0419 (13)	0.0680 (19)	−0.0176 (11)	−0.0156 (15)	0.0036 (16)
C5	0.0557 (14)	0.0643 (15)	0.0742 (19)	−0.0057 (13)	−0.0225 (14)	0.0159 (14)

Geometric parameters (Å, º)

Mn1—O1	2.2055 (16)	N1—C3	1.313 (3)
Mn1—O2	2.2080 (17)	N1—C4	1.345 (4)
Mn1—Cl2	2.4932 (11)	N1—H1	0.8600
Mn1—Cl1	2.5331 (10)	N2—C3	1.284 (3)
Mn1—Cl3^i	2.5530 (15)	N2—C5	1.333 (3)
Mn1—Cl3	2.5668 (15)	N2—H2	0.8601
O1—H1W	0.8424	C3—H3	0.9300
O1—H2W	0.8375	C4—C5	1.324 (4)
O2—H3W	0.8236	C4—H4	0.9300
O2—H4W	0.8427	C5—H5	0.9300
O1—Mn1—O2	88.05 (6)	Mn1—O2—H3W	112.5
O1—Mn1—Cl2	179.33 (6)	Mn1—O2—H4W	110.8
O2—Mn1—Cl2	91.38 (6)	H3W—O2—H4W	108.0
O1—Mn1—Cl1	88.44 (6)	C3—N1—C4	108.8 (2)
O2—Mn1—Cl1	176.48 (5)	C3—N1—H1	125.6
Cl2—Mn1—Cl1	92.14 (4)	C4—N1—H1	125.6
O1—Mn1—Cl3^i	86.83 (6)	C3—N2—C5	110.3 (2)
O2—Mn1—Cl3^i	88.03 (6)	C3—N2—H2	124.8
Cl2—Mn1—Cl3^i	92.82 (4)	C5—N2—H2	124.8
Cl1—Mn1—Cl3^i	91.57 (3)	N2—C3—N1	107.4 (2)
O1—Mn1—Cl3	87.55 (6)	N2—C3—H3	126.3
O2—Mn1—Cl3	85.07 (6)	N1—C3—H3	126.3
Cl2—Mn1—Cl3	92.74 (4)	C5—C4—N1	106.6 (2)
Cl1—Mn1—Cl3	94.99 (4)	C5—C4—H4	126.7
Cl3^i—Mn1—Cl3	171.238 (11)	N1—C4—H4	126.7
Mn1^ii—Cl3—Mn1	126.60 (4)	C4—C5—N2	106.8 (3)
Mn1—O1—H1W	116.0	C4—C5—H5	126.6
Mn1—O1—H2W	116.2	N2—C5—H5	126.6
H1W—O1—H2W	111.2

Symmetry codes: (i) −x+2, −y+1, z−1/2; (ii) −x+2, −y+1, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···Cl2^iii	0.84	2.35	3.176 (2)	168
O1—H2W···Cl2^ii	0.84	2.38	3.170 (3)	158
O2—H3W···Cl1^i	0.82	2.36	3.182 (3)	172
O2—H4W···Cl1^iv	0.84	2.42	3.206 (2)	156
N1—H1···Cl1^v	0.86	2.37	3.190 (2)	158
N2—H2···Cl3^vi	0.86	2.53	3.358 (3)	162

Symmetry codes: (i) −x+2, −y+1, z−1/2; (ii) −x+2, −y+1, z+1/2; (iii) x+1/2, −y+1, z; (iv) x−1/2, −y+1, z; (v) −x+1, −y+2, z−1/2; (vi) −x+1, −y+1, z−1/2.