Di-μ-chloro-bis­[bis­(ethane-1,2-di­amine-κ²N,N′)­manganese(II)] dichloride

The dinuclear cation of the title compound, [Mn₂Cl₂(C₂H₈N₂)₄]Cl₂, has the Cl atoms bridging the ethane-1,2-di­amine-chelated Mn atoms across a centre of inversion. The cations are linked to the chloride anions by hydrogen bonds, forming a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.032
• wR factor = 0.086
• Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.88
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2N1   ...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3N2   ...          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H2N1    1.555   1.555

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

   3 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
   2 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, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Diµ-chloro-bis[bis(ethane-1,2-diamine-κ²N,N')manganese(II)] dichloride

Crystal data

[Mn2Cl2(C2H8N2)4]Cl2	F(000) = 508
Mr = 492.10	Dx = 1.561 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2596 reflections
a = 6.4058 (6) Å	θ = 2.3–28.0°
b = 11.284 (1) Å	µ = 1.72 mm^−1
c = 14.510 (1) Å	T = 293 K
β = 93.686 (2)°	Block, pale yellow
V = 1046.7 (2) Å^3	0.20 × 0.18 × 0.13 mm
Z = 2

Data collection

Bruker APEX area-detector diffractometer	1793 independent reflections
Radiation source: fine-focus sealed tube	1605 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 25.0°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −5→7
Tmin = 0.638, Tmax = 0.807	k = −13→13
5195 measured reflections	l = −16→17

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.086	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0507P)^2 + 0.3082P] where P = (Fo^2 + 2Fc^2)/3
1793 reflections	(Δ/σ)max = 0.001
132 parameters	Δρmax = 0.71 e Å^−3
8 restraints	Δρmin = −0.37 e Å^−3

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

	x	y	z	Uiso*/Ueq
Mn1	0.34639 (6)	0.37683 (3)	0.43790 (2)	0.0304 (2)
Cl1	0.69900 (9)	0.39763 (5)	0.52482 (5)	0.0391 (2)
Cl2	0.3298 (1)	0.35977 (6)	0.79601 (5)	0.0501 (2)
N1	0.1967 (4)	0.3068 (2)	0.5631 (2)	0.0411 (5)
N2	0.3570 (4)	0.1756 (2)	0.4168 (2)	0.0449 (6)
N3	0.0487 (3)	0.3969 (2)	0.3492 (2)	0.0359 (5)
N4	0.4693 (3)	0.3924 (2)	0.2960 (2)	0.0373 (5)
C1	0.1638 (6)	0.1782 (3)	0.5530 (2)	0.069 (1)
C2	0.3280 (7)	0.1206 (3)	0.5057 (3)	0.069 (1)
C3	0.1052 (4)	0.4464 (3)	0.2606 (2)	0.048 (1)
C4	0.2904 (5)	0.3803 (2)	0.2277 (2)	0.047 (1)
H1n1	0.263 (4)	0.321 (3)	0.615 (1)	0.06 (1)*
H1n2	0.073 (2)	0.334 (3)	0.565 (2)	0.07 (1)*
H2n1	0.260 (4)	0.153 (3)	0.378 (2)	0.06 (1)*
H2n2	0.473 (3)	0.153 (3)	0.397 (2)	0.06 (1)*
H3n1	−0.019 (4)	0.332 (2)	0.339 (2)	0.05 (1)*
H3n2	−0.041 (3)	0.439 (2)	0.376 (2)	0.05 (1)*
H4n1	0.528 (4)	0.459 (1)	0.286 (2)	0.04 (1)*
H4n2	0.561 (4)	0.338 (2)	0.288 (2)	0.06 (1)*
H1a	0.1565	0.1432	0.6137	0.083*
H1b	0.0308	0.1642	0.5189	0.083*
H2a	0.2931	0.0377	0.4965	0.083*
H2b	0.4579	0.1250	0.5439	0.083*
H3a	0.1395	0.5297	0.2680	0.057*
H3b	−0.0123	0.4395	0.2153	0.057*
H4a	0.2554	0.2972	0.2193	0.057*
H4b	0.3270	0.4119	0.1687	0.057*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0279 (2)	0.0354 (2)	0.0278 (2)	−0.0017 (1)	0.0009 (2)	−0.0017 (1)
Cl1	0.0268 (3)	0.0403 (3)	0.0493 (4)	0.0043 (2)	−0.0046 (3)	−0.0094 (3)
Cl2	0.0503 (4)	0.0438 (4)	0.0564 (5)	0.0049 (3)	0.0051 (3)	0.0111 (3)
N1	0.033 (1)	0.056 (1)	0.035 (1)	0.004 (1)	0.006 (1)	0.001 (1)
N2	0.055 (2)	0.039 (1)	0.042 (1)	0.003 (1)	0.010 (1)	−0.002 (1)
N3	0.026 (1)	0.041 (1)	0.041 (1)	0.001 (1)	0.002 (1)	−0.006 (1)
N4	0.031 (1)	0.046 (1)	0.035 (1)	0.001 (1)	0.005 (1)	0.004 (1)
C1	0.082 (3)	0.062 (2)	0.067 (2)	−0.002 (2)	0.032 (2)	0.018 (2)
C2	0.103 (3)	0.045 (2)	0.063 (2)	0.011 (2)	0.025 (2)	0.014 (1)
C3	0.042 (2)	0.058 (2)	0.041 (2)	0.008 (1)	−0.006 (1)	0.007 (1)
C4	0.047 (2)	0.066 (2)	0.029 (1)	0.003 (1)	0.001 (1)	0.000 (1)

Geometric parameters (Å, º)

Mn1—N1	2.251 (2)	N2—H2n1	0.85 (1)
Mn1—N2	2.293 (2)	N2—H2n2	0.85 (1)
Mn1—N3	2.242 (2)	N3—H3n1	0.86 (1)
Mn1—N4	2.259 (2)	N3—H3n2	0.86 (1)
Mn1—Cl1	2.526 (1)	N4—H4n1	0.86 (1)
Mn1—Cl1^i	2.622 (1)	N4—H4n2	0.86 (1)
N1—C1	1.472 (4)	C1—H1a	0.97
N2—C2	1.455 (4)	C1—H1b	0.97
N3—C3	1.468 (4)	C2—H2a	0.97
N4—C4	1.472 (4)	C2—H2b	0.97
C1—C2	1.446 (5)	C3—H3a	0.97
C3—C4	1.505 (4)	C3—H3b	0.97
N1—H1n1	0.86 (1)	C4—H4a	0.97
N1—H1n2	0.85 (1)	C4—H4b	0.97
N1—Mn1—N2	77.17 (9)	Mn1—N2—H2n2	112 (2)
N1—Mn1—N3	96.20 (9)	H2n1—N2—H2n2	108 (3)
N1—Mn1—N4	162.67 (9)	C3—N3—H3n1	109 (2)
N1—Mn1—Cl1	92.49 (7)	Mn1—N3—H3n1	114 (2)
N1—Mn1—Cl1^i	96.65 (6)	C3—N3—H3n2	113 (2)
N2—Mn1—N3	93.14 (9)	Mn1—N3—H3n2	111 (2)
N2—Mn1—N4	86.56 (9)	H3n1—N3—H3n2	102 (3)
N2—Mn1—Cl1	97.20 (7)	C4—N4—H4n1	107 (2)
N2—Mn1—Cl1^i	173.46 (7)	Mn1—N4—H4n1	114 (2)
N3—Mn1—N4	78.59 (8)	C4—N4—H4n2	111 (2)
N3—Mn1—Cl1^i	85.35 (6)	Mn1—N4—H4n2	110 (2)
N3—Mn1—Cl1	167.76 (6)	H4n1—N4—H4n2	107 (3)
N4—Mn1—Cl1	95.46 (6)	C2—C1—H1a	109.1
N4—Mn1—Cl1^i	99.35 (6)	N1—C1—H1a	109.1
Cl1—Mn1—Cl1^i	85.08 (2)	C2—C1—H1b	109.1
Mn1—Cl1—Mn1^i	94.92 (2)	N1—C1—H1b	109.1
C1—N1—Mn1	109.4 (2)	H1a—C1—H1b	107.8
C2—N2—Mn1	107.3 (2)	C1—C2—H2a	109.3
C3—N3—Mn1	107.0 (2)	N2—C2—H2a	109.3
C4—N4—Mn1	107.7 (2)	C1—C2—H2b	109.3
C2—C1—N1	112.7 (3)	N2—C2—H2b	109.3
C1—C2—N2	111.6 (3)	H2a—C2—H2b	108.0
N3—C3—C4	109.5 (2)	N3—C3—H3a	109.8
N4—C4—C3	109.6 (2)	C4—C3—H3a	109.8
C1—N1—H1n1	109 (2)	N3—C3—H3b	109.8
Mn1—N1—H1n1	115 (2)	C4—C3—H3b	109.8
C1—N1—H1n2	103 (2)	H3a—C3—H3b	108.2
Mn1—N1—H1n2	111 (2)	N4—C4—H4a	109.7
H1n1—N1—H1n2	108 (3)	C3—C4—H4a	109.7
C2—N2—H2n1	109 (2)	N4—C4—H4b	109.7
Mn1—N2—H2n1	111 (2)	C3—C4—H4b	109.7
C2—N2—H2n2	110 (2)	H4a—C4—H4b	108.2
N3—Mn1—Cl1—Mn1^i	38.7 (3)	N4—Mn1—N3—C3	−18.3 (2)
N1—Mn1—Cl1—Mn1^i	−96.46 (6)	N2—Mn1—N3—C3	−104.1 (2)
N4—Mn1—Cl1—Mn1^i	98.95 (6)	Cl1—Mn1—N3—C3	43.6 (4)
N2—Mn1—Cl1—Mn1^i	−173.84 (7)	Cl1^i—Mn1—N3—C3	82.3 (2)
Cl1^i—Mn1—Cl1—Mn1^i	0.0	N3—Mn1—N4—C4	−12.1 (2)
N3—Mn1—N1—C1	83.6 (2)	N1—Mn1—N4—C4	61.8 (3)
N4—Mn1—N1—C1	12.3 (4)	N2—Mn1—N4—C4	81.8 (2)
N2—Mn1—N1—C1	−8.2 (2)	Cl1—Mn1—N4—C4	178.8 (2)
Cl1—Mn1—N1—C1	−105.0 (2)	Cl1^i—Mn1—N4—C4	−95.4 (2)
Cl1^i—Mn1—N1—C1	169.6 (2)	Mn1—N1—C1—C2	35.0 (4)
N3—Mn1—N2—C2	−113.7 (2)	N1—C1—C2—N2	−54.4 (4)
N1—Mn1—N2—C2	−18.1 (2)	Mn1—N2—C2—C1	43.3 (4)
N4—Mn1—N2—C2	167.9 (2)	Mn1—N3—C3—C4	46.2 (2)
Cl1—Mn1—N2—C2	72.8 (2)	Mn1—N4—C4—C3	40.6 (2)
N1—Mn1—N3—C3	178.5 (2)	N3—C3—C4—N4	−60.3 (3)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1n2···Cl1^ii	0.85 (1)	2.53 (1)	3.361 (2)	164 (3)
N1—H1n1···Cl2	0.86 (1)	2.67 (2)	3.484 (2)	159 (3)
N3—H3n1···Cl2^iii	0.86 (1)	2.44 (1)	3.288 (2)	172 (3)
N4—H4n1···Cl2^i	0.86 (1)	2.56 (1)	3.388 (2)	162 (2)

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