cis-Di­bromo­bis(4,4'-di­methyl-2,2'-bi­pyridine)­manganese(II)

The title compound, [MnBr₂(C₁₂H₁₂N₂)₂], has a twofold axis, and the Mn^II atom is coordinated by four N atoms from two 4,4'-di­methyl-2,2'-bi­pyridine (dmbpy) ligands and two bromide anions, forming a distorted octahedral environment. The Mn-N and Mn-Br bond distances are 2.261 (2)-2.297 (3) and 2.6193 (5) Å, respectively. The dihedral angle between the pyridine rings of each dmbpy ligand is 16.09 (9)°.

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.062
• wR factor = 0.116
• Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.293     0.458
            Tmin' and Tmax expected:      0.446     0.458
            RR' =      0.657
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.62
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.67 Ratio

Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C2     -   H2     ...       0.82 Ang.
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C8     -   H8     ...       0.81 Ang.
PLAT733_ALERT_1_C Torsion Calc    -49.9(5), Rep    -49.9(2) ......       2.50 su-Rat
              N1  -MN1 -N1  -C5     1.555   1.555   4.555   4.555

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

   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2000); program(s) used to solve structure: SIR92 (Altomare et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I)

Crystal data

[MnBr2(C12H12N2)2]	Dx = 1.612 Mg m^−3
Mr = 583.23	Mo Kα radiation, λ = 0.7107 Å
Orthorhombic, Pbcn	Cell parameters from 29251 reflections
a = 15.2773 (9) Å	θ = 2.4–30.4°
b = 10.2049 (5) Å	µ = 3.90 mm^−1
c = 15.4099 (7) Å	T = 200 K
V = 2402.5 (2) Å^3	Prism, yellow
Z = 4	0.20 × 0.20 × 0.20 mm
F(000) = 1164

Data collection

Rigaku R-AXIS RAPID Imaging Plate diffractometer	2542 reflections with I > 2σ(I)
Detector resolution: 10.00 pixels mm^-1	Rint = 0.095
ω scans	θmax = 30.4°, θmin = 2.4°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −21→21
Tmin = 0.293, Tmax = 0.458	k = −14→14
26269 measured reflections	l = −21→18
3606 independent reflections

Refinement

Refinement on F^2	Only H-atom displacement parameters refined
R[F^2 > 2σ(F^2)] = 0.062	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.116	(Δ/σ)max = 0.003
S = 1.34	Δρmax = 0.46 e Å^−3
3606 reflections	Δρmin = −0.49 e Å^−3
153 parameters

Special details

Refinement. Refinement using reflections with F² > -10.0 σ(F²). The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

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

	x	y	z	Uiso*/Ueq
Br1	0.06226 (2)	0.26424 (4)	0.36516 (2)	0.0517 (1)
Mn1	0.0000	0.10007 (6)	0.2500	0.0356 (2)
N1	−0.1333 (2)	0.0651 (2)	0.3094 (2)	0.0344 (5)
N2	−0.0670 (2)	−0.0666 (3)	0.1750 (2)	0.0364 (6)
C1	−0.1677 (2)	0.1435 (3)	0.3697 (2)	0.0423 (7)
C2	−0.2548 (2)	0.1441 (3)	0.3898 (2)	0.0437 (7)
C3	−0.3111 (2)	0.0605 (3)	0.3477 (2)	0.0368 (7)
C4	−0.2754 (2)	−0.0227 (3)	0.2866 (2)	0.0354 (6)
C5	−0.1869 (2)	−0.0181 (3)	0.2690 (2)	0.0306 (6)
C6	−0.4074 (2)	0.0629 (4)	0.3645 (3)	0.061 (1)
C7	−0.0315 (2)	−0.1340 (4)	0.1100 (2)	0.0451 (8)
C8	−0.0722 (2)	−0.2386 (3)	0.0715 (2)	0.0441 (8)
C9	−0.1518 (2)	−0.2801 (3)	0.1008 (2)	0.0400 (7)
C10	−0.1899 (2)	−0.2080 (3)	0.1665 (2)	0.0361 (7)
C11	−0.1468 (2)	−0.1019 (3)	0.2012 (2)	0.0312 (6)
C12	−0.1970 (3)	−0.3976 (3)	0.0633 (2)	0.0554 (10)
H1	−0.1254	0.2001	0.4001	0.0544 (1)*
H2	−0.2738	0.1872	0.4302	0.0503 (1)*
H3	−0.3115	−0.0782	0.2568	0.02933 (10)*
H4	−0.4180	0.0940	0.4223	0.1257 (3)*
H5	−0.4306	−0.0242	0.3586	0.1371 (3)*
H6	−0.4353	0.1199	0.3235	0.0876 (2)*
H7	0.0218	−0.1153	0.0931	0.0492 (1)*
H8	−0.0441	−0.2753	0.0345	0.0483 (1)*
H9	−0.1716	−0.4758	0.0872	0.0651 (1)*
H10	−0.1900	−0.3978	0.0014	0.0840 (2)*
H11	−0.2581	−0.3944	0.0774	0.0728 (2)*
H12	−0.2413	−0.2305	0.1861	0.0359 (1)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.0362 (2)	0.0591 (3)	0.0599 (3)	−0.0095 (1)	0.0080 (1)	−0.0158 (2)
Mn1	0.0226 (3)	0.0451 (4)	0.0391 (3)	0.0000	0.0044 (3)	0.0000
N1	0.030 (1)	0.040 (1)	0.033 (1)	−0.004 (1)	0.0037 (10)	−0.003 (1)
N2	0.028 (1)	0.045 (1)	0.036 (1)	0.004 (1)	0.0020 (10)	−0.004 (1)
C1	0.035 (2)	0.050 (2)	0.042 (2)	−0.006 (1)	0.004 (1)	−0.011 (2)
C2	0.042 (2)	0.045 (2)	0.044 (2)	0.000 (1)	0.011 (1)	−0.013 (2)
C3	0.028 (1)	0.036 (2)	0.046 (2)	0.002 (1)	0.008 (1)	0.002 (1)
C4	0.027 (1)	0.035 (1)	0.044 (2)	−0.001 (1)	−0.001 (1)	−0.001 (1)
C5	0.026 (1)	0.036 (1)	0.030 (1)	0.000 (1)	0.000 (1)	0.003 (1)
C6	0.030 (2)	0.065 (3)	0.086 (3)	0.006 (2)	0.015 (2)	−0.014 (2)
C7	0.032 (1)	0.065 (2)	0.038 (2)	0.009 (2)	0.006 (1)	−0.004 (2)
C8	0.045 (2)	0.053 (2)	0.034 (2)	0.021 (2)	−0.002 (1)	−0.012 (2)
C9	0.048 (2)	0.037 (2)	0.034 (2)	0.008 (1)	−0.006 (1)	0.000 (1)
C10	0.037 (2)	0.037 (2)	0.034 (2)	0.004 (1)	−0.001 (1)	−0.001 (1)
C11	0.029 (1)	0.033 (1)	0.032 (1)	0.006 (1)	0.000 (1)	0.003 (1)
C12	0.081 (3)	0.039 (2)	0.047 (2)	0.004 (2)	−0.006 (2)	−0.011 (2)

Geometric parameters (Å, º)

Br1—Mn1	2.6193 (5)	C4—H3	0.915
Mn1—N1	2.261 (2)	C5—C11	1.483 (4)
Mn1—N1^i	2.261 (2)	C6—H4	0.960
Mn1—N2	2.297 (3)	C6—H5	0.961
Mn1—N2^i	2.297 (3)	C6—H6	0.959
N1—C1	1.334 (4)	C7—C8	1.370 (5)
N1—C5	1.334 (4)	C7—H7	0.875
N2—C7	1.331 (4)	C8—C9	1.365 (5)
N2—C11	1.334 (4)	C8—H8	0.806
C1—C2	1.367 (4)	C9—C10	1.381 (4)
C1—H1	0.986	C9—C12	1.499 (5)
C2—C3	1.374 (4)	C10—C11	1.376 (4)
C2—H2	0.814	C10—H12	0.872
C3—C4	1.380 (4)	C12—H9	0.961
C3—C6	1.494 (5)	C12—H10	0.959
C4—C5	1.379 (4)	C12—H11	0.960
Br1···Mn1	2.6193 (5)	C6···C8^iii	3.378 (5)
C1···C8^ii	3.571 (4)
Br1—Mn1—Br1^i	100.47 (3)	C5—C4—H3	120.9
Br1—Mn1—N1	98.86 (6)	N1—C5—C4	122.1 (3)
Br1—Mn1—N1^i	92.75 (6)	N1—C5—C11	116.2 (2)
Br1—Mn1—N2	167.51 (6)	C4—C5—C11	121.7 (2)
Br1—Mn1—N2^i	88.33 (6)	C3—C6—H4	109.4
Br1^i—Mn1—N1	92.75 (6)	C3—C6—H5	109.4
Br1^i—Mn1—N1^i	98.86 (6)	C3—C6—H6	109.5
Br1^i—Mn1—N2	88.33 (6)	H4—C6—H5	109.4
Br1^i—Mn1—N2^i	167.51 (6)	H4—C6—H6	109.6
N1—Mn1—N1^i	161.8 (1)	H5—C6—H6	109.5
N1—Mn1—N2	71.66 (8)	N2—C7—C8	122.9 (3)
N1—Mn1—N2^i	94.64 (9)	N2—C7—H7	119.3
N1^i—Mn1—N2	94.64 (9)	C8—C7—H7	117.6
N1^i—Mn1—N2^i	71.66 (8)	C7—C8—C9	120.2 (3)
N2—Mn1—N2^i	84.5 (1)	C7—C8—H8	115.3
Mn1—N1—C1	122.8 (2)	C9—C8—H8	124.3
Mn1—N1—C5	117.7 (2)	C8—C9—C10	116.9 (3)
C1—N1—C5	117.7 (2)	C8—C9—C12	122.1 (3)
Mn1—N2—C7	125.5 (2)	C10—C9—C12	121.0 (3)
Mn1—N2—C11	117.1 (2)	C9—C10—C11	120.2 (3)
C7—N2—C11	117.4 (3)	C9—C10—H12	119.6
N1—C1—C2	123.0 (3)	C11—C10—H12	120.3
N1—C1—H1	115.1	N2—C11—C5	115.8 (2)
C2—C1—H1	121.8	N2—C11—C10	122.2 (3)
C1—C2—C3	119.9 (3)	C5—C11—C10	121.9 (2)
C1—C2—H2	121.5	C9—C12—H9	109.4
C3—C2—H2	118.2	C9—C12—H10	109.5
C2—C3—C4	117.2 (3)	C9—C12—H11	109.5
C2—C3—C6	121.6 (3)	H9—C12—H10	109.5
C4—C3—C6	121.1 (3)	H9—C12—H11	109.4
C3—C4—C5	120.1 (3)	H10—C12—H11	109.6
C3—C4—H3	119.0
Br1—Mn1—N1—C1	16.5 (2)	N1—C5—C11—C10	167.4 (3)
Br1—Mn1—N1—C5	−179.0 (2)	N2—Mn1—N1—C1	−171.8 (2)
Br1—Mn1—N1^i—C1^i	−84.5 (2)	N2—Mn1—N1—C5	−7.3 (2)
Br1—Mn1—N1^i—C5^i	80.0 (2)	N2—Mn1—N1^i—C1^i	105.6 (2)
Br1—Mn1—N2—C7	−135.9 (3)	N2—Mn1—N1^i—C5^i	−89.9 (2)
Br1—Mn1—N2—C11	41.3 (4)	N2—Mn1—N2^i—C7^i	−80.8 (2)
Br1—Mn1—N2^i—C7^i	89.0 (3)	N2—Mn1—N2^i—C11^i	96.4 (2)
Br1—Mn1—N2^i—C11^i	−93.8 (2)	N2—C7—C8—C9	−1.5 (5)
Mn1—N1—C1—C2	162.8 (2)	N2—C11—C5—C4	163.7 (3)
Mn1—N1—C5—C4	−163.9 (2)	N2—C11—C10—C9	−1.7 (5)
Mn1—N1—C5—C11	13.6 (3)	C1—N1—C5—C4	1.4 (4)
Mn1—N1^i—C1^i—C2^i	162.8 (2)	C1—N1—C5—C11	178.8 (3)
Mn1—N1^i—C5^i—C4^i	−163.9 (2)	C1—C2—C3—C4	0.8 (5)
Mn1—N1^i—C5^i—C11^i	13.6 (3)	C1—C2—C3—C6	−176.8 (3)
Mn1—N2—C7—C8	175.3 (2)	C2—C1—N1—C5	−1.7 (5)
Mn1—N2—C11—C5	7.2 (3)	C2—C3—C4—C5	−1.1 (4)
Mn1—N2—C11—C10	−173.9 (2)	C3—C4—C5—C11	−177.3 (3)
Mn1—N2^i—C7^i—C8^i	175.3 (2)	C4—C5—C11—C10	−15.2 (4)
Mn1—N2^i—C11^i—C5^i	7.2 (3)	C5—C4—C3—C6	176.5 (3)
Mn1—N2^i—C11^i—C10^i	−173.9 (2)	C5—C11—N2—C7	−175.4 (3)
N1—Mn1—N1^i—C1^i	145.6 (2)	C5—C11—C10—C9	177.1 (3)
N1—Mn1—N1^i—C5^i	−49.9 (2)	C7—N2—C11—C10	3.5 (4)
N1—Mn1—N2—C7	−177.6 (3)	C7—C8—C9—C10	3.2 (5)
N1—Mn1—N2—C11	−0.4 (2)	C7—C8—C9—C12	−177.3 (3)
N1—Mn1—N2^i—C7^i	−9.8 (3)	C8—C7—N2—C11	−1.9 (5)
N1—Mn1—N2^i—C11^i	167.4 (2)	C8—C9—C10—C11	−1.7 (5)
N1—C1—C2—C3	0.6 (5)	C11—C10—C9—C12	178.8 (3)
N1—C5—C4—C3	0.0 (4)	C11—C10—C9—C12	178.8 (3)
N1—C5—C11—N2	−13.7 (4)

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