

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314621000833/tk4066sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2414314621000833/tk4066Isup2.hkl |
CCDC reference: 2058386
Key indicators
- Single-crystal X-ray study
- T = 223 K
- Mean
(C-C) = 0.003 Å
- R factor = 0.013
- wR factor = 0.034
- Data-to-parameter ratio = 12.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 38 Report PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 23 Note
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT019_ALERT_1_G _diffrn_measured_fraction_theta_full/*_max < 1.0 0.997 Report PLAT128_ALERT_4_G Alternate Setting for Input Space Group C2/c I2/a Note PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 4 Note PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Br1 --Mn1_b . 16.5 s.u. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.27 Ratio PLAT794_ALERT_5_G Tentative Bond Valency for Mn1 (II) . 2.17 Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 2 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 1 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 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT2014/7 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL2014/7 (Sheldrick, 2015b).
[MnBr2(C10H8N2)] | F(000) = 708 |
Mr = 370.94 | Dx = 2.201 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 17.3039 (9) Å | Cell parameters from 9930 reflections |
b = 9.5255 (5) Å | θ = 3.6–26.0° |
c = 7.1852 (3) Å | µ = 8.28 mm−1 |
β = 109.0347 (15)° | T = 223 K |
V = 1119.57 (10) Å3 | Block, pale yellow |
Z = 4 | 0.29 × 0.14 × 0.05 mm |
PHOTON 100 CMOS detector diffractometer | 1037 reflections with I > 2σ(I) |
Radiation source: sealed tube | Rint = 0.038 |
φ and ω scans | θmax = 26.0°, θmin = 3.6° |
Absorption correction: multi-scan (SADABS; Bruker, 2016) | h = −21→21 |
Tmin = 0.373, Tmax = 0.745 | k = −11→11 |
14090 measured reflections | l = −8→8 |
1068 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.013 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.034 | All H-atom parameters refined |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0095P)2 + 1.0722P] where P = (Fo2 + 2Fc2)/3 |
1068 reflections | (Δ/σ)max < 0.001 |
85 parameters | Δρmax = 0.23 e Å−3 |
0 restraints | Δρmin = −0.22 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. All H atoms were located from Fourier difference maps and refined isotropically; C—H = 0.93 (2)–0.97 (2) Å. |
x | y | z | Uiso*/Ueq | ||
Mn1 | 0.0000 | 0.08813 (3) | 0.2500 | 0.02456 (9) | |
Br1 | −0.09377 (2) | −0.09461 (2) | 0.00183 (2) | 0.02780 (8) | |
N1 | 0.07232 (8) | 0.27734 (14) | 0.39308 (19) | 0.0259 (3) | |
C1 | 0.14754 (10) | 0.2716 (2) | 0.5270 (3) | 0.0339 (4) | |
C2 | 0.19474 (12) | 0.3903 (2) | 0.5944 (3) | 0.0411 (4) | |
C3 | 0.16249 (12) | 0.5191 (2) | 0.5240 (3) | 0.0416 (4) | |
C4 | 0.08538 (12) | 0.52703 (19) | 0.3900 (3) | 0.0354 (4) | |
C5 | 0.04134 (10) | 0.40425 (15) | 0.3247 (2) | 0.0251 (3) | |
H1 | 0.1647 (13) | 0.178 (3) | 0.573 (3) | 0.046 (6)* | |
H2 | 0.2483 (15) | 0.379 (2) | 0.692 (3) | 0.043 (6)* | |
H3 | 0.1942 (17) | 0.599 (2) | 0.561 (4) | 0.053 (7)* | |
H4 | 0.0607 (15) | 0.612 (2) | 0.333 (4) | 0.049 (6)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.02373 (17) | 0.02100 (17) | 0.02314 (17) | 0.000 | −0.00031 (13) | 0.000 |
Br1 | 0.02714 (10) | 0.02824 (11) | 0.02510 (10) | −0.00752 (6) | 0.00451 (7) | −0.00407 (5) |
N1 | 0.0229 (6) | 0.0269 (7) | 0.0271 (6) | −0.0011 (5) | 0.0070 (5) | −0.0057 (5) |
C1 | 0.0246 (8) | 0.0390 (10) | 0.0346 (9) | 0.0008 (7) | 0.0047 (7) | −0.0101 (7) |
C2 | 0.0284 (9) | 0.0578 (12) | 0.0360 (10) | −0.0106 (8) | 0.0091 (8) | −0.0203 (8) |
C3 | 0.0470 (10) | 0.0427 (11) | 0.0395 (10) | −0.0210 (9) | 0.0203 (8) | −0.0179 (8) |
C4 | 0.0487 (10) | 0.0276 (9) | 0.0365 (9) | −0.0090 (8) | 0.0227 (8) | −0.0072 (7) |
C5 | 0.0299 (8) | 0.0251 (8) | 0.0262 (8) | −0.0030 (6) | 0.0173 (7) | −0.0040 (6) |
Mn1—N1i | 2.2433 (13) | C1—C2 | 1.386 (3) |
Mn1—N1 | 2.2433 (13) | C1—H1 | 0.97 (2) |
Mn1—Br1i | 2.6373 (3) | C2—C3 | 1.375 (3) |
Mn1—Br1 | 2.6373 (3) | C2—H2 | 0.97 (2) |
Mn1—Br1ii | 2.7975 (2) | C3—C4 | 1.369 (3) |
Mn1—Br1iii | 2.7975 (2) | C3—H3 | 0.93 (2) |
Br1—Mn1ii | 2.7975 (2) | C4—C5 | 1.391 (2) |
N1—C1 | 1.344 (2) | C4—H4 | 0.95 (2) |
N1—C5 | 1.348 (2) | C5—C5i | 1.482 (3) |
N1i—Mn1—N1 | 73.08 (7) | C1—N1—Mn1 | 124.10 (11) |
N1i—Mn1—Br1i | 165.56 (4) | C5—N1—Mn1 | 117.21 (10) |
N1—Mn1—Br1i | 95.29 (3) | N1—C1—C2 | 122.67 (18) |
N1i—Mn1—Br1 | 95.29 (3) | N1—C1—H1 | 113.6 (13) |
N1—Mn1—Br1 | 165.56 (4) | C2—C1—H1 | 123.7 (13) |
Br1i—Mn1—Br1 | 97.395 (13) | C3—C2—C1 | 118.50 (18) |
N1i—Mn1—Br1ii | 92.32 (3) | C3—C2—H2 | 122.7 (13) |
N1—Mn1—Br1ii | 85.65 (3) | C1—C2—H2 | 118.8 (13) |
Br1i—Mn1—Br1ii | 95.344 (7) | C4—C3—C2 | 119.58 (17) |
Br1—Mn1—Br1ii | 86.331 (6) | C4—C3—H3 | 120.3 (16) |
N1i—Mn1—Br1iii | 85.65 (3) | C2—C3—H3 | 120.0 (16) |
N1—Mn1—Br1iii | 92.31 (3) | C3—C4—C5 | 119.46 (18) |
Br1i—Mn1—Br1iii | 86.331 (6) | C3—C4—H4 | 123.3 (15) |
Br1—Mn1—Br1iii | 95.344 (7) | C5—C4—H4 | 117.1 (15) |
Br1ii—Mn1—Br1iii | 177.470 (13) | N1—C5—C4 | 121.44 (16) |
Mn1—Br1—Mn1ii | 93.669 (6) | N1—C5—C5i | 116.04 (9) |
C1—N1—C5 | 118.32 (14) | C4—C5—C5i | 122.51 (11) |
C5—N1—C1—C2 | −1.2 (2) | Mn1—N1—C5—C4 | −173.49 (11) |
Mn1—N1—C1—C2 | 171.71 (13) | C1—N1—C5—C5i | 179.20 (16) |
N1—C1—C2—C3 | 1.3 (3) | Mn1—N1—C5—C5i | 5.8 (2) |
C1—C2—C3—C4 | −0.1 (3) | C3—C4—C5—N1 | 1.2 (2) |
C2—C3—C4—C5 | −1.1 (3) | C3—C4—C5—C5i | −178.03 (18) |
C1—N1—C5—C4 | −0.1 (2) |
Symmetry codes: (i) −x, y, −z+1/2; (ii) −x, −y, −z; (iii) x, −y, z+1/2. |