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The crystal structure of [HgBr2(Pyo)]n (Pyo = pyridazine, C4H4N2) consists of strands of octahedrally coordinated mercuric centers asymmetrically bridged by bromide and connected by the two neighboring N atoms of pyridazine molecules to complete the octahedral coordination of mercury. The Hg atoms lie on inversion centers.
Supporting information
CCDC reference: 242034
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (N-N) = 0.017 Å
- R factor = 0.066
- wR factor = 0.165
- Data-to-parameter ratio = 18.8
checkCIF/PLATON results
No syntax errors found
Alert level A
RINTA01_ALERT_3_A The value of Rint is greater than 0.20
Rint given 0.269
PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.27
Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.60 Sigma
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 1
PLAT751_ALERT_4_C Bond Calc 1.35955, Rep 1.360(19) ...... Senseless su
C1 -C2 1.555 1.555
PLAT751_ALERT_4_C Bond Calc 1.33580, Rep 1.335(19) ...... Senseless su
C2 -C2 1.555 2.556
PLAT752_ALERT_4_C Angle Calc 124.35, Rep 124.4(6) ...... Senseless su
N -C1 -C2 1.555 1.555 1.555
2 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 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
3 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-STEP32 (Stoe & Cie, 2000); data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.
catena-Poly[mercury(II)-di-µ-bromo-µ-pyridazine-
κ2N:
N']
top
Crystal data top
[HgBr2(C4H4N2)] | F(000) = 768 |
Mr = 440.50 | Dx = 3.754 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 3625 reflections |
a = 10.178 (3) Å | θ = 3.0–32.2° |
b = 13.653 (3) Å | µ = 29.92 mm−1 |
c = 7.438 (2) Å | T = 293 K |
β = 131.061 (18)° | Prism, colorless |
V = 779.3 (4) Å3 | 0.3 × 0.2 × 0.2 mm |
Z = 4 | |
Data collection top
Stoe IPDS-I diffractometer | 771 independent reflections |
Radiation source: fine-focus sealed tube | 637 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.270 |
φ scans | θmax = 26.0°, θmin = 3.0° |
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1998) | h = −12→12 |
Tmin = 0.004, Tmax = 0.068 | k = −16→16 |
3824 measured reflections | l = −8→9 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.066 | H-atom parameters constrained |
wR(F2) = 0.165 | w = 1/[σ2(Fo2) + (0.0896P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.98 | (Δ/σ)max < 0.001 |
771 reflections | Δρmax = 1.76 e Å−3 |
41 parameters | Δρmin = −3.93 e Å−3 |
0 restraints | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0013 (5) |
Special details top
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 (Å2) top | x | y | z | Uiso*/Ueq | |
Hg | 0.0000 | 0.0000 | 0.5000 | 0.0638 (5) | |
Br | 0.24317 (15) | −0.06977 (10) | 1.0125 (2) | 0.0598 (5) | |
N | −0.0107 (14) | 0.1633 (8) | 0.6516 (17) | 0.057 (2) | |
C1 | −0.0162 (13) | 0.2498 (6) | 0.5620 (17) | 0.063 (3) | |
H1 | −0.0246 | 0.2494 | 0.4297 | 0.075* | |
C2 | −0.0104 (13) | 0.3381 (6) | 0.6515 (17) | 0.063 (3) | |
H2 | −0.0207 | 0.3963 | 0.5783 | 0.075* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Hg | 0.0995 (7) | 0.0555 (6) | 0.0727 (6) | −0.0168 (3) | 0.0723 (5) | −0.0148 (3) |
Br | 0.0712 (7) | 0.0608 (8) | 0.0572 (7) | 0.0033 (5) | 0.0464 (6) | 0.0038 (5) |
N | 0.083 (6) | 0.058 (6) | 0.057 (5) | 0.001 (5) | 0.057 (5) | −0.001 (4) |
C1 | 0.085 (8) | 0.054 (6) | 0.068 (7) | −0.010 (5) | 0.059 (7) | −0.002 (5) |
C2 | 0.100 (8) | 0.044 (6) | 0.066 (7) | 0.004 (6) | 0.064 (7) | 0.004 (5) |
Geometric parameters (Å, º) top
Hg—Ni | 2.532 (11) | N—Nii | 1.332 (18) |
Hg—N | 2.532 (11) | N—C1 | 1.339 (14) |
Hg—Brii | 2.5962 (15) | C1—C2 | 1.360 (19) |
Hg—Briii | 2.5962 (15) | C1—H1 | 0.93 |
Hg—Br | 3.0280 (16) | C2—C2ii | 1.335 (19) |
Hg—Bri | 3.0280 (16) | C2—H2 | 0.93 |
Br—Hgii | 2.5962 (15) | | |
| | | |
Ni—Hg—N | 180 | Briii—Hg—Bri | 84.34 (5) |
Ni—Hg—Brii | 88.8 (3) | Br—Hg—Bri | 180 |
N—Hg—Brii | 91.2 (3) | Hgii—Br—Hg | 82.41 (4) |
Ni—Hg—Briii | 91.2 (3) | Nii—N—C1 | 118.0 (6) |
N—Hg—Briii | 88.8 (3) | Nii—N—Hg | 117.8 (2) |
Brii—Hg—Briii | 180 | C1—N—Hg | 123.7 (7) |
Ni—Hg—Br | 92.6 (2) | N—C1—C2 | 124.4 (6) |
N—Hg—Br | 87.4 (2) | N—C1—H1 | 117.8 |
Brii—Hg—Br | 84.34 (5) | C2—C1—H1 | 117.8 |
Briii—Hg—Br | 95.66 (5) | C2ii—C2—C1 | 117.5 (6) |
Ni—Hg—Bri | 87.4 (2) | C2ii—C2—H2 | 121.2 |
N—Hg—Bri | 92.6 (2) | C1—C2—H2 | 121.2 |
Brii—Hg—Bri | 95.66 (5) | | |
Symmetry codes: (i) −x, −y, −z+1; (ii) −x, y, −z+3/2; (iii) x, −y, z−1/2. |
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