Manganese mercury seleno­cyanate, MnHg(SeCN)₄

MnHg(SeCN)₄ has a three-dimensional network in which slightly distorted MnN₄ and HgSe₄ tetra­hedra (symmetry ) are connected by -SeCN- bridges.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](N-C) = 0.016 Å
• R factor = 0.052
• wR factor = 0.134
• Data-to-parameter ratio = 38.8

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?

Alert level G
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   FM
            From the CIF: _chemical_formula_sum:C4 Hg1 Mn1 N4 Se4
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           35.83
           From the CIF: _reflns_number_total               1282
           From the CIF: _diffrn_reflns_limit_ max hkl    9.   16.    7.
           From the CIF: _diffrn_reflns_limit_ min hkl  -18.  -12.   -7.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   18.   18.    7.
           Calculated minimum hkl  -18.  -18.   -7.
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           35.83
           From the CIF: _reflns_number_total               1282
           Count of symmetry unique reflns          778
           Completeness (_total/calc)            164.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       504
           Fraction of Friedel pairs measured     0.648
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   3 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
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Manganese mercury selenocyanate

Crystal data

MnHg(SeCN)4	Dx = 3.733 Mg m^−3
Mr = 675.45	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4	Cell parameters from 1245 reflections
Hall symbol: I -4	θ = 2.5–34.2°
a = 11.4545 (4) Å	µ = 25.89 mm^−1
c = 4.5803 (4) Å	T = 295 K
V = 600.96 (6) Å^3	Prism, colourless
Z = 2	0.15 × 0.11 × 0.09 mm
F(000) = 586

Data collection

Bruker APEX2 CCD area-detector diffractometer	1282 independent reflections
Radiation source: fine-focus sealed tube	1030 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.058
φ and ω scans	θmax = 35.8°, θmin = 2.5°
Absorption correction: multi-scan (APEX2; Bruker, 2005)	h = −18→9
Tmin = 0.032, Tmax = 0.096	k = −12→16
2040 measured reflections	l = −7→7

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0617P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.052	(Δ/σ)max < 0.001
wR(F^2) = 0.134	Δρmax = 2.37 e Å^−3
S = 0.98	Δρmin = −4.40 e Å^−3
1282 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
33 parameters	Extinction coefficient: 0.0045 (11)
0 restraints	Absolute structure: Flack (1983), 528 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.03 (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.

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

	x	y	z	Uiso*/Ueq
Hg	0.0000	0.0000	0.0000	0.0310 (2)
Se	0.12582 (9)	0.14832 (9)	0.3171 (3)	0.0339 (3)
Mn	0.0000	0.5000	0.7500	0.0350 (7)
N	0.6415 (7)	0.0504 (9)	0.002 (4)	0.044 (2)
C	0.0803 (8)	0.2759 (9)	0.120 (3)	0.033 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Hg	0.0246 (2)	0.0246 (2)	0.0439 (4)	0.000	0.000	0.000
Se	0.0319 (5)	0.0266 (4)	0.0432 (7)	−0.0023 (3)	−0.0079 (4)	−0.0008 (4)
Mn	0.0253 (8)	0.0253 (8)	0.054 (2)	0.000	0.000	0.000
N	0.025 (3)	0.046 (5)	0.062 (6)	0.002 (3)	0.003 (5)	0.001 (8)
C	0.028 (4)	0.025 (4)	0.047 (6)	−0.001 (3)	0.002 (4)	−0.010 (4)

Geometric parameters (Å, º)

Hg—Se	2.6595 (10)	Mn—N^v	2.060 (13)
Hg—Se^i	2.6595 (10)	Mn—N^vi	2.060 (13)
Hg—Se^ii	2.6595 (10)	Mn—N^vii	2.060 (13)
Hg—Se^iii	2.6595 (10)	N—C^viii	1.152 (17)
Se—C	1.795 (12)	N—Mn^ix	2.060 (13)
Mn—N^iv	2.060 (13)	C—N^x	1.152 (17)
Se—Hg—Se^i	107.35 (2)	N^iv—Mn—N^vi	113.2 (10)
Se—Hg—Se^ii	113.80 (5)	N^v—Mn—N^vi	107.6 (5)
Se^i—Hg—Se^ii	107.35 (2)	N^iv—Mn—N^vii	107.6 (5)
Se—Hg—Se^iii	107.35 (2)	N^v—Mn—N^vii	113.2 (10)
Se^i—Hg—Se^iii	113.80 (5)	N^vi—Mn—N^vii	107.6 (5)
Se^ii—Hg—Se^iii	107.35 (2)	C^viii—N—Mn^ix	175.8 (15)
C—Se—Hg	95.1 (3)	N^x—C—Se	179.0 (13)
N^iv—Mn—N^v	107.6 (5)

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