Barium cobalt chloride selenite, Ba₂CoCl₂(SeO₃)₂

Hydro­thermally synthesized Ba₂CoCl₂(SeO₃)₂ contains [001] chains of corner-linked CoO₄Cl₂ [d_av(Co-O) = 2.073 (3) Å and d(Co-Cl) = 2.544 (2) Å] octahedra and SeO₃ groups [d_av(Se-O) = 1.702 (3) Å]. These chains stack in the [100] direction, with 10-coordinate Ba²⁺ cations (to seven O and three Cl) binding the chains in the [010] direction. Most of the atoms occupy special positions: Co has site symmetry 2/m and Ba, Se, Cl and one O atom have site symmetry m.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Co-O) = 0.004 Å
• R factor = 0.043
• wR factor = 0.115
• Data-to-parameter ratio = 23.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



DIFMX_01  Alert B The maximum difference density is > 0.1*ZMAX*1.00
          _refine_diff_density_max given =      6.370
          Test value =      5.600

Author response: Not great, but we assign this to a difficult shaped (needle) crystal and a less than perfect absorption correction. Attempts to model a split-site Ba species were unsuccessful.

 Alert Level C:



DIFMX_02  Alert C The minimum difference density is > 0.1*ZMAX*0.75
          The relevant atom site should be identified.

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      1.143
          Tmax scaled      0.688 Tmin scaled      0.034


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check

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Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 1999); software used to prepare material for publication: SHELXL97.

(I)

Crystal data

Ba2Co(SeO3)2Cl2	F(000) = 578
Mr = 658.44	Dx = 4.746 Mg m^−3
Orthorhombic, Pnnm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2 2n	Cell parameters from 2656 reflections
a = 6.7635 (4) Å	θ = 3.2–32.5°
b = 12.6454 (7) Å	µ = 18.70 mm^−1
c = 5.3866 (3) Å	T = 293 K
V = 460.70 (5) Å^3	Needle, pale purple
Z = 2	0.48 × 0.02 × 0.02 mm

Data collection

Bruker SMART1000 CCD diffractometer	902 independent reflections
Radiation source: fine-focus sealed tube	837 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
ω scans	θmax = 32.5°, θmin = 3.2°
Absorption correction: multi-scan (SADABS; Bruker, 1999)	h = −10→10
Tmin = 0.030, Tmax = 0.602	k = −17→19
3658 measured reflections	l = −8→4

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)] = 0.044	w = 1/[σ^2(Fo^2) + (0.0817P)^2 + 0.2871P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.115	(Δ/σ)max < 0.001
S = 1.13	Δρmax = 6.37 e Å^−3
902 reflections	Δρmin = −2.51 e Å^−3
39 parameters	Extinction correction: SHELXL (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0066 (13)

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.

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 (Ų)

	x	y	z	Uiso*/Ueq
Ba1	0.29903 (6)	0.26908 (3)	0.5000	0.01271 (19)
Co1	0.0000	0.0000	0.5000	0.0107 (3)
Se1	0.25482 (11)	0.07257 (5)	0.0000	0.0108 (2)
O1	0.1015 (5)	0.1079 (3)	0.2392 (6)	0.0135 (7)
O2	0.4136 (9)	0.1752 (4)	0.0000	0.0193 (10)
Cl1	0.3234 (3)	−0.10316 (16)	0.5000	0.0179 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0109 (3)	0.0097 (3)	0.0176 (3)	−0.00136 (12)	0.000	0.000
Co1	0.0130 (6)	0.0068 (5)	0.0123 (5)	−0.0017 (4)	0.000	0.000
Se1	0.0118 (4)	0.0063 (3)	0.0142 (3)	0.0014 (2)	0.000	0.000
O1	0.0171 (18)	0.0109 (14)	0.0124 (14)	−0.0005 (13)	0.0040 (11)	0.0013 (11)
O2	0.013 (2)	0.020 (2)	0.024 (2)	−0.006 (2)	0.000	0.000
Cl1	0.0169 (8)	0.0155 (7)	0.0213 (7)	0.0021 (6)	0.000	0.000

Geometric parameters (Å, º)

Ba1—O2^i	2.700 (6)	Co1—O1^ii	2.075 (3)
Ba1—O1	2.813 (3)	Co1—O1^ix	2.075 (3)
Ba1—O1^ii	2.813 (3)	Co1—O1	2.075 (3)
Ba1—O1^iii	2.875 (4)	Co1—O1^x	2.075 (3)
Ba1—O1^iv	2.875 (4)	Co1—Cl1^x	2.5465 (19)
Ba1—O2	3.043 (3)	Co1—Cl1	2.5465 (19)
Ba1—O2^v	3.043 (3)	Se1—O2	1.685 (6)
Ba1—Cl1^vi	3.2480 (12)	Se1—O1^xi	1.713 (3)
Ba1—Cl1^vii	3.2480 (12)	Se1—O1	1.713 (3)
Ba1—Cl1^viii	3.305 (2)
O2^i—Ba1—O1	74.36 (13)	O2—Ba1—Cl1^viii	63.63 (10)
O2^i—Ba1—O1^ii	74.36 (13)	O2^v—Ba1—Cl1^viii	63.63 (10)
O1—Ba1—O1^ii	59.92 (13)	Cl1^vi—Ba1—Cl1^viii	120.84 (4)
O2^i—Ba1—O1^iii	123.09 (12)	Cl1^vii—Ba1—Cl1^viii	120.84 (4)
O1—Ba1—O1^iii	162.52 (12)	O1^ii—Co1—O1^ix	180.00 (14)
O1^ii—Ba1—O1^iii	120.41 (6)	O1^ii—Co1—O1	85.21 (18)
O2^i—Ba1—O1^iv	123.09 (12)	O1^ix—Co1—O1	94.79 (18)
O1—Ba1—O1^iv	120.41 (6)	O1^ii—Co1—O1^x	94.79 (18)
O1^ii—Ba1—O1^iv	162.52 (12)	O1^ix—Co1—O1^x	85.21 (18)
O1^iii—Ba1—O1^iv	53.25 (13)	O1—Co1—O1^x	180.00 (14)
O2^i—Ba1—O2	110.33 (13)	O1^ii—Co1—Cl1^x	86.98 (11)
O1—Ba1—O2	52.87 (12)	O1^ix—Co1—Cl1^x	93.02 (11)
O1^ii—Ba1—O2	106.28 (12)	O1—Co1—Cl1^x	86.98 (11)
O1^iii—Ba1—O2	115.24 (12)	O1^x—Co1—Cl1^x	93.02 (11)
O1^iv—Ba1—O2	68.48 (12)	O1^ii—Co1—Cl1	93.02 (11)
O2^i—Ba1—O2^v	110.33 (13)	O1^ix—Co1—Cl1	86.98 (11)
O1—Ba1—O2^v	106.28 (12)	O1—Co1—Cl1	93.02 (11)
O1^ii—Ba1—O2^v	52.87 (12)	O1^x—Co1—Cl1	86.98 (11)
O1^iii—Ba1—O2^v	68.48 (12)	Cl1^x—Co1—Cl1	180.0
O1^iv—Ba1—O2^v	115.24 (12)	O2—Se1—O1^xi	100.65 (17)
O2—Ba1—O2^v	124.5 (2)	O2—Se1—O1	100.65 (17)
O2^i—Ba1—Cl1^vi	67.93 (6)	O1^xi—Se1—O1	97.5 (2)
O1—Ba1—Cl1^vi	130.81 (8)	Se1—O1—Co1	122.54 (18)
O1^ii—Ba1—Cl1^vi	79.94 (7)	Se1—O1—Ba1	106.09 (16)
O1^iii—Ba1—Cl1^vi	62.65 (7)	Co1—O1—Ba1	107.19 (12)
O1^iv—Ba1—Cl1^vi	106.49 (8)	Se1—O1—Ba1^xii	103.58 (14)
O2—Ba1—Cl1^vi	173.06 (10)	Co1—O1—Ba1^xii	115.07 (15)
O2^v—Ba1—Cl1^vi	61.64 (10)	Ba1—O1—Ba1^xii	99.77 (10)
O2^i—Ba1—Cl1^vii	67.93 (6)	Se1—O2—Ba1^xiii	144.7 (3)
O1—Ba1—Cl1^vii	79.94 (7)	Se1—O2—Ba1	97.94 (14)
O1^ii—Ba1—Cl1^vii	130.81 (8)	Ba1^xiii—O2—Ba1	98.29 (12)
O1^iii—Ba1—Cl1^vii	106.49 (8)	Se1—O2—Ba1^xiv	97.94 (14)
O1^iv—Ba1—Cl1^vii	62.65 (7)	Ba1^xiii—O2—Ba1^xiv	98.29 (12)
O2—Ba1—Cl1^vii	61.64 (10)	Ba1—O2—Ba1^xiv	124.5 (2)
O2^v—Ba1—Cl1^vii	173.06 (10)	Co1—Cl1—Ba1^xv	92.06 (4)
Cl1^vi—Ba1—Cl1^vii	112.04 (6)	Co1—Cl1—Ba1^xvi	92.06 (4)
O2^i—Ba1—Cl1^viii	155.71 (13)	Ba1^xv—Cl1—Ba1^xvi	112.04 (6)
O1—Ba1—Cl1^viii	84.66 (8)	Co1—Cl1—Ba1^viii	171.41 (8)
O1^ii—Ba1—Cl1^viii	84.66 (8)	Ba1^xv—Cl1—Ba1^viii	83.17 (4)
O1^iii—Ba1—Cl1^viii	78.09 (8)	Ba1^xvi—Cl1—Ba1^viii	83.17 (4)
O1^iv—Ba1—Cl1^viii	78.09 (8)

Symmetry codes: (i) x−1/2, −y+1/2, z+1/2; (ii) x, y, −z+1; (iii) x+1/2, −y+1/2, z+1/2; (iv) x+1/2, −y+1/2, −z+1/2; (v) x, y, z+1; (vi) −x+1/2, y+1/2, −z+3/2; (vii) −x+1/2, y+1/2, −z+1/2; (viii) −x+1, −y, −z+1; (ix) −x, −y, z; (x) −x, −y, −z+1; (xi) x, y, −z; (xii) x−1/2, −y+1/2, z−1/2; (xiii) x+1/2, −y+1/2, z−1/2; (xiv) x, y, z−1; (xv) −x+1/2, y−1/2, −z+1/2; (xvi) −x+1/2, y−1/2, −z+3/2.