Bis(μ-3,5-dinitro­pyridin-2-olato)bis­[tetra­aqua­(3,5-dinitro­pyridin-2-olato)barium(II)]

Li, D.-D.; She, J.-B.; Zhang, G.-F.

doi:10.1107/S1600536807015875

Bis(μ-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2-olato)barium(II)]

The barium cation in the centrosymmetric title compound, [Ba₂(C₅H₂N₃O₅)₄(H₂O)₈], is in a ten-coordinate environment with two anionic ligands and four water molecules. The Ba—O bond distances lie in the range 2.723 (2)–3.260 (2) Å. The deprotonated O atom of the ligand bridges the Ba atoms to form a dimeric unit, forming an approximately regular parallelogram Ba₂O₂ motif. The dimeric units are linked in a three-dimensional network by hydrogen bonds.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015875/om2109sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015875/om2109Isup2.hkl Contains datablock I

CCDC reference: 647291

checkCIF report

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.002 Å
R factor = 0.016
wR factor = 0.039
Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.93
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         100 Deg.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Ba1
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.04
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6W    ..  O8      ..       2.71 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        121
            O14 -BA1 -C6  -C7   -122.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        122
            O6  -BA1 -C6  -C7    161.00  2.00   2.567   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        123
            O13 -BA1 -C6  -C7      7.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        124
            O11 -BA1 -C6  -C7     48.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        125
            O12 -BA1 -C6  -C7     91.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        126
            O6  -BA1 -C6  -C7    153.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        127
            O7  -BA1 -C6  -C7     18.00  0.00   2.567   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        128
            N4  -BA1 -C6  -C7    -30.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        129
            O4  -BA1 -C6  -C7    -65.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        130
            O5  -BA1 -C6  -C7    -55.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        131
            BA1 -BA1 -C6  -C7    159.00  2.00   2.567   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        138
            BA1 -C6  -C7  -C8     33.00  2.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        141
            BA1 -C6  -C7  -N6   -147.00  2.00   1.555   1.555   1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio

Alert level G
ABSTM02_ALERT_3_G  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      0.933
            Tmax scaled      0.529 Tmin scaled      0.426

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  17 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Bis(µ-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2- olato)barium(II)] top

Crystal data top

[Ba₂(C₅H₂N₃O₅)₄(H₂O)₈]	Z = 1
M_r = 1155.17	F(000) = 564
Triclinic, P1	D_x = 2.036 Mg m⁻³
a = 8.2036 (8) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.6875 (11) Å	Cell parameters from 6825 reflections
c = 10.8308 (11) Å	θ = 2.5–28.2°
α = 93.150 (1)°	µ = 2.20 mm⁻¹
β = 92.219 (1)°	T = 291 K
γ = 96.027 (1)°	Block, yellow
V = 941.98 (16) Å³	0.42 × 0.31 × 0.29 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	4239 independent reflections
Radiation source: fine-focus sealed tube	4071 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.013
φ and ω scans	θ_max = 27.5°, θ_min = 2.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→10
T_min = 0.457, T_max = 0.567	k = −13→13
8122 measured reflections	l = −13→14

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)] = 0.016	H atoms treated by a mixture of independent and constrained refinement
wR(F²) = 0.039	w = 1/[σ²(F_o²) + (0.014P)² + 0.4537P] where P = (F_o² + 2F_c²)/3
S = 1.06	(Δ/σ)_max = 0.002
4239 reflections	Δρ_max = 0.37 e Å⁻³
313 parameters	Δρ_min = −0.55 e Å⁻³
12 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0183 (5)

Special details top

Experimental. Aryl H atoms were treated as riding, with C—H distances of 0.93å. Water H atoms were located in a difference Fourier map and freely refined.

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	U_iso*/U_eq
Ba1	0.060080 (13)	0.407560 (9)	0.808681 (8)	0.02848 (5)
O1	0.35141 (17)	0.46022 (13)	0.35095 (13)	0.0413 (3)
O2	0.7743 (2)	0.02537 (15)	0.30243 (15)	0.0572 (4)
O3	0.7371 (2)	0.01754 (16)	0.49925 (16)	0.0568 (4)
O4	0.26610 (17)	0.42997 (14)	0.58579 (13)	0.0440 (3)
O5	0.3702 (2)	0.28755 (16)	0.68648 (13)	0.0520 (4)
O6	0.03303 (18)	0.37933 (12)	1.06886 (12)	0.0399 (3)
O7	−0.04750 (18)	0.35272 (13)	1.30652 (12)	0.0410 (3)
O8	0.0628 (2)	0.21224 (14)	1.40672 (12)	0.0459 (3)
O9	0.3722 (2)	−0.08978 (16)	1.20249 (15)	0.0629 (5)
O10	0.3498 (3)	−0.11198 (19)	1.00426 (17)	0.0922 (8)
O11	−0.12030 (19)	0.38692 (15)	0.58201 (13)	0.0433 (3)
O12	−0.2861 (2)	0.38006 (17)	0.84058 (15)	0.0485 (4)
O13	0.0015 (2)	0.16661 (15)	0.69436 (17)	0.0552 (4)
O14	0.3488 (2)	0.52386 (18)	0.91131 (16)	0.0541 (4)
N1	0.51111 (19)	0.32048 (15)	0.26890 (14)	0.0348 (3)
N2	0.35450 (18)	0.34338 (15)	0.59099 (13)	0.0323 (3)
N3	0.7132 (2)	0.06277 (15)	0.39919 (16)	0.0393 (4)
N4	0.1517 (2)	0.21921 (16)	0.97949 (14)	0.0443 (4)
N5	0.3268 (3)	−0.05548 (17)	1.10239 (17)	0.0487 (4)
N6	0.03658 (18)	0.26345 (13)	1.30981 (13)	0.0291 (3)
C1	0.4288 (2)	0.36823 (16)	0.36798 (16)	0.0288 (3)
C2	0.4412 (2)	0.30551 (16)	0.48301 (15)	0.0284 (3)
C3	0.5347 (2)	0.20649 (16)	0.49547 (16)	0.0305 (3)
H3	0.5450	0.1690	0.5705	0.037*
C4	0.6127 (2)	0.16497 (16)	0.39219 (17)	0.0315 (4)
C5	0.5968 (2)	0.22416 (18)	0.28122 (17)	0.0347 (4)
H5	0.6492	0.1941	0.2128	0.042*
C6	0.0918 (2)	0.27767 (16)	1.08319 (15)	0.0299 (3)
C7	0.1049 (2)	0.21546 (15)	1.19804 (15)	0.0265 (3)
C8	0.1836 (2)	0.10775 (16)	1.20589 (16)	0.0301 (3)
H8	0.1959	0.0705	1.2808	0.036*
C9	0.2434 (3)	0.05739 (17)	1.09895 (17)	0.0362 (4)
C10	0.2228 (3)	0.1152 (2)	0.98749 (18)	0.0464 (5)
H10	0.2610	0.0784	0.9159	0.056*
H1W	−0.088 (3)	0.380 (2)	0.5122 (17)	0.064 (8)*
H2W	−0.192 (3)	0.436 (2)	0.581 (2)	0.065 (8)*
H3W	−0.330 (4)	0.427 (3)	0.792 (3)	0.106 (13)*
H4W	−0.335 (4)	0.3097 (18)	0.835 (3)	0.094 (12)*
H5W	0.064 (3)	0.113 (3)	0.688 (3)	0.089 (11)*
H6W	−0.055 (4)	0.170 (3)	0.632 (2)	0.102 (13)*
H7W	0.349 (4)	0.549 (3)	0.9817 (17)	0.083 (11)*
H8W	0.412 (3)	0.566 (2)	0.870 (2)	0.064 (9)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.03936 (7)	0.02927 (6)	0.01962 (6)	0.01415 (4)	0.00543 (4)	0.00385 (4)
O1	0.0483 (8)	0.0450 (8)	0.0360 (7)	0.0223 (6)	0.0107 (6)	0.0117 (6)
O2	0.0698 (11)	0.0543 (9)	0.0522 (9)	0.0338 (8)	0.0068 (8)	−0.0096 (7)
O3	0.0684 (11)	0.0526 (9)	0.0557 (10)	0.0277 (8)	0.0043 (8)	0.0174 (8)
O4	0.0460 (8)	0.0552 (9)	0.0357 (7)	0.0246 (7)	0.0118 (6)	0.0032 (6)
O5	0.0649 (10)	0.0676 (10)	0.0292 (7)	0.0240 (8)	0.0150 (7)	0.0136 (7)
O6	0.0631 (9)	0.0351 (7)	0.0268 (6)	0.0249 (6)	0.0071 (6)	0.0070 (5)
O7	0.0531 (8)	0.0400 (7)	0.0352 (7)	0.0226 (6)	0.0152 (6)	0.0070 (6)
O8	0.0666 (10)	0.0531 (9)	0.0229 (6)	0.0231 (7)	0.0080 (6)	0.0098 (6)
O9	0.0941 (13)	0.0587 (10)	0.0452 (9)	0.0476 (10)	0.0024 (9)	0.0116 (7)
O10	0.177 (2)	0.0682 (12)	0.0454 (10)	0.0789 (15)	0.0130 (12)	−0.0040 (9)
O11	0.0485 (8)	0.0589 (9)	0.0268 (7)	0.0265 (7)	0.0028 (6)	0.0005 (6)
O12	0.0512 (9)	0.0563 (10)	0.0389 (8)	0.0060 (8)	0.0048 (7)	0.0070 (7)
O13	0.0677 (11)	0.0407 (9)	0.0583 (11)	0.0229 (8)	−0.0153 (9)	−0.0065 (7)
O14	0.0577 (10)	0.0684 (11)	0.0368 (9)	0.0052 (8)	0.0065 (7)	0.0096 (8)
N1	0.0378 (8)	0.0427 (9)	0.0261 (7)	0.0116 (7)	0.0069 (6)	0.0037 (6)
N2	0.0318 (7)	0.0404 (8)	0.0254 (7)	0.0064 (6)	0.0060 (6)	0.0010 (6)
N3	0.0397 (9)	0.0326 (8)	0.0463 (10)	0.0103 (7)	0.0010 (7)	−0.0020 (7)
N4	0.0739 (12)	0.0426 (9)	0.0219 (7)	0.0289 (9)	0.0086 (7)	0.0045 (6)
N5	0.0726 (12)	0.0389 (9)	0.0402 (10)	0.0297 (9)	0.0080 (9)	0.0035 (7)
N6	0.0346 (7)	0.0297 (7)	0.0239 (7)	0.0057 (6)	0.0054 (6)	0.0021 (5)
C1	0.0275 (8)	0.0323 (8)	0.0273 (8)	0.0052 (6)	0.0037 (6)	0.0023 (6)
C2	0.0281 (8)	0.0324 (8)	0.0251 (8)	0.0045 (6)	0.0047 (6)	0.0007 (6)
C3	0.0311 (8)	0.0320 (9)	0.0290 (8)	0.0041 (7)	0.0029 (7)	0.0044 (7)
C4	0.0320 (8)	0.0288 (8)	0.0343 (9)	0.0076 (7)	0.0022 (7)	−0.0008 (7)
C5	0.0363 (9)	0.0391 (10)	0.0294 (9)	0.0086 (7)	0.0064 (7)	−0.0039 (7)
C6	0.0399 (9)	0.0283 (8)	0.0229 (8)	0.0105 (7)	0.0019 (7)	0.0016 (6)
C7	0.0322 (8)	0.0273 (8)	0.0208 (7)	0.0063 (6)	0.0031 (6)	0.0012 (6)
C8	0.0394 (9)	0.0278 (8)	0.0249 (8)	0.0092 (7)	0.0016 (7)	0.0048 (6)
C9	0.0520 (11)	0.0289 (9)	0.0307 (9)	0.0177 (8)	0.0030 (8)	0.0015 (7)
C10	0.0777 (15)	0.0428 (11)	0.0245 (9)	0.0313 (10)	0.0091 (9)	0.0005 (8)

Geometric parameters (Å, º) top

Ba1—O14	2.7232 (18)	O12—H3W	0.842 (17)
Ba1—O6ⁱ	2.7644 (13)	O12—H4W	0.811 (17)
Ba1—O13	2.7819 (16)	O13—H5W	0.811 (17)
Ba1—O11	2.8029 (14)	O13—H6W	0.805 (17)
Ba1—O12	2.8604 (17)	O14—H7W	0.794 (17)
Ba1—O6	2.8651 (13)	O14—H8W	0.814 (16)
Ba1—O7ⁱ	2.9204 (13)	N1—C5	1.316 (2)
Ba1—N4	2.9426 (16)	N1—C1	1.392 (2)
Ba1—O4	3.0060 (14)	N2—C2	1.452 (2)
Ba1—O5	3.2602 (15)	N3—C4	1.439 (2)
Ba1—C6	3.3621 (17)	N4—C10	1.314 (2)
Ba1—Ba1ⁱ	4.6772 (4)	N4—C6	1.387 (2)
O1—C1	1.243 (2)	N5—C9	1.449 (2)
O2—N3	1.243 (2)	N6—C7	1.445 (2)
O3—N3	1.228 (2)	C1—C2	1.452 (2)
O4—N2	1.237 (2)	C2—C3	1.380 (2)
O5—N2	1.231 (2)	C3—C4	1.385 (2)
O6—C6	1.249 (2)	C3—H3	0.9300
O6—Ba1ⁱ	2.7644 (13)	C4—C5	1.397 (3)
O7—N6	1.2358 (19)	C5—H5	0.9300
O7—Ba1ⁱ	2.9203 (13)	C6—C7	1.448 (2)
O8—N6	1.2320 (19)	C7—C8	1.383 (2)
O9—N5	1.220 (2)	C8—C9	1.379 (2)
O10—N5	1.224 (2)	C8—H8	0.9300
O11—H1W	0.811 (16)	C9—C10	1.398 (3)
O11—H2W	0.826 (16)	C10—H10	0.9300

O14—Ba1—O6ⁱ	76.86 (5)	N2—O5—Ba1	92.35 (10)
O14—Ba1—O13	127.73 (5)	C6—O6—Ba1ⁱ	144.19 (11)
O6ⁱ—Ba1—O13	153.82 (5)	C6—O6—Ba1	102.39 (10)
O14—Ba1—O11	139.34 (5)	Ba1ⁱ—O6—Ba1	112.36 (4)
O6ⁱ—Ba1—O11	104.69 (4)	N6—O7—Ba1ⁱ	140.70 (11)
O13—Ba1—O11	63.92 (5)	Ba1—O11—H1W	129.3 (19)
O14—Ba1—O12	142.48 (5)	Ba1—O11—H2W	112.0 (18)
O6ⁱ—Ba1—O12	69.67 (5)	H1W—O11—H2W	107 (2)
O13—Ba1—O12	84.16 (5)	Ba1—O12—H3W	108 (2)
O11—Ba1—O12	67.86 (4)	Ba1—O12—H4W	118 (2)
O14—Ba1—O6	75.81 (5)	H3W—O12—H4W	111 (3)
O6ⁱ—Ba1—O6	67.64 (4)	Ba1—O13—H5W	129 (2)
O13—Ba1—O6	106.48 (5)	Ba1—O13—H6W	109 (2)
O11—Ba1—O6	143.33 (4)	H5W—O13—H6W	112 (2)
O12—Ba1—O6	76.17 (4)	Ba1—O14—H7W	117 (2)
O14—Ba1—O7ⁱ	82.94 (5)	Ba1—O14—H8W	121.1 (19)
O6ⁱ—Ba1—O7ⁱ	56.74 (4)	H7W—O14—H8W	114 (2)
O13—Ba1—O7ⁱ	127.38 (5)	C5—N1—C1	120.75 (16)
O11—Ba1—O7ⁱ	66.26 (4)	O5—N2—O4	121.12 (15)
O12—Ba1—O7ⁱ	92.30 (5)	O5—N2—C2	118.91 (15)
O6—Ba1—O7ⁱ	123.57 (4)	O4—N2—C2	119.97 (15)
O14—Ba1—N4	78.98 (6)	O3—N3—O2	122.85 (17)
O6ⁱ—Ba1—N4	112.52 (4)	O3—N3—C4	119.40 (16)
O13—Ba1—N4	69.78 (5)	O2—N3—C4	117.74 (17)
O11—Ba1—N4	132.55 (5)	C10—N4—C6	120.97 (16)
O12—Ba1—N4	98.33 (5)	C10—N4—Ba1	143.95 (13)
O6—Ba1—N4	45.52 (4)	C6—N4—Ba1	95.07 (10)
O7ⁱ—Ba1—N4	160.93 (5)	O9—N5—O10	122.74 (18)
O14—Ba1—O4	78.47 (5)	O9—N5—C9	118.87 (17)
O6ⁱ—Ba1—O4	120.41 (4)	O10—N5—C9	118.39 (18)
O13—Ba1—O4	77.99 (5)	O8—N6—O7	121.55 (14)
O11—Ba1—O4	65.65 (4)	O8—N6—C7	118.35 (14)
O12—Ba1—O4	133.44 (4)	O7—N6—C7	120.10 (14)
O6—Ba1—O4	150.19 (4)	O1—C1—N1	117.73 (16)
O7ⁱ—Ba1—O4	67.02 (4)	O1—C1—C2	125.61 (15)
N4—Ba1—O4	114.60 (4)	N1—C1—C2	116.66 (15)
O14—Ba1—O5	69.37 (5)	C3—C2—C1	121.95 (15)
O6ⁱ—Ba1—O5	143.47 (5)	C3—C2—N2	116.47 (15)
O13—Ba1—O5	62.66 (5)	C1—C2—N2	121.58 (15)
O11—Ba1—O5	92.48 (4)	C2—C3—C4	117.56 (16)
O12—Ba1—O5	146.60 (5)	C2—C3—H3	121.2
O6—Ba1—O5	115.14 (4)	C4—C3—H3	121.2
O7ⁱ—Ba1—O5	104.47 (4)	C3—C4—C5	119.94 (16)
N4—Ba1—O5	74.74 (4)	C3—C4—N3	120.37 (17)
O4—Ba1—O5	39.86 (4)	C5—C4—N3	119.68 (16)
O14—Ba1—C6	76.71 (5)	N1—C5—C4	123.10 (16)
O6ⁱ—Ba1—C6	88.69 (4)	N1—C5—H5	118.4
O13—Ba1—C6	89.00 (5)	C4—C5—H5	118.4
O11—Ba1—C6	143.18 (5)	O6—C6—N4	116.96 (15)
O12—Ba1—C6	85.89 (5)	O6—C6—C7	126.26 (15)
O6—Ba1—C6	21.27 (4)	N4—C6—C7	116.77 (15)
O7ⁱ—Ba1—C6	143.25 (4)	O6—C6—Ba1	56.34 (9)
N4—Ba1—C6	24.26 (4)	N4—C6—Ba1	60.67 (9)
O4—Ba1—C6	135.63 (4)	C7—C6—Ba1	177.06 (11)
O5—Ba1—C6	96.59 (4)	C8—C7—N6	116.98 (14)
O14—Ba1—Ba1ⁱ	73.47 (4)	C8—C7—C6	121.60 (15)
O6ⁱ—Ba1—Ba1ⁱ	34.51 (3)	N6—C7—C6	121.42 (14)
O13—Ba1—Ba1ⁱ	134.76 (4)	C9—C8—C7	117.83 (16)
O11—Ba1—Ba1ⁱ	129.89 (3)	C9—C8—H8	121.1
O12—Ba1—Ba1ⁱ	69.40 (3)	C7—C8—H8	121.1
O6—Ba1—Ba1ⁱ	33.13 (2)	C8—C9—C10	119.85 (16)
O7ⁱ—Ba1—Ba1ⁱ	90.84 (3)	C8—C9—N5	119.91 (16)
N4—Ba1—Ba1ⁱ	78.30 (3)	C10—C9—N5	120.24 (16)
O4—Ba1—Ba1ⁱ	146.17 (3)	N4—C10—C9	122.84 (17)
O5—Ba1—Ba1ⁱ	137.32 (3)	N4—C10—H10	118.6
C6—Ba1—Ba1ⁱ	54.24 (3)	C9—C10—H10	118.6
N2—O4—Ba1	104.88 (10)

O14—Ba1—O4—N2	79.00 (12)	O5—N2—C2—C1	−179.50 (17)
O6ⁱ—Ba1—O4—N2	146.12 (11)	O4—N2—C2—C1	0.9 (3)
O13—Ba1—O4—N2	−54.00 (11)	C1—C2—C3—C4	−2.4 (3)
O11—Ba1—O4—N2	−120.60 (12)	N2—C2—C3—C4	177.21 (15)
O12—Ba1—O4—N2	−123.83 (11)	C2—C3—C4—C5	0.8 (3)
O6—Ba1—O4—N2	48.24 (15)	C2—C3—C4—N3	179.49 (16)
O7ⁱ—Ba1—O4—N2	166.15 (12)	O3—N3—C4—C3	−4.2 (3)
N4—Ba1—O4—N2	6.93 (13)	O2—N3—C4—C3	176.75 (18)
O5—Ba1—O4—N2	7.46 (10)	O3—N3—C4—C5	174.41 (18)
C6—Ba1—O4—N2	21.94 (14)	O2—N3—C4—C5	−4.6 (3)
Ba1ⁱ—Ba1—O4—N2	113.32 (11)	C1—N1—C5—C4	−0.7 (3)
O14—Ba1—O5—N2	−104.00 (12)	C3—C4—C5—N1	0.7 (3)
O6ⁱ—Ba1—O5—N2	−80.37 (13)	N3—C4—C5—N1	−177.92 (17)
O13—Ba1—O5—N2	97.45 (12)	Ba1ⁱ—O6—C6—N4	−163.63 (15)
O11—Ba1—O5—N2	38.64 (12)	Ba1—O6—C6—N4	2.4 (2)
O12—Ba1—O5—N2	90.36 (13)	Ba1ⁱ—O6—C6—C7	15.7 (3)
O6—Ba1—O5—N2	−166.23 (11)	Ba1—O6—C6—C7	−178.33 (16)
O7ⁱ—Ba1—O5—N2	−27.46 (12)	Ba1ⁱ—O6—C6—Ba1	−166.0 (2)
N4—Ba1—O5—N2	172.25 (13)	C10—N4—C6—O6	176.7 (2)
O4—Ba1—O5—N2	−7.24 (10)	Ba1—N4—C6—O6	−2.24 (19)
C6—Ba1—O5—N2	−177.10 (11)	C10—N4—C6—C7	−2.7 (3)
Ba1ⁱ—Ba1—O5—N2	−135.05 (10)	Ba1—N4—C6—C7	178.37 (14)
O14—Ba1—O6—C6	−89.78 (13)	C10—N4—C6—Ba1	178.9 (3)
O6ⁱ—Ba1—O6—C6	−171.18 (15)	O14—Ba1—C6—O6	84.96 (13)
O13—Ba1—O6—C6	35.91 (13)	O6ⁱ—Ba1—C6—O6	8.15 (14)
O11—Ba1—O6—C6	104.16 (13)	O13—Ba1—C6—O6	−145.77 (12)
O12—Ba1—O6—C6	115.42 (13)	O11—Ba1—C6—O6	−104.97 (13)
O7ⁱ—Ba1—O6—C6	−161.12 (11)	O12—Ba1—C6—O6	−61.55 (12)
N4—Ba1—O6—C6	−1.38 (12)	O7ⁱ—Ba1—C6—O6	26.78 (16)
O4—Ba1—O6—C6	−58.66 (16)	N4—Ba1—C6—O6	177.6 (2)
O5—Ba1—O6—C6	−31.12 (13)	O4—Ba1—C6—O6	142.62 (11)
Ba1ⁱ—Ba1—O6—C6	−171.18 (15)	O5—Ba1—C6—O6	151.90 (12)
O14—Ba1—O6—Ba1ⁱ	81.40 (6)	Ba1ⁱ—Ba1—C6—O6	5.93 (10)
O6ⁱ—Ba1—O6—Ba1ⁱ	0.0	O14—Ba1—C6—N4	−92.63 (13)
O13—Ba1—O6—Ba1ⁱ	−152.90 (6)	O6ⁱ—Ba1—C6—N4	−169.44 (12)
O11—Ba1—O6—Ba1ⁱ	−84.65 (8)	O13—Ba1—C6—N4	36.64 (13)
O12—Ba1—O6—Ba1ⁱ	−73.40 (6)	O11—Ba1—C6—N4	77.44 (14)
O7ⁱ—Ba1—O6—Ba1ⁱ	10.06 (8)	O12—Ba1—C6—N4	120.85 (13)
N4—Ba1—O6—Ba1ⁱ	169.80 (10)	O6—Ba1—C6—N4	−177.6 (2)
O4—Ba1—O6—Ba1ⁱ	112.52 (7)	O7ⁱ—Ba1—C6—N4	−150.81 (12)
O5—Ba1—O6—Ba1ⁱ	140.06 (5)	O4—Ba1—C6—N4	−34.98 (14)
C6—Ba1—O6—Ba1ⁱ	171.18 (15)	O5—Ba1—C6—N4	−25.69 (13)
Ba1—O5—N2—O4	13.27 (18)	Ba1ⁱ—Ba1—C6—N4	−171.67 (13)
Ba1—O5—N2—C2	−166.37 (13)	O14—Ba1—C6—C7	−122 (2)
Ba1—O4—N2—O5	−14.9 (2)	O6ⁱ—Ba1—C6—C7	161 (2)
Ba1—O4—N2—C2	164.72 (12)	O13—Ba1—C6—C7	7 (2)
O14—Ba1—N4—C10	−96.3 (3)	O11—Ba1—C6—C7	48 (2)
O6ⁱ—Ba1—N4—C10	−167.0 (3)	O12—Ba1—C6—C7	91 (2)
O13—Ba1—N4—C10	41.1 (3)	O6—Ba1—C6—C7	153 (2)
O11—Ba1—N4—C10	54.2 (3)	O7ⁱ—Ba1—C6—C7	180 (100)
O12—Ba1—N4—C10	121.7 (3)	N4—Ba1—C6—C7	−30 (2)
O6—Ba1—N4—C10	−177.2 (3)	O4—Ba1—C6—C7	−65 (2)
O7ⁱ—Ba1—N4—C10	−115.1 (3)	O5—Ba1—C6—C7	−55 (2)
O4—Ba1—N4—C10	−24.6 (3)	Ba1ⁱ—Ba1—C6—C7	159 (2)
O5—Ba1—N4—C10	−24.9 (3)	O8—N6—C7—C8	5.4 (2)
C6—Ba1—N4—C10	−178.4 (4)	O7—N6—C7—C8	−173.69 (16)
Ba1ⁱ—Ba1—N4—C10	−171.5 (3)	O8—N6—C7—C6	−174.41 (17)
O14—Ba1—N4—C6	82.08 (12)	O7—N6—C7—C6	6.5 (2)
O6ⁱ—Ba1—N4—C6	11.44 (13)	O6—C6—C7—C8	−174.93 (18)
O13—Ba1—N4—C6	−140.52 (13)	N4—C6—C7—C8	4.4 (3)
O11—Ba1—N4—C6	−127.43 (11)	Ba1—C6—C7—C8	33 (2)
O12—Ba1—N4—C6	−59.93 (12)	O6—C6—C7—N6	4.9 (3)
O6—Ba1—N4—C6	1.22 (10)	N4—C6—C7—N6	−175.77 (16)
O7ⁱ—Ba1—N4—C6	63.27 (19)	Ba1—C6—C7—N6	−147 (2)
O4—Ba1—N4—C6	153.84 (11)	N6—C7—C8—C9	177.25 (16)
O5—Ba1—N4—C6	153.49 (13)	C6—C7—C8—C9	−2.9 (3)
Ba1ⁱ—Ba1—N4—C6	6.90 (11)	C7—C8—C9—C10	−0.2 (3)
Ba1ⁱ—O7—N6—O8	141.12 (16)	C7—C8—C9—N5	−179.96 (18)
Ba1ⁱ—O7—N6—C7	−39.8 (3)	O9—N5—C9—C8	−14.7 (3)
C5—N1—C1—O1	179.22 (17)	O10—N5—C9—C8	165.8 (2)
C5—N1—C1—C2	−0.8 (2)	O9—N5—C9—C10	165.6 (2)
O1—C1—C2—C3	−177.61 (18)	O10—N5—C9—C10	−13.9 (4)
N1—C1—C2—C3	2.4 (2)	C6—N4—C10—C9	−0.3 (4)
O1—C1—C2—N2	2.8 (3)	Ba1—N4—C10—C9	177.85 (17)
N1—C1—C2—N2	−177.20 (15)	C8—C9—C10—N4	1.9 (4)
O5—N2—C2—C3	0.9 (2)	N5—C9—C10—N4	−178.3 (2)
O4—N2—C2—C3	−178.75 (16)

Symmetry code: (i) −x, −y+1, −z+2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O11—H1W···O7ⁱⁱ	0.81 (2)	2.27 (2)	3.0752 (19)	170 (3)
O11—H1W···O8ⁱⁱ	0.81 (2)	2.53 (2)	3.125 (2)	131 (2)
O11—H2W···O1ⁱⁱⁱ	0.83 (2)	1.95 (2)	2.7234 (19)	156 (3)
O11—H2W···O4ⁱⁱⁱ	0.83 (2)	2.46 (2)	3.046 (2)	129 (2)
O14—H8W···N1^iv	0.81 (2)	2.06 (2)	2.833 (2)	158 (3)
O12—H3W···O1ⁱⁱⁱ	0.84 (2)	2.03 (2)	2.828 (2)	159 (4)
O13—H5W···O2^v	0.81 (2)	2.09 (2)	2.897 (2)	172 (3)
O14—H7W···O12ⁱ	0.79 (2)	2.13 (2)	2.908 (2)	166 (3)
O13—H6W···O11	0.81 (2)	2.52 (3)	2.956 (2)	115 (3)
O13—H6W···O8ⁱⁱ	0.81 (2)	2.71 (3)	3.230 (2)	124 (3)
O13—H6W···O3^vi	0.81 (2)	2.57 (3)	3.203 (3)	137 (3)
O12—H4W···O9^vii	0.81 (2)	2.35 (2)	3.114 (3)	158 (3)

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

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Bis(μ-3,5-dinitro­pyridin-2-olato)bis­[tetra­aqua­(3,5-dinitro­pyridin-2-olato)barium(II)]

Supporting information

Key indicators

checkCIF/PLATON results

Bis(μ-3,5-dinitropyridin-2-olato)bis[tetraaqua(3,5-dinitropyridin-2-olato)barium(II)]