Crystal structure of MgK0.5[B6O10](OH)0.5·0.5H2O, poly[dimagnesium potassium bis(hexa­borate) hy­droxide monohydrate]

Qiu, Q.-M.; Song, J.-B.

doi:10.1107/S2056989022008982

Crystal structure of MgK_0.5[B₆O₁₀](OH)_0.5·0.5H₂O, poly[dimagnesium potassium bis(hexaborate) hydroxide monohydrate]

The solvothermal reaction of H₃BO₃, KCF₃SO₃, Mg(CF₃SO₃)₂ and pyridine led to a new alkali- and alkaline-earth-metal borate. Its structure features an intricate three-dimensional framework built from [B₆O₁₃]⁸⁻ clusters, thus resulting in a six-connected achiral net with high symmetry.

Keywords: alkali–earth-metal borate; alkaline-earth-metal borate; solvothermal synthesis; three-dimensional framework; crystal structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989022008982/tx2057sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989022008982/tx2057Isup2.hkl Contains datablock I

CCDC reference: 2205808

checkCIF report

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (O-B) = 0.002 Å
Disorder in solvent or counterion
R factor = 0.039
wR factor = 0.116
Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT772_ALERT_2_B Suspect O-H Bond in CIF: O5       --H6B       ..       1.45 Ang.

Alert level C
PLAT313_ALERT_2_C Oxygen with Three Covalent Bonds (rare) ........         O4 Check
PLAT715_ALERT_1_C D-H     Unknown or Inconsistent Label ..........       O6^B Check
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PLAT718_ALERT_1_C D-H..A  Unknown or Inconsistent Label ..........       O5^B Check
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Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          3 Report
PLAT013_ALERT_1_G N.O.K.   _shelx_hkl_checksum Found in CIF ......     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...            Check
PLAT300_ALERT_4_G Atom Site Occupancy of O5         Constrained at     0.1667 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O6         Constrained at     0.1667 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H5         Constrained at     0.1667 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H6A        Constrained at     0.1667 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H6B        Constrained at     0.1667 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT397_ALERT_2_G Deviating  B-O-B    Angle From 120 for O2             136.7 Degree
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          1 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
  41 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  13 ALERT level G = General information/check it is not something unexpected

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


checkCIF publication errors

Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 1011
              O6^b H5^b O6^b  0.65 0.74 1.20(3) 118.5 23_655 no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1012
              O6^b H5^b O6^b  0.65 1.23 1.84(2) 157.7 8_645 no
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              with a \, i.e. \^
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1013
              O6^b H5^b O6^b  0.65 1.82 2.19(3) 117.7 13_656 no
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              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C
PUBL023_ALERT_1_A There is a mismatched ^ on line 1014
              O6^b H5^b O5^b  0.65 1.79 2.34(3) 143.3 23_655 no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1015
              O6^b H5^b O5^b  0.65 2.09 2.484(19) 121.2 8_645 no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1016
              O6^b H5^b O5^b  0.65 0.85 1.35(3) 128.2 . no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1018
              O5^b H5^b O6^b  0.85 1.49 2.34(3) 179.4 20_566 no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1019
              O5^b H5^b O6^b  0.85 1.82 2.30(2) 113.8 13_656 no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1020
              O5^b H5^b O5^b  0.85 1.67 2.42(3) 145.0 11_556 no
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PUBL023_ALERT_1_A There is a mismatched ^ on line 1021
              O5^b H5^b O5^b  0.85 1.28 1.88(3) 121.9 20_566 no
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              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C

  10 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: APEX2 (Bruker, 2006); cell refinement: SAINT (Bruker, 2006); data reduction: SAINT (Bruker, 2006); program(s) used to solve structure: SHELXT2018/3 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Poly[dimagnesium potassium bis(hexaborate) hydroxide monohydrate] top

Crystal data top

MgK_0.5[B₆O₁₀](OH)_0.5·0.5H₂O	Mo Kα radiation, λ = 0.71073 Å
M_r = 572.46	Cell parameters from 5324 reflections
Cubic, Pa3	θ = 2.9–30.3°
a = 12.2966 (2) Å	µ = 0.47 mm⁻¹
V = 1859.32 (9) Å³	T = 296 K
Z = 4	Block, colorless
F(000) = 1128	0.10 × 0.08 × 0.08 mm
D_x = 2.045 Mg m⁻³

Data collection top

Bruker APEXII CCD diffractometer	828 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube, Bruker (Mo) X-ray Source	R_int = 0.056
φ and ω scans	θ_max = 30.5°, θ_min = 3.3°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −16→17
T_min = 0.762, T_max = 0.936	k = −16→16
23808 measured reflections	l = −16→17
952 independent reflections

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F² > 2σ(F²)] = 0.039	H-atom parameters constrained
wR(F²) = 0.116	w = 1/[σ²(F_o²) + (0.0658P)² + 0.9552P] where P = (F_o² + 2F_c²)/3
S = 1.16	(Δ/σ)_max < 0.001
952 reflections	Δρ_max = 0.66 e Å⁻³
72 parameters	Δρ_min = −0.64 e Å⁻³

Special details top

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. The structure was solved by direct methods and refined by the full-matrix least-squares method on F² using the SHELXL programs (Bruker, 2006; Sheldrick, 2015a). All non-hydrogen atoms in the complex were refined anisotropically.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mg	0.33884 (5)	0.33884 (5)	0.33884 (5)	0.0205 (3)
K	0.500000	0.500000	0.500000	0.0257 (3)
O1	0.52065 (8)	0.28854 (8)	0.29782 (8)	0.0110 (3)
O2	0.22982 (9)	0.18931 (8)	0.38027 (8)	0.0118 (3)
O3	0.36386 (8)	0.68000 (8)	0.55091 (8)	0.0113 (3)
O4	0.18887 (7)	0.18887 (7)	0.18887 (7)	0.0057 (3)
O5	0.4745 (13)	0.1216 (14)	0.5078 (12)	0.066 (4)	0.1667
H5	0.504419	0.061354	0.523614	0.099*	0.1667
O6	0.544 (2)	0.0524 (17)	0.5575 (10)	0.080 (6)	0.1667
H6A	0.548070	0.065436	0.625259	0.121*	0.1667
H6B	0.587560	0.097246	0.528419	0.121*	0.1667
B1	0.21526 (12)	0.22026 (12)	0.48534 (12)	0.0084 (3)
B2	0.16682 (11)	0.13303 (11)	0.29771 (11)	0.0067 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mg	0.0205 (3)	0.0205 (3)	0.0205 (3)	0.0007 (2)	0.0007 (2)	0.0007 (2)
K	0.0257 (3)	0.0257 (3)	0.0257 (3)	0.0071 (2)	0.0071 (2)	0.0071 (2)
O1	0.0060 (4)	0.0113 (5)	0.0156 (5)	0.0015 (3)	−0.0031 (3)	−0.0047 (4)
O2	0.0141 (5)	0.0157 (5)	0.0055 (4)	−0.0039 (4)	0.0005 (3)	−0.0023 (3)
O3	0.0138 (5)	0.0134 (5)	0.0066 (4)	0.0060 (4)	−0.0017 (4)	−0.0027 (3)
O4	0.0057 (3)	0.0057 (3)	0.0057 (3)	0.0007 (3)	0.0007 (3)	0.0007 (3)
O5	0.058 (8)	0.074 (11)	0.067 (9)	0.005 (7)	0.011 (7)	−0.018 (8)
O6	0.123 (19)	0.101 (16)	0.017 (5)	0.029 (12)	−0.018 (7)	−0.002 (6)
B1	0.0094 (6)	0.0091 (6)	0.0065 (6)	0.0007 (5)	−0.0008 (5)	−0.0009 (5)
B2	0.0067 (6)	0.0067 (6)	0.0067 (6)	0.0003 (4)	0.0006 (4)	0.0005 (5)

Geometric parameters (Å, º) top

Mg—O2ⁱ	2.3319 (12)	O2—B1	1.3587 (16)
Mg—O2ⁱⁱ	2.3319 (12)	O2—B2	1.4525 (16)
Mg—O2	2.3319 (12)	O3—B1^vii	1.3570 (18)
Mg—O1ⁱ	2.3738 (10)	O3—B2^viii	1.4519 (16)
Mg—O1ⁱⁱ	2.3738 (10)	O4—B2ⁱ	1.5285 (15)
Mg—O1	2.3738 (10)	O4—B2ⁱⁱ	1.5285 (15)
Mg—B1	2.7714 (15)	O4—B2	1.5285 (15)
Mg—B1ⁱ	2.7715 (15)	O5—O6^ix	0.96 (2)
Mg—B1ⁱⁱ	2.7715 (15)	O5—O6^x	1.27 (3)
Mg—K	3.4324 (11)	O5—O6	1.35 (3)
K—O3	2.8450 (10)	O5—H5	0.8500
K—O3ⁱⁱⁱ	2.8450 (10)	O5—H6B	1.4451
K—O3ⁱ	2.8450 (10)	O5—H6A^ix	0.70 (3)
K—O3^iv	2.8450 (10)	O6—O6^ix	1.20 (3)
K—O3^v	2.8450 (10)	O6—O6^xi	1.20 (3)
K—O3ⁱⁱ	2.8450 (10)	O6—H5	0.6476
O1—B1ⁱⁱ	1.3821 (18)	O6—H6A	0.8500
O1—B2^vi	1.4531 (16)	O6—H6B	0.8500

O2ⁱ—Mg—O2ⁱⁱ	81.06 (5)	B1ⁱⁱ—O1—B2^vi	123.77 (11)
O2ⁱ—Mg—O2	81.06 (5)	B1ⁱⁱ—O1—Mg	91.19 (8)
O2ⁱⁱ—Mg—O2	81.06 (5)	B2^vi—O1—Mg	144.28 (8)
O2ⁱ—Mg—O1ⁱ	112.48 (4)	B1—O2—B2	136.70 (11)
O2ⁱⁱ—Mg—O1ⁱ	132.64 (4)	B1—O2—Mg	93.59 (8)
O2—Mg—O1ⁱ	58.46 (3)	B2—O2—Mg	121.98 (8)
O2ⁱ—Mg—O1ⁱⁱ	58.46 (3)	B1^vii—O3—B2^viii	122.23 (11)
O2ⁱⁱ—Mg—O1ⁱⁱ	112.48 (4)	B1^vii—O3—K	125.09 (8)
O2—Mg—O1ⁱⁱ	132.64 (4)	B2^viii—O3—K	110.32 (7)
O1ⁱ—Mg—O1ⁱⁱ	112.97 (3)	B2ⁱ—O4—B2ⁱⁱ	117.97 (4)
O2ⁱ—Mg—O1	132.64 (4)	B2ⁱ—O4—B2	117.97 (4)
O2ⁱⁱ—Mg—O1	58.46 (3)	B2ⁱⁱ—O4—B2	117.97 (4)
O2—Mg—O1	112.48 (4)	O6^ix—O5—O6	59 (2)
O1ⁱ—Mg—O1	112.96 (3)	O6^x—O5—O6	89.1 (19)
O1ⁱⁱ—Mg—O1	112.96 (3)	O6^ix—O5—H5	47.9
O2ⁱ—Mg—B1	93.22 (5)	O6^x—O5—H5	67.1
O2ⁱⁱ—Mg—B1	109.26 (5)	O6—O5—H5	22.1
O2—Mg—B1	29.29 (4)	O6^ix—O5—H6B	94.6
O1ⁱ—Mg—B1	29.91 (4)	O6^x—O5—H6B	104.1
O1ⁱⁱ—Mg—B1	123.25 (4)	O6—O5—H6B	35.2
O1—Mg—B1	121.16 (4)	H5—O5—H6B	50.4
O2ⁱ—Mg—B1ⁱ	29.30 (4)	O5^xi—O6—O6^ix	71 (3)
O2ⁱⁱ—Mg—B1ⁱ	93.22 (5)	O5^xi—O6—O6^xi	77 (3)
O2—Mg—B1ⁱ	109.26 (5)	O6^ix—O6—O6^xi	101 (2)
O1ⁱ—Mg—B1ⁱ	121.16 (4)	O5^xi—O6—O5^xii	114 (2)
O1ⁱⁱ—Mg—B1ⁱ	29.90 (4)	O6^ix—O6—O5^xii	136.9 (16)
O1—Mg—B1ⁱ	123.25 (4)	O6^xi—O6—O5^xii	45.7 (12)
B1—Mg—B1ⁱ	114.20 (3)	O5^xi—O6—O5	107 (3)
O2ⁱ—Mg—B1ⁱⁱ	109.26 (5)	O6^ix—O6—O5	43.9 (9)
O2ⁱⁱ—Mg—B1ⁱⁱ	29.30 (4)	O6^xi—O6—O5	133.5 (16)
O2—Mg—B1ⁱⁱ	93.22 (5)	O5^xii—O6—O5	134.5 (17)
O1ⁱ—Mg—B1ⁱⁱ	123.25 (4)	O5^xi—O6—H5	104.1
O1ⁱⁱ—Mg—B1ⁱⁱ	121.16 (4)	O6^ix—O6—H5	33.1
O1—Mg—B1ⁱⁱ	29.91 (4)	O6^xi—O6—H5	103.9
B1—Mg—B1ⁱⁱ	114.20 (3)	O5^xii—O6—H5	117.5
B1ⁱ—Mg—B1ⁱⁱ	114.20 (3)	O5—O6—H5	29.6
O2ⁱ—Mg—K	131.38 (3)	O5^xi—O6—H6A	44.8
O2ⁱⁱ—Mg—K	131.38 (3)	O6^ix—O6—H6A	101.0
O2—Mg—K	131.38 (3)	O6^xi—O6—H6A	103.2
O1ⁱ—Mg—K	74.30 (3)	O5^xii—O6—H6A	111.4
O1ⁱⁱ—Mg—K	74.30 (3)	O5—O6—H6A	111.4
O1—Mg—K	74.30 (3)	H5—O6—H6A	130.2
B1—Mg—K	104.19 (4)	O5^xi—O6—H6B	149.2
B1ⁱ—Mg—K	104.19 (4)	O6^ix—O6—H6B	122.2
B1ⁱⁱ—Mg—K	104.19 (4)	O6^xi—O6—H6B	122.0
O3—K—O3ⁱⁱⁱ	65.411 (16)	O5^xii—O6—H6B	76.7
O3—K—O3ⁱ	114.589 (16)	O5—O6—H6B	78.5
O3ⁱⁱⁱ—K—O3ⁱ	180.0	H5—O6—H6B	95.3
O3—K—O3^iv	65.410 (16)	H6A—O6—H6B	104.5
O3ⁱⁱⁱ—K—O3^iv	114.590 (15)	O5^xi—O6—H5^xi	58.1 (15)
O3ⁱ—K—O3^iv	65.410 (15)	O6^ix—O6—H5^xi	74 (3)
O3—K—O3ⁱⁱ	114.590 (16)	O6^xi—O6—H5^xi	28.4 (18)
O3ⁱⁱⁱ—K—O3ⁱⁱ	65.410 (15)	O5^xii—O6—H5^xi	74 (3)
O3ⁱ—K—O3ⁱⁱ	114.590 (15)	O5—O6—H5^xi	114 (3)
O3^iv—K—O3ⁱⁱ	180.0	H5—O6—H5^xi	87.3
O3^v—K—O3ⁱⁱ	65.410 (16)	H6A—O6—H5^xi	97.8
O3—K—Mg^v	76.32 (2)	H6B—O6—H5^xi	148.0
O3ⁱⁱⁱ—K—Mg^v	103.68 (2)	O3^xiii—B1—O2	123.87 (12)
O3ⁱ—K—Mg^v	76.32 (2)	O3^xiii—B1—O1ⁱ	122.17 (12)
O3^iv—K—Mg^v	103.68 (2)	O2—B1—O1ⁱ	113.96 (12)
O3^v—K—Mg^v	103.68 (2)	O3^xiii—B1—Mg	166.22 (10)
O3ⁱⁱ—K—Mg^v	76.32 (2)	O2—B1—Mg	57.12 (7)
O3—K—Mg	103.68 (2)	O1ⁱ—B1—Mg	58.91 (7)
O3ⁱⁱⁱ—K—Mg	76.32 (2)	O3^xiv—B2—O2	112.28 (11)
O3ⁱ—K—Mg	103.68 (2)	O3^xiv—B2—O1^xv	109.48 (11)
O3^iv—K—Mg	76.32 (2)	O2—B2—O1^xv	110.35 (11)
O3^v—K—Mg	76.32 (2)	O3^xiv—B2—O4	109.12 (10)
O3ⁱⁱ—K—Mg	103.68 (2)	O2—B2—O4	107.66 (11)
Mg^v—K—Mg	180.000 (17)	O1^xv—B2—O4	107.83 (10)

O6^ix—O5—O6—O5^xi	−36 (3)	B1—O2—B2—O3^xiv	21.1 (2)
O6^x—O5—O6—O5^xi	−94.9 (17)	Mg—O2—B2—O3^xiv	−119.29 (10)
O6^x—O5—O6—O6^ix	−59 (2)	B1—O2—B2—O1^xv	−101.35 (17)
O6^ix—O5—O6—O6^xi	52 (3)	Mg—O2—B2—O1^xv	118.27 (10)
O6^x—O5—O6—O6^xi	−7 (5)	B1—O2—B2—O4	141.21 (14)
O6^ix—O5—O6—O5^xii	117 (3)	Mg—O2—B2—O4	0.84 (12)
O6^x—O5—O6—O5^xii	58 (4)	B2ⁱ—O4—B2—O3^xiv	45.6 (2)
B2—O2—B1—O3^xiii	16.3 (2)	B2ⁱⁱ—O4—B2—O3^xiv	−162.41 (10)
Mg—O2—B1—O3^xiii	163.52 (12)	B2ⁱ—O4—B2—O2	−76.54 (15)
B2—O2—B1—O1ⁱ	−163.39 (13)	B2ⁱⁱ—O4—B2—O2	75.49 (15)
Mg—O2—B1—O1ⁱ	−16.21 (12)	B2ⁱ—O4—B2—O1^xv	164.40 (10)
B2—O2—B1—Mg	−147.18 (17)	B2ⁱⁱ—O4—B2—O1^xv	−43.6 (2)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5···O5^xii	0.85	1.67	2.42 (3)	145
O6—H6A···O2^xii	0.85	2.58	3.276 (15)	140
O6—H5···O6^ix	0.65	0.74	1.20 (3)	119
O6—H5···O6^x	0.65	1.23	1.84 (2)	158
O6—H5···O6^xvi	0.65	1.82	2.19 (3)	118
O6—H5···O5^ix	0.65	1.79	2.34 (3)	143
O6—H5···O5^x	0.65	2.09	2.484 (19)	121
O6—H5···O5	0.65	0.85	1.35 (3)	128
O5—H5···O6^xii	0.85	1.78	2.484 (19)	139
O5—H5···O6^xi	0.85	1.49	2.34 (3)	179
O5—H5···O6^xvi	0.85	1.82	2.30 (2)	114
O5—H5···O5^xii	0.85	1.67	2.42 (3)	145
O5—H5···O5^xi	0.85	1.28	1.88 (3)	122
O5—H5···O5^xvi	0.85	2.30	3.06 (3)	150

Symmetry codes: (ix) −y+1/2, z−1/2, x; (x) −z+1, x−1/2, −y+1/2; (xi) z, −x+1/2, y+1/2; (xii) y+1/2, −z+1/2, −x+1; (xvi) −x+1, −y, −z+1.

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Format		BIBTeX
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		CIF
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Crystal structure of MgK0.5[B6O10](OH)0.5·0.5H2O, poly[dimagnesium potassium bis(hexa­borate) hy­droxide monohydrate]

Supporting information

Key indicators

checkCIF/PLATON results

Crystal structure of MgK_0.5[B₆O₁₀](OH)_0.5·0.5H₂O, poly[dimagnesium potassium bis(hexaborate) hydroxide monohydrate]