Iodo-oxyapatite, the first example from a new class of modulated apatites

Alberius Henning, P.; Lidin, S.; Petříček, V.

doi:10.1107/S0108768198012312

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Iodo-oxyapatite, the first example from a new class of modulated apatites

P. Alberius Henning, S. Lidin and V. Petrícek

Iodo-oxyapatite [pentadecacalcium iodide oxide nonaphosphate, Ca₁₅(PO₄)₉IO] was synthesized by a flux method and the structure was solved from single-crystal X-ray data. The crystal structure was refined in the space group P6₃/m [a = 9.567 (1), c = 20.754 (2) Å and Z = 2] to wR on F of 0.0459. Iodo-oxyapatite has a typical hexagonal apatite structure but the unit cell is tripled along the hexad owing to ordering of the iodide and oxide ions along this direction.

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Supporting information

	Crystallographic Information File (CIF) Contains datablock iodo
	Structure factor file (SHELXL table format) Supplementary material

Computing details top

Figures top

(iodo) top

Crystal data top

[Ca₁₅(PO₄)₉IO]	D_x = 3.227 Mg m⁻³
M_r = 1598.8	Mo Kα radiation, λ = 0.7107 Å
Hexagonal, P6₃/m	Cell parameters from 5000 reflections
a = 9.567 (1) Å	θ = 2.0–23.9°
c = 20.754 (2) Å	µ = 3.89 mm⁻¹
V = 1645.07 Å³	T = 293 K
Z = 2	Hexagonal rod, colourless
F(000) = 1568	0.18 × 0.03 × 0.03 mm

Data collection top

STOE IPDS diffractometer	419 reflections with I > 2σ(I)
phi rotation scans	R_int = 0.084
Absorption correction: numerical from crystal shape ?	θ_max = 23.9°, θ_min = 2.0°
T_min = 0.859, T_max = 0.917	h = −8→0
878 measured reflections	k = 0→10
878 independent reflections	l = 0→23

Refinement top

Refinement on F	72 parameters
R[F² > 2σ(F²)] = 0.045	w = 1/(σ²(F) + 0.0004F²)
wR(F²) = 0.055	(Δ/σ)_max = 0.0001
S = 1.01	Δρ_max = 2.50 e Å⁻³
878 reflections	Δρ_min = −2.48 e Å⁻³

Crystal data top

[Ca₁₅(PO₄)₉IO]	Z = 2
M_r = 1598.8	Mo Kα radiation
Hexagonal, P6₃/m	µ = 3.89 mm⁻¹
a = 9.567 (1) Å	T = 293 K
c = 20.754 (2) Å	0.18 × 0.03 × 0.03 mm
V = 1645.07 Å³

Data collection top

STOE IPDS diffractometer	878 independent reflections
Absorption correction: numerical from crystal shape ?	419 reflections with I > 2σ(I)
T_min = 0.859, T_max = 0.917	R_int = 0.084
878 measured reflections	θ_max = 23.9°

Refinement top

R[F² > 2σ(F²)] = 0.045	72 parameters
wR(F²) = 0.055	Δρ_max = 2.50 e Å⁻³
S = 1.01	Δρ_min = −2.48 e Å⁻³
878 reflections

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
O(11)	0.473 (1)	0.590 (1)	0.25	0.028 (3)
O(12)	0.4599 (9)	0.5848 (8)	0.5930 (5)	0.028 (3)
O(21)	0.481 (1)	0.328 (1)	0.25	0.010 (2)
O(22)	0.4886 (8)	0.3353 (8)	0.5830 (4)	0.010 (2)
O(31)	0.268 (1)	0.360 (1)	0.1901 (5)	0.034 (2)
O(32)	0.2831 (9)	0.375 (1)	0.5186 (4)	0.034 (2)
O(33)	0.245 (1)	0.318 (1)	0.8634 (5)	0.034 (2)
P(11)	0.3731 (5)	0.4048 (5)	0.25	0.0063 (7)
P(12)	0.3690 (3)	0.3999 (3)	0.5826 (2)	0.0063 (7)
Ca(11)	0.333333	0.666667	0.1665 (2)	0.0103 (5)
Ca(12)	0.333333	0.666667	0.5008 (3)	0.0103 (5)
Ca(13)	0.333333	0.666667	0.8297 (2)	0.0103 (5)
Ca(21)	0.2435 (5)	0.0041 (4)	0.25	0.028 (2)
Ca(22)	0.2765 (3)	0.0144 (3)	0.5859 (1)	0.018 (1)
I(11)	0	0	0	0.0211 (9)	0.7 (1)
I(12)	0	0	0.1716 (6)	0.0211 (9)	0.174 (3)
O(41)	0	0	0.237 (3)	0.0211 (9)	0.35 (2)
O(42)	0	0	0.384 (6)	0.0211 (9)	0.14 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O(11)	0.017 (3)	0.010 (3)	0.060 (6)	0.008 (2)	0	0
O(12)	0.017 (3)	0.010 (3)	0.060 (6)	0.008 (2)	0	0
O(21)	0.012 (2)	0.015 (2)	0.011 (3)	0.011 (2)	0	0
O(22)	0.012 (2)	0.015 (2)	0.011 (3)	0.011 (2)	0	0
O(31)	0.029 (2)	0.055 (3)	0.034 (3)	0.033 (3)	−0.021 (2)	−0.029 (3)
O(32)	0.029 (2)	0.055 (3)	0.034 (3)	0.033 (3)	−0.021 (2)	−0.029 (3)
O(33)	0.029 (2)	0.055 (3)	0.034 (3)	0.033 (3)	−0.021 (2)	−0.029 (3)
P(11)	0.0063 (9)	0.0078 (9)	0.008 (1)	0.0056 (7)	0	0
P(12)	0.0063 (9)	0.0078 (9)	0.008 (1)	0.0056 (7)	0	0
Ca(11)	0.0114 (6)	0.0114 (6)	0.008 (1)	0.0057 (3)	0	0
Ca(12)	0.0114 (6)	0.0114 (6)	0.008 (1)	0.0057 (3)	0	0
Ca(13)	0.0114 (6)	0.0114 (6)	0.008 (1)	0.0057 (3)	0	0
Ca(21)	0.052 (3)	0.010 (2)	0.017 (2)	0.012 (2)	0	0
Ca(22)	0.025 (1)	0.015 (1)	0.012 (1)	0.008 (1)	0.001 (1)	0.002 (1)
I(11)	0.0033 (8)	0.0033 (8)	0.057 (2)	0.0016 (4)	0	0
I(12)	0.0033 (8)	0.0033 (8)	0.057 (2)	0.0016 (4)	0	0
O(41)	0.0033 (8)	0.0033 (8)	0.057 (2)	0.0016 (4)	0	0
O(42)	0.0033 (8)	0.0033 (8)	0.057 (2)	0.0016 (4)	0	0

Geometric parameters (Å, º) top

P(11)—O(11)	1.53 (1)	Ca(12)—O(32)^viii	2.61 (1)
P(11)—O(21)	1.54 (2)	Ca(13)—O(12)^xii	2.37 (1)
P(11)—O(31)	1.52 (1)	Ca(13)—O(12)ⁱⁱ	2.37 (1)
P(11)—O(31)ⁱ	1.52 (1)	Ca(13)—O(12)^xiii	2.37 (1)
P(12)—O(12)	1.547 (7)	Ca(13)—O(21)^ix	2.41 (1)
P(12)—O(22)	1.548 (9)	Ca(13)—O(21)^xiv	2.407 (8)
P(12)—O(32)	1.52 (1)	Ca(13)—O(21)^x	2.41 (1)
P(12)—O(33)ⁱⁱ	1.53 (1)	Ca(21)—O(11)^xv	2.39 (2)
Ca(11)—O(11)	2.51 (1)	Ca(21)—O(21)	2.781 (9)
Ca(11)—O(11)ⁱⁱⁱ	2.51 (1)	Ca(21)—O(31)^xvi	2.577 (9)
Ca(11)—O(11)^iv	2.51 (1)	Ca(21)—O(31)^xvii	2.577 (9)
Ca(11)—O(22)^v	2.438 (9)	Ca(21)—O(33)^xviii	2.45 (1)
Ca(11)—O(22)^vi	2.438 (9)	Ca(21)—O(33)^xix	2.45 (1)
Ca(11)—O(22)^vii	2.44 (1)	Ca(21)—I(12)	2.825 (8)
Ca(11)—O(31)	2.72 (1)	Ca(21)—I(12)^xvi	2.825 (8)
Ca(11)—O(31)^iv	2.718 (9)	Ca(21)—O(41)	2.326 (8)
Ca(11)—O(31)^viii	2.72 (2)	Ca(21)—O(41)^xvi	2.326 (8)
Ca(12)—O(12)	2.59 (1)	Ca(22)—O(12)^xv	2.31 (1)
Ca(12)—O(12)^iv	2.59 (1)	Ca(22)—O(22)	2.705 (6)
Ca(12)—O(12)^viii	2.59 (1)	Ca(22)—O(31)^xx	2.30 (1)
Ca(12)—O(22)^ix	2.44 (1)	Ca(22)—O(32)^xviii	2.334 (9)
Ca(12)—O(22)^x	2.44 (1)	Ca(22)—O(32)^xvii	2.853 (8)
Ca(12)—O(22)^xi	2.441 (9)	Ca(22)—O(33)^xxi	2.495 (9)
Ca(12)—O(32)	2.61 (1)	Ca(22)—O(42)^xxii	2.65 (3)
Ca(12)—O(32)^iv	2.609 (8)

O(11)—P(11)—O(21)	111.7 (7)	O(32)—Ca(12)—O(32)^viii	118.0 (3)
O(11)—P(11)—O(31)	105.5 (5)	O(32)^iv—Ca(12)—O(32)	118.0 (4)
O(11)—P(11)—O(31)ⁱ	105.5 (5)	O(32)^iv—Ca(12)—O(32)^viii	118.0 (4)
O(21)—P(11)—O(31)	112.1 (5)	O(32)^viii—Ca(12)—O(32)	118.0 (3)
O(21)—P(11)—O(31)ⁱ	112.1 (5)	O(32)^viii—Ca(12)—O(32)^iv	118.0 (4)
O(31)—P(11)—O(31)ⁱ	109.6 (6)	O(12)^xii—Ca(13)—O(12)ⁱⁱ	79.1 (4)
O(31)ⁱ—P(11)—O(31)	109.6 (6)	O(12)^xii—Ca(13)—O(12)^xiii	79.1 (3)
O(12)—P(12)—O(22)	110.5 (4)	O(12)^xii—Ca(13)—O(21)^ix	154.1 (3)
O(12)—P(12)—O(32)	104.6 (6)	O(12)^xii—Ca(13)—O(21)^xiv	88.8 (3)
O(12)—P(12)—O(33)ⁱⁱ	109.3 (6)	O(12)^xii—Ca(13)—O(21)^x	121.2 (4)
O(22)—P(12)—O(32)	113.1 (6)	O(12)ⁱⁱ—Ca(13)—O(12)^xii	79.1 (4)
O(22)—P(12)—O(33)ⁱⁱ	109.3 (6)	O(12)ⁱⁱ—Ca(13)—O(12)^xiii	79.1 (4)
O(32)—P(12)—O(33)ⁱⁱ	109.9 (5)	O(12)ⁱⁱ—Ca(13)—O(21)^ix	88.8 (3)
O(11)—Ca(11)—O(11)ⁱⁱⁱ	77.7 (4)	O(12)ⁱⁱ—Ca(13)—O(21)^xiv	121.2 (4)
O(11)—Ca(11)—O(11)^iv	77.7 (4)	O(12)ⁱⁱ—Ca(13)—O(21)^x	154.1 (3)
O(11)—Ca(11)—O(22)^v	125.4 (3)	O(12)^xiii—Ca(13)—O(12)^xii	79.1 (3)
O(11)—Ca(11)—O(22)^vi	90.7 (3)	O(12)^xiii—Ca(13)—O(12)ⁱⁱ	79.1 (4)
O(11)—Ca(11)—O(22)^vii	151.6 (3)	O(12)^xiii—Ca(13)—O(21)^ix	121.2 (3)
O(11)—Ca(11)—O(31)	55.2 (3)	O(12)^xiii—Ca(13)—O(21)^xiv	154.1 (5)
O(11)—Ca(11)—O(31)^iv	67.5 (4)	O(12)^xiii—Ca(13)—O(21)^x	88.8 (4)
O(11)—Ca(11)—O(31)^viii	125.4 (4)	O(21)^ix—Ca(13)—O(21)^xiv	78.0 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(11)	77.7 (4)	O(21)^ix—Ca(13)—O(21)^x	78.0 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(11)^iv	77.7 (3)	O(21)^xiv—Ca(13)—O(21)^ix	78.0 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(22)^v	90.7 (3)	O(21)^xiv—Ca(13)—O(21)^x	78.0 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(22)^vi	151.6 (4)	O(21)^x—Ca(13)—O(21)^ix	78.0 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(22)^vii	125.4 (4)	O(21)^x—Ca(13)—O(21)^xiv	78.0 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(31)	67.5 (4)	O(11)^xv—Ca(21)—O(21)	99.6 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(31)^iv	125.4 (3)	O(11)^xv—Ca(21)—O(31)^xvi	71.6 (4)
O(11)ⁱⁱⁱ—Ca(11)—O(31)^viii	55.2 (5)	O(11)^xv—Ca(21)—O(31)^xvii	71.6 (4)
O(11)^iv—Ca(11)—O(11)	77.7 (4)	O(11)^xv—Ca(21)—O(33)^xviii	87.4 (4)
O(11)^iv—Ca(11)—O(11)ⁱⁱⁱ	77.7 (3)	O(11)^xv—Ca(21)—O(33)^xix	87.4 (4)
O(11)^iv—Ca(11)—O(22)^v	151.6 (4)	O(11)^xv—Ca(21)—I(12)	137.5 (2)
O(11)^iv—Ca(11)—O(22)^vi	125.4 (3)	O(11)^xv—Ca(21)—I(12)^xvi	137.5 (2)
O(11)^iv—Ca(11)—O(22)^vii	90.7 (4)	O(11)^xv—Ca(21)—O(41)	153.6 (4)
O(11)^iv—Ca(11)—O(31)	125.4 (4)	O(11)^xv—Ca(21)—O(41)^xvi	153.6 (4)
O(11)^iv—Ca(11)—O(31)^iv	55.2 (4)	O(21)—Ca(21)—O(31)^xvi	149.2 (3)
O(11)^iv—Ca(11)—O(31)^viii	67.5 (4)	O(21)—Ca(21)—O(31)^xvii	149.2 (3)
O(22)^v—Ca(11)—O(22)^vi	75.0 (3)	O(21)—Ca(21)—O(33)^xviii	74.6 (3)
O(22)^v—Ca(11)—O(22)^vii	75.0 (3)	O(21)—Ca(21)—O(33)^xix	74.6 (3)
O(22)^v—Ca(11)—O(31)	70.9 (3)	O(21)—Ca(21)—I(12)	103.0 (3)
O(22)^v—Ca(11)—O(31)^iv	143.7 (3)	O(21)—Ca(21)—I(12)^xvi	103.0 (3)
O(22)^v—Ca(11)—O(31)^viii	84.5 (3)	O(21)—Ca(21)—O(41)	105.9 (3)
O(22)^vi—Ca(11)—O(22)^v	75.0 (3)	O(21)—Ca(21)—O(41)^xvi	105.9 (3)
O(22)^vi—Ca(11)—O(22)^vii	75.0 (3)	O(31)^xvi—Ca(21)—O(31)^xvii	57.7 (3)
O(22)^vi—Ca(11)—O(31)	84.5 (3)	O(31)^xvi—Ca(21)—O(33)^xviii	132.4 (4)
O(22)^vi—Ca(11)—O(31)^iv	70.9 (3)	O(31)^xvi—Ca(21)—O(33)^xix	75.5 (4)
O(22)^vi—Ca(11)—O(31)^viii	143.7 (3)	O(31)^xvi—Ca(21)—I(12)	102.8 (3)
O(22)^vii—Ca(11)—O(22)^v	75.0 (3)	O(31)^xvi—Ca(21)—I(12)^xvi	70.5 (3)
O(22)^vii—Ca(11)—O(22)^vi	75.0 (3)	O(31)^xvi—Ca(21)—O(41)	89.3 (8)
O(22)^vii—Ca(11)—O(31)	143.7 (3)	O(31)^xvi—Ca(21)—O(41)^xvi	82.9 (8)
O(22)^vii—Ca(11)—O(31)^iv	84.5 (3)	O(31)^xvii—Ca(21)—O(31)^xvi	57.7 (3)
O(22)^vii—Ca(11)—O(31)^viii	70.9 (3)	O(31)^xvii—Ca(21)—O(33)^xviii	75.5 (4)
O(31)—Ca(11)—O(31)^iv	116.8 (4)	O(31)^xvii—Ca(21)—O(33)^xix	132.4 (4)
O(31)—Ca(11)—O(31)^viii	116.8 (3)	O(31)^xvii—Ca(21)—I(12)	70.5 (3)
O(31)^iv—Ca(11)—O(31)	116.8 (4)	O(31)^xvii—Ca(21)—I(12)^xvi	102.8 (3)
O(31)^iv—Ca(11)—O(31)^viii	116.8 (4)	O(31)^xvii—Ca(21)—O(41)	82.9 (8)
O(31)^viii—Ca(11)—O(31)	116.8 (3)	O(31)^xvii—Ca(21)—O(41)^xvi	89.3 (8)
O(31)^viii—Ca(11)—O(31)^iv	116.8 (4)	O(33)^xviii—Ca(21)—O(33)^xix	147.4 (3)
O(12)—Ca(12)—O(12)^iv	71.3 (3)	O(33)^xviii—Ca(21)—I(12)	65.1 (3)
O(12)—Ca(12)—O(12)^viii	71.3 (3)	O(33)^xviii—Ca(21)—I(12)^xvi	133.1 (4)
O(12)—Ca(12)—O(22)^ix	95.2 (3)	O(33)^xviii—Ca(21)—O(41)	93 (1)
O(12)—Ca(12)—O(22)^x	154.3 (2)	O(33)^xviii—Ca(21)—O(41)^xvi	106 (1)
O(12)—Ca(12)—O(22)^xi	126.1 (3)	O(33)^xix—Ca(21)—O(33)^xviii	147.4 (3)
O(12)—Ca(12)—O(32)	55.6 (3)	O(33)^xix—Ca(21)—I(12)	133.1 (4)
O(12)—Ca(12)—O(32)^iv	73.0 (3)	O(33)^xix—Ca(21)—I(12)^xvi	65.1 (3)
O(12)—Ca(12)—O(32)^viii	122.8 (3)	O(33)^xix—Ca(21)—O(41)	106 (1)
O(12)^iv—Ca(12)—O(12)	71.3 (3)	O(33)^xix—Ca(21)—O(41)^xvi	93 (1)
O(12)^iv—Ca(12)—O(12)^viii	71.3 (3)	I(12)—Ca(21)—I(12)^xvi	70.3 (3)
O(12)^iv—Ca(12)—O(22)^ix	126.1 (2)	I(12)—Ca(21)—O(41)	29 (1)
O(12)^iv—Ca(12)—O(22)^x	95.2 (3)	I(12)—Ca(21)—O(41)^xvi	42 (1)
O(12)^iv—Ca(12)—O(22)^xi	154.3 (3)	I(12)^xvi—Ca(21)—I(12)	70.3 (3)
O(12)^iv—Ca(12)—O(32)	122.8 (4)	I(12)^xvi—Ca(21)—O(41)	42 (1)
O(12)^iv—Ca(12)—O(32)^iv	55.6 (3)	I(12)^xvi—Ca(21)—O(41)^xvi	29 (1)
O(12)^iv—Ca(12)—O(32)^viii	73.0 (3)	O(41)—Ca(21)—O(41)^xvi	13 (2)
O(12)^viii—Ca(12)—O(12)	71.3 (3)	O(41)^xvi—Ca(21)—O(41)	13 (2)
O(12)^viii—Ca(12)—O(12)^iv	71.3 (3)	O(12)^xv—Ca(22)—O(22)	109.6 (3)
O(12)^viii—Ca(12)—O(22)^ix	154.3 (3)	O(12)^xv—Ca(22)—O(31)^xx	85.4 (5)
O(12)^viii—Ca(12)—O(22)^x	126.1 (3)	O(12)^xv—Ca(22)—O(32)^xviii	89.2 (4)
O(12)^viii—Ca(12)—O(22)^xi	95.2 (3)	O(12)^xv—Ca(22)—O(32)^xvii	72.7 (4)
O(12)^viii—Ca(12)—O(32)	73.0 (3)	O(12)^xv—Ca(22)—O(33)^xxi	77.7 (4)
O(12)^viii—Ca(12)—O(32)^iv	122.8 (3)	O(12)^xv—Ca(22)—O(42)^xxii	143 (1)
O(12)^viii—Ca(12)—O(32)^viii	55.6 (3)	O(22)—Ca(22)—O(31)^xx	73.2 (3)
O(22)^ix—Ca(12)—O(22)^x	74.9 (3)	O(22)—Ca(22)—O(32)^xviii	70.3 (3)
O(22)^ix—Ca(12)—O(22)^xi	74.9 (3)	O(22)—Ca(22)—O(32)^xvii	149.3 (3)
O(22)^ix—Ca(12)—O(32)	81.3 (3)	O(22)—Ca(22)—O(33)^xxi	155.2 (3)
O(22)^ix—Ca(12)—O(32)^iv	70.5 (3)	O(22)—Ca(22)—O(42)^xxii	103.1 (2)
O(22)^ix—Ca(12)—O(32)^viii	142.0 (4)	O(31)^xx—Ca(22)—O(32)^xviii	138.7 (3)
O(22)^x—Ca(12)—O(22)^ix	74.9 (3)	O(31)^xx—Ca(22)—O(32)^xvii	136.6 (4)
O(22)^x—Ca(12)—O(22)^xi	74.9 (3)	O(31)^xx—Ca(22)—O(33)^xxi	84.2 (4)
O(22)^x—Ca(12)—O(32)	142.0 (4)	O(31)^xx—Ca(22)—O(42)^xxii	89 (2)
O(22)^x—Ca(12)—O(32)^iv	81.3 (3)	O(32)^xviii—Ca(22)—O(32)^xvii	79.2 (3)
O(22)^x—Ca(12)—O(32)^viii	70.5 (3)	O(32)^xviii—Ca(22)—O(33)^xxi	134.3 (4)
O(22)^xi—Ca(12)—O(22)^ix	74.9 (3)	O(32)^xviii—Ca(22)—O(42)^xxii	118 (2)
O(22)^xi—Ca(12)—O(22)^x	74.9 (3)	O(32)^xvii—Ca(22)—O(32)^xviii	79.2 (3)
O(22)^xi—Ca(12)—O(32)	70.5 (3)	O(32)^xvii—Ca(22)—O(33)^xxi	55.1 (3)
O(22)^xi—Ca(12)—O(32)^iv	142.0 (3)	O(32)^xvii—Ca(22)—O(42)^xxii	88 (1)
O(22)^xi—Ca(12)—O(32)^viii	81.3 (3)	O(33)^xxi—Ca(22)—O(42)^xxii	66 (1)
O(32)—Ca(12)—O(32)^iv	118.0 (4)

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

Experimental details

Crystal data
Chemical formula	[Ca₁₅(PO₄)₉IO]
M_r	1598.8
Crystal system, space group	Hexagonal, P6₃/m
Temperature (K)	293
a, c (Å)	9.567 (1), 20.754 (2)
V (Å³)	1645.07
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	3.89
Crystal size (mm)	0.18 × 0.03 × 0.03

Data collection
Diffractometer	STOE IPDS diffractometer
Absorption correction	Numerical from crystal shape
T_min, T_max	0.859, 0.917
No. of measured, independent and observed [I > 2σ(I)] reflections	878, 878, 419
R_int	0.084
θ_max (°)	23.9
(sin θ/λ)_max (Å⁻¹)	0.570

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.045, 0.055, 1.01
No. of reflections	878
No. of parameters	72
No. of restraints	?
Δρ_max, Δρ_min (e Å⁻³)	2.50, −2.48

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