The coordination complex structures and hydrogen bonding in the three-dimensional alkaline earth metal salts (Mg, Ca, Sr and Ba) of (4-amino­phenyl)arsonic acid

(4-Amino­phen­yl)arsonic acid (p-arsanilic acid) is used as an anti­helminth in veterinary applications and was earlier used in the monosodium salt dihydrate form as the anti­syphilitic drug atoxyl. Examples of complexes with this acid are rare. The structures of the alkaline earth metal (Mg, Ca, Sr and Ba) complexes with (4-amino­phen­yl)arsonic acid (p-arsanilic acid) have been determined, viz. hexa­aqua­magnesium bis­[hydrogen (4-amino­phen­yl)arsonate] tetra­hydrate, [Mg(H₂O)₆](C₆H₇AsNO₃)·4H₂O, (I), catena-poly[[[di­aqua­calcium]-bis­[μ₂-hydrogen (4-amino­phen­yl)arsonato-κ²O:O′]-[di­aqua­calcium]-bis­[μ₂-hydrogen (4-amino­phen­yl)arsonato-κ²O:O]] dihydrate], {[Ca(C₆H₇AsNO₃)₂(H₂O)₂]·2H₂O}_n, (II), catena-poly[[tri­aqua­strontium]-bis­[μ₂-hydrogen (4-amino­phen­yl)arsonato-κ²O:O′]], [Sr(C₆H₇AsNO₃)₂(H₂O)₃]_n, (III), and catena-poly[[tri­aqua­barium]-bis­[μ₂-hy­drogen (4-amino­phen­yl)arsonato-κ²O:O′]], [Ba(C₆H₇AsNO₃)₂(H₂O)₃]_n, (IV). In the structure of magnesium salt (I), the centrosymmetric octa­hedral [Mg(H₂O)₆]²⁺ cation, the two hydrogen p-arsanilate anions and the four water mol­ecules of solvation form a three-dimensional network structure through inter-species O—H and N—H hydrogen-bonding inter­actions with water and arsonate O-atom and amine N-atom acceptors. In one-dimensional coordination polymer (II), the distorted octa­hedral CaO₆ coordination polyhedron comprises two trans-related water mol­ecules and four arsonate O-atom donors from bridging hydrogen arsanilate ligands. One bridging extension is four-membered via a single O atom and the other is eight-membered via O:O′-bridging, both across inversion centres, giving a chain coordination polymer extending along the [100] direction. Extensive hydrogen-bonding involving O—H...O, O—H...N and N—H...O inter­actions gives an overall three-dimensional structure. The structures of the polymeric Sr and Ba complexes (III) and (IV), respectively, are isotypic and are based on irregular MO₇ coordination polyhedra about the M²⁺ centres, which lie on twofold rotation axes along with one of the coordinated water mol­ecules. The coordination centres are linked through inversion-related arsonate O:O′-bridges, giving eight-membered ring motifs and forming coordination polymeric chains extending along the [100] direction. Inter-chain N—H...O and O—H...O hydrogen-bonding inter­actions extend the structures into three dimensions and the crystal packing includes π–π ring inter­actions [minimum ring centroid separations = 3.4666 (17) Å for (III) and 3.4855 (8) Å for (IV)].

Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2015 for (I); CrysAlis PRO (Rigaku OD, 2015) for (II), (III), (IV). For all compounds, cell refinement: CrysAlis PRO (Rigaku OD, 2015); data reduction: CrysAlis PRO (Rigaku OD, 2015); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: PLATON (Spek, 2009).

(I) Hexaaquamagnesium bis[hydrogen (4-aminophenyl)arsonate] tetrahydrate

Crystal data

[Mg(H2O)6](C6H7AsNO3)·4H2O	F(000) = 652
Mr = 636.56	Dx = 1.680 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3242 reflections
a = 15.1693 (6) Å	θ = 3.6–29.1°
b = 6.7367 (2) Å	µ = 2.75 mm^−1
c = 12.9532 (4) Å	T = 200 K
β = 108.033 (4)°	Prism, colourless
V = 1258.68 (7) Å^3	0.35 × 0.18 × 0.10 mm
Z = 2

Data collection

Oxford Diffraction Gemini-S CCD-detector diffractometer	2466 independent reflections
Radiation source: Enhance (Mo) X-ray source	2149 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
Detector resolution: 16.077 pixels mm^-1	θmax = 26.0°, θmin = 3.3°
ω scans	h = −18→18
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015)	k = −8→8
Tmin = 0.700, Tmax = 0.980	l = −15→15
8901 measured reflections

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.12	w = 1/[σ^2(Fo^2) + (0.0344P)^2 + 0.0883P] where P = (Fo^2 + 2Fc^2)/3
2466 reflections	(Δ/σ)max = 0.001
190 parameters	Δρmax = 0.40 e Å^−3
13 restraints	Δρmin = −0.64 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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
As1	0.23165 (2)	0.74327 (3)	0.60063 (2)	0.0166 (1)
O11	0.29867 (12)	0.8873 (2)	0.69756 (12)	0.0246 (5)
O12	0.26694 (12)	0.5094 (2)	0.60663 (12)	0.0236 (5)
O13	0.23879 (12)	0.8264 (2)	0.47619 (12)	0.0244 (5)
N4	−0.17769 (16)	0.7891 (3)	0.56343 (19)	0.0242 (7)
C1	0.10489 (18)	0.7641 (3)	0.59183 (19)	0.0186 (7)
C2	0.07751 (19)	0.7930 (4)	0.6839 (2)	0.0258 (8)
C3	−0.0154 (2)	0.7997 (4)	0.6747 (2)	0.0278 (8)
C4	−0.08290 (19)	0.7765 (3)	0.5742 (2)	0.0206 (7)
C5	−0.0548 (2)	0.7492 (3)	0.4821 (2)	0.0230 (8)
C6	0.0379 (2)	0.7422 (3)	0.4915 (2)	0.0218 (8)
Mg1	0.50000	0.50000	0.50000	0.0192 (3)
O1W	0.44254 (13)	0.4488 (3)	0.62346 (13)	0.0264 (5)
O2W	0.61417 (14)	0.3374 (3)	0.58760 (13)	0.0305 (6)
O3W	0.56172 (16)	0.7579 (2)	0.57476 (16)	0.0308 (7)
O4W	0.73459 (16)	0.7514 (2)	0.73245 (16)	0.0294 (7)
O5W	0.45949 (14)	1.0160 (3)	0.66270 (14)	0.0283 (6)
H2	0.12280	0.80820	0.75290	0.0310*
H3	−0.03370	0.82040	0.73770	0.0330*
H5	−0.10000	0.73540	0.41280	0.0280*
H6	0.05640	0.72220	0.42850	0.0260*
H13	0.2204 (19)	0.945 (3)	0.462 (2)	0.0370*
H41	−0.193 (2)	0.772 (3)	0.6215 (19)	0.0290*
H42	−0.2074 (19)	0.711 (3)	0.5111 (18)	0.0290*
H11W	0.3843 (13)	0.463 (4)	0.615 (2)	0.0400*
H12W	0.4704 (19)	0.481 (4)	0.6882 (15)	0.0400*
H21W	0.641 (2)	0.345 (4)	0.6574 (14)	0.0460*
H22W	0.6573 (19)	0.286 (4)	0.569 (3)	0.0460*
H31W	0.6181 (16)	0.761 (4)	0.623 (2)	0.0460*
H32W	0.5287 (19)	0.852 (3)	0.592 (2)	0.0460*
H41W	0.729 (2)	0.639 (3)	0.760 (2)	0.0440*
H42W	0.738 (2)	0.839 (3)	0.7823 (19)	0.0440*
H51W	0.4052 (14)	0.979 (4)	0.666 (2)	0.0420*
H52W	0.457 (2)	1.135 (3)	0.645 (2)	0.0420*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
As1	0.0139 (2)	0.0182 (2)	0.0174 (2)	0.0013 (1)	0.0043 (1)	0.0003 (1)
O11	0.0234 (11)	0.0262 (8)	0.0215 (8)	−0.0038 (7)	0.0030 (7)	−0.0036 (7)
O12	0.0209 (10)	0.0188 (8)	0.0305 (9)	0.0025 (7)	0.0069 (7)	0.0011 (7)
O13	0.0278 (11)	0.0250 (8)	0.0232 (9)	0.0068 (8)	0.0122 (8)	0.0044 (7)
N4	0.0171 (13)	0.0292 (10)	0.0275 (12)	−0.0008 (9)	0.0087 (10)	−0.0004 (9)
C1	0.0142 (14)	0.0191 (11)	0.0222 (12)	0.0018 (9)	0.0052 (10)	0.0021 (8)
C2	0.0208 (16)	0.0369 (13)	0.0180 (12)	0.0028 (11)	0.0037 (11)	−0.0006 (10)
C3	0.0264 (17)	0.0387 (13)	0.0203 (12)	0.0041 (12)	0.0103 (12)	0.0017 (11)
C4	0.0192 (15)	0.0168 (10)	0.0261 (13)	0.0017 (10)	0.0074 (11)	0.0024 (9)
C5	0.0189 (16)	0.0275 (13)	0.0204 (12)	0.0003 (10)	0.0031 (11)	−0.0028 (9)
C6	0.0224 (16)	0.0253 (12)	0.0183 (12)	0.0006 (10)	0.0070 (11)	−0.0045 (9)
Mg1	0.0172 (7)	0.0225 (5)	0.0180 (5)	0.0019 (5)	0.0056 (5)	0.0000 (4)
O1W	0.0199 (11)	0.0403 (9)	0.0197 (8)	0.0020 (9)	0.0073 (8)	−0.0018 (8)
O2W	0.0252 (12)	0.0448 (11)	0.0199 (9)	0.0172 (9)	0.0048 (8)	−0.0008 (8)
O3W	0.0246 (13)	0.0304 (10)	0.0352 (11)	0.0010 (8)	0.0060 (9)	−0.0106 (8)
O4W	0.0359 (14)	0.0277 (10)	0.0273 (10)	−0.0049 (8)	0.0136 (10)	−0.0021 (7)
O5W	0.0240 (12)	0.0257 (9)	0.0347 (10)	0.0002 (8)	0.0082 (8)	0.0030 (8)

Geometric parameters (Å, º)

Mg1—O1W	2.0734 (18)	O4W—H41W	0.85 (2)
Mg1—O2W	2.066 (2)	O4W—H42W	0.86 (2)
Mg1—O3W	2.0668 (16)	O5W—H51W	0.87 (2)
Mg1—O1W^i	2.0734 (18)	O5W—H52W	0.83 (2)
Mg1—O2W^i	2.066 (2)	N4—C4	1.404 (4)
Mg1—O3W^i	2.0668 (16)	N4—H41	0.86 (3)
As1—O11	1.6617 (15)	N4—H42	0.87 (2)
As1—O12	1.6581 (14)	C1—C6	1.388 (4)
As1—O13	1.7412 (15)	C1—C2	1.393 (4)
As1—C1	1.896 (3)	C2—C3	1.378 (4)
O13—H13	0.85 (2)	C3—C4	1.394 (4)
O1W—H12W	0.84 (2)	C4—C5	1.398 (4)
O1W—H11W	0.86 (2)	C5—C6	1.374 (4)
O2W—H21W	0.871 (18)	C2—H2	0.9500
O2W—H22W	0.84 (3)	C3—H3	0.9500
O3W—H32W	0.88 (2)	C5—H5	0.9500
O3W—H31W	0.89 (3)	C6—H6	0.9500
O11—As1—O12	113.97 (8)	H21W—O2W—H22W	100 (3)
O11—As1—O13	108.23 (7)	Mg1—O3W—H32W	121.0 (18)
O11—As1—C1	111.97 (9)	H31W—O3W—H32W	108 (2)
O12—As1—O13	103.73 (7)	Mg1—O3W—H31W	123.1 (17)
O12—As1—C1	112.33 (9)	H41W—O4W—H42W	107 (2)
O13—As1—C1	105.85 (9)	H51W—O5W—H52W	109 (3)
O1W^i—Mg1—O3W	89.08 (8)	C4—N4—H41	117 (2)
O2W^i—Mg1—O3W	89.59 (8)	H41—N4—H42	113 (2)
O3W—Mg1—O3W^i	180.00	C4—N4—H42	108 (2)
O1W^i—Mg1—O2W^i	88.24 (8)	C2—C1—C6	119.4 (3)
O1W^i—Mg1—O3W^i	90.92 (8)	As1—C1—C6	118.9 (2)
O2W^i—Mg1—O3W^i	90.41 (8)	As1—C1—C2	121.65 (19)
O1W^i—Mg1—O2W	91.76 (8)	C1—C2—C3	119.9 (2)
O1W—Mg1—O2W	88.24 (8)	C2—C3—C4	120.9 (2)
O1W—Mg1—O3W	90.92 (8)	N4—C4—C3	121.3 (2)
O1W—Mg1—O1W^i	180.00	C3—C4—C5	118.8 (3)
O1W—Mg1—O2W^i	91.76 (8)	N4—C4—C5	119.8 (2)
O1W—Mg1—O3W^i	89.08 (8)	C4—C5—C6	120.2 (2)
O2W—Mg1—O3W	90.41 (8)	C1—C6—C5	120.8 (2)
O2W—Mg1—O2W^i	180.00	C3—C2—H2	120.00
O2W—Mg1—O3W^i	89.59 (8)	C1—C2—H2	120.00
As1—O13—H13	113.2 (18)	C2—C3—H3	120.00
Mg1—O1W—H11W	122.9 (17)	C4—C3—H3	120.00
H11W—O1W—H12W	106 (3)	C6—C5—H5	120.00
Mg1—O1W—H12W	121.6 (19)	C4—C5—H5	120.00
Mg1—O2W—H21W	125.6 (19)	C1—C6—H6	120.00
Mg1—O2W—H22W	131 (2)	C5—C6—H6	120.00
O11—As1—C1—C2	−34.6 (2)	As1—C1—C6—C5	177.68 (16)
O11—As1—C1—C6	147.97 (16)	C2—C1—C6—C5	0.2 (3)
O12—As1—C1—C2	95.2 (2)	C1—C2—C3—C4	0.5 (4)
O12—As1—C1—C6	−82.29 (18)	C2—C3—C4—N4	−178.0 (2)
O13—As1—C1—C2	−152.29 (18)	C2—C3—C4—C5	−1.0 (4)
O13—As1—C1—C6	30.24 (18)	N4—C4—C5—C6	178.20 (19)
As1—C1—C2—C3	−177.5 (2)	C3—C4—C5—C6	1.1 (3)
C6—C1—C2—C3	0.0 (4)	C4—C5—C6—C1	−0.7 (3)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O13—H13···N4^ii	0.85 (2)	1.90 (2)	2.745 (3)	177 (3)
N4—H41···O4W^iii	0.86 (3)	2.07 (3)	2.904 (3)	164 (3)
N4—H42···O12^iv	0.87 (2)	2.12 (2)	2.980 (3)	172 (2)
O1W—H11W···O12	0.86 (2)	1.78 (2)	2.636 (3)	175 (2)
O1W—H12W···O5W^v	0.84 (2)	1.91 (2)	2.745 (2)	172 (3)
O2W—H21W···O11^v	0.87 (2)	1.84 (2)	2.707 (2)	174 (2)
O2W—H22W···O13^i	0.84 (3)	1.99 (3)	2.831 (3)	178 (3)
O3W—H31W···O4W	0.89 (3)	1.89 (3)	2.781 (3)	175 (3)
O3W—H32W···O5W	0.88 (2)	1.94 (3)	2.796 (3)	165 (2)
O4W—H41W···O11^v	0.85 (2)	1.87 (2)	2.716 (2)	172 (3)
O4W—H42W···O12^vi	0.86 (2)	1.86 (2)	2.720 (2)	173 (3)
O5W—H51W···O11	0.87 (2)	1.89 (2)	2.755 (3)	170 (2)
O5W—H52W···O1W^vii	0.83 (2)	2.14 (2)	2.957 (3)	170 (3)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y+2, −z+1; (iii) x−1, y, z; (iv) −x, −y+1, −z+1; (v) −x+1, y−1/2, −z+3/2; (vi) −x+1, y+1/2, −z+3/2; (vii) x, y+1, z.

(II) catena-Poly[[[diaquacalcium]-bis[µ₂-hydrogen (4-aminophenyl)arsonato-κ²O:O']-[diaquacalcium]-bis[µ₂-hydrogen (4-aminophenyl)arsonato-κ²O:O]] dihydrate]

Crystal data

[Ca(C6H7AsNO3)2(H2O)2]·2H2O	Z = 2
Mr = 544.24	F(000) = 548
Triclinic, P1	Dx = 1.890 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.001 (5) Å	Cell parameters from 2319 reflections
b = 9.672 (5) Å	θ = 3.7–29.1°
c = 11.756 (5) Å	µ = 3.82 mm^−1
α = 77.096 (5)°	T = 200 K
β = 74.096 (5)°	Needle, colourless
γ = 82.236 (5)°	0.35 × 0.11 × 0.10 mm
V = 956.4 (8) Å^3

Data collection

Oxford Diffraction Gemini-S CCD-detector diffractometer	3744 independent reflections
Radiation source: Enhance (Mo) X-ray source	3276 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
Detector resolution: 16.077 pixels mm^-1	θmax = 26.0°, θmin = 3.3°
ω scans	h = −11→11
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015)	k = −11→11
Tmin = 0.931, Tmax = 0.980	l = −11→14
6921 measured reflections

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.068	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0206P)^2 + 0.3783P] where P = (Fo^2 + 2Fc^2)/3
3744 reflections	(Δ/σ)max < 0.001
286 parameters	Δρmax = 0.55 e Å^−3
14 restraints	Δρmin = −0.47 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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
As1A	0.46094 (3)	0.29369 (3)	0.70142 (3)	0.0151 (1)
As1B	0.05599 (3)	0.77612 (3)	0.30427 (3)	0.0150 (1)
Ca1	0.21559 (7)	0.47820 (7)	0.49139 (5)	0.0163 (2)
O1W	0.2142 (3)	0.6294 (3)	0.6273 (3)	0.0385 (10)
O2W	0.2504 (3)	0.2937 (3)	0.3844 (2)	0.0337 (9)
O11A	0.3299 (2)	0.3106 (2)	0.62105 (19)	0.0212 (7)
O11B	0.0283 (2)	0.6219 (2)	0.40158 (19)	0.0188 (6)
O12A	0.5836 (2)	0.4184 (2)	0.65510 (19)	0.0237 (7)
O12B	0.1482 (2)	0.8895 (2)	0.3433 (2)	0.0215 (7)
O13A	0.5597 (2)	0.1296 (2)	0.6925 (2)	0.0245 (7)
O13B	−0.1207 (2)	0.8695 (2)	0.3001 (2)	0.0210 (7)
N4A	0.1055 (3)	0.1983 (3)	1.2273 (3)	0.0280 (10)
N4B	0.3873 (3)	0.6567 (4)	−0.1903 (3)	0.0316 (11)
C1A	0.3520 (3)	0.2727 (3)	0.8657 (3)	0.0174 (9)
C1B	0.1555 (3)	0.7413 (3)	0.1487 (3)	0.0175 (9)
C2A	0.2011 (3)	0.3329 (4)	0.8981 (3)	0.0214 (10)
C2B	0.2238 (3)	0.6061 (3)	0.1366 (3)	0.0193 (10)
C3A	0.1191 (3)	0.3081 (4)	1.0179 (3)	0.0219 (10)
C3B	0.3031 (3)	0.5791 (4)	0.0248 (3)	0.0224 (10)
C4A	0.1858 (4)	0.2232 (4)	1.1056 (3)	0.0211 (10)
C4B	0.3143 (4)	0.6866 (4)	−0.0779 (3)	0.0234 (10)
C5A	0.3378 (4)	0.1650 (4)	1.0731 (3)	0.0237 (10)
C5B	0.2442 (4)	0.8224 (4)	−0.0651 (3)	0.0233 (10)
C6A	0.4189 (4)	0.1893 (4)	0.9545 (3)	0.0219 (10)
C6B	0.1668 (3)	0.8504 (4)	0.0465 (3)	0.0220 (10)
O3W	0.1947 (3)	0.9169 (3)	0.5593 (2)	0.0356 (9)
O4W	0.4898 (3)	−0.1005 (3)	0.6212 (3)	0.0354 (9)
H2A	0.15470	0.39070	0.83840	0.0260*
H2B	0.21590	0.53190	0.20580	0.0230*
H3A	0.01610	0.34950	1.04030	0.0260*
H3B	0.35060	0.48650	0.01740	0.0270*
H5A	0.38500	0.10860	1.13290	0.0280*
H5B	0.25020	0.89610	−0.13440	0.0280*
H6A	0.52240	0.14880	0.93250	0.0260*
H6B	0.12120	0.94340	0.05430	0.0260*
H11W	0.273 (4)	0.622 (5)	0.679 (3)	0.0580*
H12W	0.202 (5)	0.723 (2)	0.600 (4)	0.0580*
H13A	0.660 (2)	0.135 (4)	0.680 (3)	0.0370*
H13B	−0.194 (3)	0.810 (3)	0.319 (3)	0.0310*
H21W	0.200 (4)	0.270 (4)	0.340 (3)	0.0510*
H22W	0.325 (3)	0.227 (3)	0.393 (4)	0.0510*
H41A	0.121 (4)	0.109 (2)	1.263 (3)	0.0340*
H41B	0.459 (3)	0.587 (3)	−0.192 (3)	0.0380*
H42A	0.008 (2)	0.230 (4)	1.234 (3)	0.0340*
H42B	0.421 (4)	0.731 (3)	−0.241 (3)	0.0380*
H31W	0.159 (4)	0.984 (4)	0.602 (3)	0.0530*
H32W	0.172 (4)	0.934 (5)	0.488 (2)	0.0530*
H41W	0.415 (4)	−0.087 (5)	0.585 (3)	0.0530*
H42W	0.511 (5)	−0.023 (3)	0.641 (4)	0.0530*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
As1A	0.0135 (2)	0.0163 (2)	0.0145 (2)	−0.0032 (1)	−0.0032 (1)	−0.0001 (1)
As1B	0.0142 (2)	0.0138 (2)	0.0154 (2)	−0.0020 (1)	−0.0030 (1)	−0.0003 (1)
Ca1	0.0148 (3)	0.0169 (3)	0.0157 (3)	−0.0035 (3)	−0.0033 (3)	0.0008 (3)
O1W	0.0565 (18)	0.0258 (15)	0.0412 (17)	0.0004 (14)	−0.0250 (14)	−0.0096 (14)
O2W	0.0362 (15)	0.0327 (16)	0.0398 (16)	0.0034 (12)	−0.0159 (13)	−0.0184 (13)
O11A	0.0198 (11)	0.0229 (13)	0.0203 (12)	−0.0042 (10)	−0.0078 (9)	0.0016 (10)
O11B	0.0148 (10)	0.0176 (12)	0.0198 (11)	−0.0042 (9)	−0.0027 (9)	0.0043 (10)
O12A	0.0228 (11)	0.0252 (13)	0.0217 (12)	−0.0131 (10)	−0.0002 (10)	−0.0017 (11)
O12B	0.0172 (11)	0.0219 (13)	0.0276 (13)	−0.0032 (9)	−0.0079 (10)	−0.0055 (11)
O13A	0.0179 (11)	0.0204 (13)	0.0345 (14)	0.0014 (10)	−0.0064 (11)	−0.0061 (11)
O13B	0.0162 (11)	0.0176 (12)	0.0281 (13)	−0.0025 (9)	−0.0069 (10)	−0.0001 (10)
N4A	0.0315 (16)	0.0289 (18)	0.0184 (16)	−0.0068 (15)	0.0017 (13)	−0.0011 (14)
N4B	0.0362 (18)	0.032 (2)	0.0212 (17)	−0.0058 (15)	0.0028 (14)	−0.0046 (15)
C1A	0.0182 (15)	0.0179 (17)	0.0147 (16)	−0.0065 (13)	−0.0021 (13)	0.0002 (13)
C1B	0.0159 (15)	0.0203 (17)	0.0160 (16)	−0.0030 (13)	−0.0040 (13)	−0.0018 (14)
C2A	0.0198 (16)	0.0227 (18)	0.0219 (18)	−0.0018 (14)	−0.0082 (14)	−0.0010 (15)
C2B	0.0227 (16)	0.0168 (17)	0.0177 (17)	−0.0054 (14)	−0.0045 (14)	−0.0002 (14)
C3A	0.0128 (15)	0.0235 (19)	0.0276 (19)	−0.0033 (13)	−0.0004 (14)	−0.0061 (16)
C3B	0.0217 (16)	0.0190 (18)	0.0285 (19)	−0.0033 (14)	−0.0084 (15)	−0.0054 (15)
C4A	0.0257 (17)	0.0201 (18)	0.0164 (17)	−0.0094 (14)	0.0005 (14)	−0.0040 (14)
C4B	0.0197 (16)	0.031 (2)	0.0212 (18)	−0.0115 (15)	−0.0040 (14)	−0.0045 (16)
C5A	0.0262 (17)	0.0226 (19)	0.0219 (18)	−0.0019 (15)	−0.0100 (15)	0.0014 (15)
C5B	0.0292 (18)	0.0210 (18)	0.0160 (17)	−0.0047 (15)	−0.0057 (14)	0.0056 (15)
C6A	0.0183 (16)	0.0227 (18)	0.0243 (18)	−0.0020 (14)	−0.0064 (14)	−0.0021 (15)
C6B	0.0226 (16)	0.0167 (17)	0.0250 (18)	−0.0019 (14)	−0.0064 (14)	0.0002 (15)
O3W	0.0452 (16)	0.0310 (16)	0.0298 (16)	0.0053 (13)	−0.0086 (13)	−0.0104 (13)
O4W	0.0402 (15)	0.0256 (15)	0.0433 (17)	−0.0040 (13)	−0.0149 (13)	−0.0067 (13)

Geometric parameters (Å, º)

Ca1—O1W	2.392 (3)	N4B—C4B	1.380 (5)
Ca1—O2W	2.345 (3)	N4A—H42A	0.88 (2)
Ca1—O11A	2.306 (2)	N4A—H41A	0.88 (2)
Ca1—O11B	2.361 (2)	N4B—H41B	0.87 (3)
Ca1—O11B^i	2.420 (2)	N4B—H42B	0.86 (3)
Ca1—O12A^ii	2.291 (2)	C1A—C6A	1.393 (5)
As1A—O11A	1.673 (2)	C1A—C2A	1.390 (4)
As1A—O12A	1.645 (2)	C1B—C6B	1.401 (5)
As1A—O13A	1.721 (2)	C1B—C2B	1.388 (4)
As1A—C1A	1.890 (3)	C2A—C3A	1.383 (5)
As1B—O11B	1.667 (2)	C2B—C3B	1.376 (5)
As1B—O12B	1.668 (2)	C3A—C4A	1.388 (5)
As1B—O13B	1.727 (2)	C3B—C4B	1.396 (5)
As1B—C1B	1.886 (3)	C4A—C5A	1.392 (5)
O1W—H12W	0.89 (2)	C4B—C5B	1.399 (6)
O1W—H11W	0.90 (4)	C5A—C6A	1.369 (5)
O2W—H22W	0.88 (3)	C5B—C6B	1.374 (5)
O2W—H21W	0.86 (4)	C2A—H2A	0.9500
O13A—H13A	0.88 (2)	C2B—H2B	0.9500
O13B—H13B	0.88 (3)	C3A—H3A	0.9500
O3W—H31W	0.88 (4)	C3B—H3B	0.9500
O3W—H32W	0.89 (3)	C5A—H5A	0.9500
O4W—H42W	0.89 (4)	C5B—H5B	0.9500
O4W—H41W	0.87 (4)	C6A—H6A	0.9500
N4A—C4A	1.398 (5)	C6B—H6B	0.9500
O11A—As1A—O12A	114.52 (10)	C4A—N4A—H41A	112 (2)
O11A—As1A—O13A	106.16 (10)	H41A—N4A—H42A	115 (3)
O11A—As1A—C1A	107.43 (11)	C4A—N4A—H42A	109 (2)
O12A—As1A—O13A	109.97 (10)	C4B—N4B—H42B	112 (2)
O12A—As1A—C1A	114.58 (12)	H41B—N4B—H42B	111 (3)
O13A—As1A—C1A	103.28 (12)	C4B—N4B—H41B	116 (2)
O11B—As1B—O12B	114.80 (10)	C2A—C1A—C6A	119.5 (3)
O11B—As1B—O13B	109.59 (10)	As1A—C1A—C2A	120.2 (2)
O11B—As1B—C1B	109.58 (12)	As1A—C1A—C6A	120.2 (2)
O12B—As1B—O13B	102.37 (10)	As1B—C1B—C6B	121.2 (2)
O12B—As1B—C1B	111.56 (12)	C2B—C1B—C6B	119.8 (3)
O13B—As1B—C1B	108.58 (12)	As1B—C1B—C2B	119.0 (2)
O1W—Ca1—O2W	166.97 (10)	C1A—C2A—C3A	119.5 (3)
O1W—Ca1—O11A	83.52 (9)	C1B—C2B—C3B	120.3 (3)
O1W—Ca1—O11B	95.61 (9)	C2A—C3A—C4A	120.6 (3)
O1W—Ca1—O11B^i	97.05 (9)	C2B—C3B—C4B	120.6 (3)
O1W—Ca1—O12A^ii	93.82 (9)	N4A—C4A—C3A	121.5 (3)
O2W—Ca1—O11A	83.57 (8)	C3A—C4A—C5A	119.7 (3)
O2W—Ca1—O11B	97.20 (8)	N4A—C4A—C5A	118.8 (3)
O2W—Ca1—O11B^i	84.13 (8)	N4B—C4B—C3B	120.1 (4)
O2W—Ca1—O12A^ii	87.99 (8)	C3B—C4B—C5B	118.9 (3)
O11A—Ca1—O11B	162.13 (8)	N4B—C4B—C5B	121.0 (3)
O11A—Ca1—O11B^i	87.66 (7)	C4A—C5A—C6A	119.7 (3)
O11A—Ca1—O12A^ii	105.49 (7)	C4B—C5B—C6B	120.8 (3)
O11B—Ca1—O11B^i	74.70 (7)	C1A—C6A—C5A	121.0 (3)
O11B—Ca1—O12A^ii	92.38 (7)	C1B—C6B—C5B	119.7 (3)
O11B^i—Ca1—O12A^ii	163.83 (8)	C1A—C2A—H2A	120.00
As1A—O11A—Ca1	141.02 (11)	C3A—C2A—H2A	120.00
As1B—O11B—Ca1	126.08 (10)	C1B—C2B—H2B	120.00
As1B—O11B—Ca1^i	127.68 (10)	C3B—C2B—H2B	120.00
Ca1—O11B—Ca1^i	105.30 (8)	C4A—C3A—H3A	120.00
As1A—O12A—Ca1^ii	148.32 (12)	C2A—C3A—H3A	120.00
H11W—O1W—H12W	104 (4)	C2B—C3B—H3B	120.00
Ca1—O1W—H11W	130 (3)	C4B—C3B—H3B	120.00
Ca1—O1W—H12W	117 (3)	C4A—C5A—H5A	120.00
Ca1—O2W—H21W	134 (3)	C6A—C5A—H5A	120.00
Ca1—O2W—H22W	118 (2)	C6B—C5B—H5B	120.00
H21W—O2W—H22W	108 (3)	C4B—C5B—H5B	120.00
As1A—O13A—H13A	111 (3)	C1A—C6A—H6A	120.00
As1B—O13B—H13B	110 (2)	C5A—C6A—H6A	119.00
H31W—O3W—H32W	115 (4)	C5B—C6B—H6B	120.00
H41W—O4W—H42W	115 (4)	C1B—C6B—H6B	120.00
O12A—As1A—O11A—Ca1	−20.6 (2)	O12A^ii—Ca1—O11B—As1B	−20.34 (14)
O13A—As1A—O11A—Ca1	−142.16 (17)	O12A^ii—Ca1—O11B—Ca1^i	170.13 (8)
C1A—As1A—O11A—Ca1	107.86 (19)	O1W—Ca1—O11B^i—As1B^i	−96.79 (15)
O11A—As1A—O12A—Ca1^ii	−67.3 (2)	O1W—Ca1—O11B^i—Ca1^i	93.92 (10)
O13A—As1A—O12A—Ca1^ii	52.2 (2)	O2W—Ca1—O11B^i—As1B^i	70.16 (14)
C1A—As1A—O12A—Ca1^ii	167.9 (2)	O2W—Ca1—O11B^i—Ca1^i	−99.14 (9)
O11A—As1A—C1A—C2A	−28.5 (3)	O11A—Ca1—O11B^i—As1B^i	−13.62 (14)
O11A—As1A—C1A—C6A	147.5 (3)	O11A—Ca1—O11B^i—Ca1^i	177.09 (9)
O12A—As1A—C1A—C2A	100.0 (3)	O11B—Ca1—O11B^i—As1B^i	169.30 (15)
O12A—As1A—C1A—C6A	−84.1 (3)	O11B—Ca1—O11B^i—Ca1^i	0.00 (8)
O13A—As1A—C1A—C2A	−140.4 (3)	O1W—Ca1—O12A^ii—As1A^ii	−4.1 (2)
O13A—As1A—C1A—C6A	35.5 (3)	O2W—Ca1—O12A^ii—As1A^ii	−171.2 (2)
O12B—As1B—O11B—Ca1	−46.35 (16)	O11A—Ca1—O12A^ii—As1A^ii	−88.4 (2)
O12B—As1B—O11B—Ca1^i	120.84 (13)	O11B—Ca1—O12A^ii—As1A^ii	91.7 (2)
O13B—As1B—O11B—Ca1	−160.87 (12)	As1A—C1A—C2A—C3A	175.4 (3)
O13B—As1B—O11B—Ca1^i	6.33 (16)	C6A—C1A—C2A—C3A	−0.6 (5)
C1B—As1B—O11B—Ca1	80.09 (15)	As1A—C1A—C6A—C5A	−175.5 (3)
C1B—As1B—O11B—Ca1^i	−112.72 (15)	C2A—C1A—C6A—C5A	0.4 (5)
O11B—As1B—C1B—C2B	−14.6 (3)	As1B—C1B—C2B—C3B	−177.1 (2)
O11B—As1B—C1B—C6B	168.0 (2)	C6B—C1B—C2B—C3B	0.3 (4)
O12B—As1B—C1B—C2B	113.7 (2)	As1B—C1B—C6B—C5B	178.0 (3)
O12B—As1B—C1B—C6B	−63.7 (3)	C2B—C1B—C6B—C5B	0.6 (5)
O13B—As1B—C1B—C2B	−134.2 (2)	C1A—C2A—C3A—C4A	−0.4 (5)
O13B—As1B—C1B—C6B	48.3 (3)	C1B—C2B—C3B—C4B	−0.8 (5)
O1W—Ca1—O11A—As1A	−40.53 (19)	C2A—C3A—C4A—N4A	179.2 (3)
O2W—Ca1—O11A—As1A	137.75 (19)	C2A—C3A—C4A—C5A	1.4 (6)
O11B^i—Ca1—O11A—As1A	−137.90 (18)	C2B—C3B—C4B—N4B	−176.7 (3)
O12A^ii—Ca1—O11A—As1A	51.65 (19)	C2B—C3B—C4B—C5B	0.3 (5)
O1W—Ca1—O11B—As1B	73.73 (15)	N4A—C4A—C5A—C6A	−179.4 (3)
O1W—Ca1—O11B—Ca1^i	−95.79 (10)	C3A—C4A—C5A—C6A	−1.5 (6)
O2W—Ca1—O11B—As1B	−108.61 (14)	N4B—C4B—C5B—C6B	177.6 (3)
O2W—Ca1—O11B—Ca1^i	81.87 (9)	C3B—C4B—C5B—C6B	0.6 (5)
O11B^i—Ca1—O11B—As1B	169.52 (15)	C4A—C5A—C6A—C1A	0.6 (6)
O11B^i—Ca1—O11B—Ca1^i	0.00 (7)	C4B—C5B—C6B—C1B	−1.1 (5)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O13A—H13A···O12B^ii	0.88 (2)	1.67 (2)	2.534 (3)	169 (4)
O13B—H13B···O11A^i	0.88 (3)	1.70 (3)	2.578 (3)	170 (3)
N4A—H41A···O12B^iii	0.88 (2)	2.13 (2)	3.014 (4)	176 (4)
N4B—H42B···O4W^iv	0.86 (3)	2.05 (3)	2.901 (5)	172 (4)
O1W—H11W···N4B^v	0.90 (4)	2.17 (4)	3.048 (5)	166 (4)
O1W—H12W···O3W	0.89 (2)	1.83 (2)	2.712 (4)	171 (3)
O2W—H21W···N4A^vi	0.86 (4)	2.04 (4)	2.893 (4)	173 (4)
O2W—H22W···O4W^vii	0.88 (3)	1.92 (3)	2.785 (4)	168 (4)
O3W—H31W···O13B^viii	0.88 (4)	1.96 (4)	2.827 (4)	169 (4)
O3W—H32W···O12B	0.89 (3)	1.92 (3)	2.758 (4)	157 (4)
O4W—H41W···O3W^ix	0.87 (4)	2.08 (4)	2.915 (4)	160 (3)
O4W—H42W···O13A	0.89 (4)	1.86 (3)	2.748 (4)	176 (2)

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

(III) catena-Poly[[triaquastrontium]-bis[µ₂-hydrogen (4-aminophenyl)arsonato-κ²O:O']]

Crystal data

[Sr(C6H7AsNO3)2(H2O)3]	F(000) = 1128
Mr = 573.76	Dx = 2.166 Mg m^−3
Monoclinic, I2/a	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2ya	Cell parameters from 2201 reflections
a = 9.8935 (3) Å	θ = 3.6–29.0°
b = 7.5844 (3) Å	µ = 6.85 mm^−1
c = 23.6669 (9) Å	T = 200 K
β = 97.866 (3)°	Block, colourless
V = 1759.17 (11) Å^3	0.25 × 0.12 × 0.12 mm
Z = 4

Data collection

Oxford Diffraction Gemini-S CCD-detector diffractometer	1737 independent reflections
Radiation source: Enhance (Mo) X-ray source	1606 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
Detector resolution: 16.077 pixels mm^-1	θmax = 26.0°, θmin = 3.4°
ω scans	h = −12→12
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015)	k = −9→8
Tmin = 0.791, Tmax = 0.980	l = −29→26
3326 measured reflections

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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.051	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0188P)^2 + 2.3681P] where P = (Fo^2 + 2Fc^2)/3
1737 reflections	(Δ/σ)max = 0.001
137 parameters	Δρmax = 0.47 e Å^−3
7 restraints	Δρmin = −0.54 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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
Sr1	0.75000	0.28095 (5)	0.50000	0.0144 (1)
As1	0.44233 (2)	0.06077 (3)	0.41189 (1)	0.0131 (1)
O1W	0.5937 (2)	0.4181 (3)	0.56983 (10)	0.0265 (7)
O2W	0.75000	0.6274 (4)	0.50000	0.0384 (11)
O11	0.51439 (18)	0.2419 (2)	0.44227 (8)	0.0197 (6)
O12	0.31029 (18)	−0.0183 (3)	0.44109 (8)	0.0198 (6)
O13	0.56339 (18)	−0.1079 (3)	0.42091 (8)	0.0194 (6)
N4	0.3286 (3)	0.0837 (4)	0.15430 (11)	0.0284 (9)
C1	0.3951 (2)	0.0844 (4)	0.33210 (11)	0.0149 (7)
C2	0.2969 (3)	−0.0261 (4)	0.30314 (12)	0.0178 (8)
C3	0.2717 (3)	−0.0238 (4)	0.24435 (12)	0.0198 (8)
C4	0.3452 (3)	0.0894 (4)	0.21317 (12)	0.0189 (8)
C5	0.4396 (3)	0.2040 (4)	0.24267 (12)	0.0209 (9)
C6	0.4645 (3)	0.2017 (4)	0.30139 (12)	0.0188 (8)
H2	0.24690	−0.10380	0.32400	0.0210*
H3	0.20410	−0.09940	0.22490	0.0240*
H5	0.48760	0.28480	0.22210	0.0250*
H6	0.52930	0.28060	0.32090	0.0230*
H11W	0.553 (3)	0.521 (3)	0.5654 (16)	0.0400*
H12W	0.529 (3)	0.344 (3)	0.5764 (14)	0.0400*
H13	0.648 (2)	−0.071 (4)	0.4277 (13)	0.0290*
H21W	0.691 (3)	0.698 (4)	0.5081 (18)	0.0580*
H41	0.254 (2)	0.032 (4)	0.1360 (13)	0.0340*
H42	0.359 (3)	0.177 (3)	0.1374 (14)	0.0340*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sr1	0.0146 (2)	0.0124 (2)	0.0158 (2)	0.0000	0.0004 (1)	0.0000
As1	0.0119 (1)	0.0115 (2)	0.0156 (2)	0.0002 (1)	0.0015 (1)	−0.0001 (1)
O1W	0.0245 (11)	0.0177 (11)	0.0387 (13)	−0.0007 (9)	0.0097 (9)	−0.0027 (10)
O2W	0.051 (2)	0.0175 (17)	0.048 (2)	0.0000	0.0117 (17)	0.0000
O11	0.0218 (10)	0.0129 (9)	0.0224 (10)	−0.0005 (8)	−0.0041 (8)	−0.0018 (9)
O12	0.0153 (9)	0.0228 (10)	0.0220 (11)	0.0016 (8)	0.0052 (7)	0.0053 (9)
O13	0.0130 (9)	0.0144 (9)	0.0304 (11)	0.0012 (8)	0.0011 (8)	−0.0007 (9)
N4	0.0347 (15)	0.0312 (16)	0.0192 (14)	0.0027 (13)	0.0031 (11)	0.0018 (12)
C1	0.0142 (12)	0.0151 (13)	0.0154 (13)	0.0026 (11)	0.0023 (10)	−0.0007 (12)
C2	0.0186 (14)	0.0139 (13)	0.0211 (15)	−0.0026 (11)	0.0036 (11)	−0.0007 (12)
C3	0.0210 (14)	0.0157 (13)	0.0214 (15)	−0.0019 (12)	−0.0012 (11)	−0.0029 (12)
C4	0.0188 (13)	0.0195 (14)	0.0181 (14)	0.0091 (12)	0.0015 (10)	−0.0009 (12)
C5	0.0183 (14)	0.0214 (15)	0.0241 (16)	0.0016 (12)	0.0067 (11)	0.0077 (13)
C6	0.0164 (13)	0.0157 (14)	0.0238 (15)	−0.0018 (11)	0.0010 (11)	0.0005 (12)

Geometric parameters (Å, º)

Sr1—O1W	2.628 (2)	O13—H13	0.88 (2)
Sr1—O2W	2.628 (3)	N4—C4	1.381 (4)
Sr1—O11	2.5527 (18)	N4—H41	0.89 (2)
Sr1—O1W^i	2.628 (2)	N4—H42	0.89 (3)
Sr1—O11^i	2.5527 (18)	C1—C2	1.391 (4)
Sr1—O12^ii	2.549 (2)	C1—C6	1.388 (4)
Sr1—O12^iii	2.549 (2)	C2—C3	1.380 (4)
As1—O11	1.6650 (16)	C3—C4	1.399 (4)
As1—O12	1.6705 (19)	C4—C5	1.392 (4)
As1—O13	1.746 (2)	C5—C6	1.378 (4)
As1—C1	1.891 (3)	C2—H2	0.9500
O1W—H11W	0.88 (2)	C3—H3	0.9500
O1W—H12W	0.88 (3)	C5—H5	0.9500
O2W—H21W	0.83 (3)	C6—H6	0.9500
O2W—H21W^i	0.83 (3)
O1W—Sr1—O2W	66.68 (5)	Sr1—O1W—H11W	125 (2)
O1W—Sr1—O11	79.03 (6)	Sr1—O1W—H12W	111.3 (18)
O1W—Sr1—O1W^i	133.36 (7)	H11W—O1W—H12W	105 (3)
O1W—Sr1—O11^i	106.39 (6)	H21W—O2W—H21W^i	100 (3)
O1W—Sr1—O12^ii	76.31 (7)	Sr1—O2W—H21W^i	130 (2)
O1W—Sr1—O12^iii	148.81 (7)	Sr1—O2W—H21W	130 (2)
O2W—Sr1—O11	96.66 (4)	As1—O13—H13	114.2 (19)
O1W^i—Sr1—O2W	66.68 (5)	C4—N4—H41	118.6 (19)
O2W—Sr1—O11^i	96.66 (4)	H41—N4—H42	116 (3)
O2W—Sr1—O12^ii	141.41 (5)	C4—N4—H42	116 (2)
O2W—Sr1—O12^iii	141.41 (5)	As1—C1—C6	120.8 (2)
O1W^i—Sr1—O11	106.39 (6)	As1—C1—C2	119.7 (2)
O11—Sr1—O11^i	166.68 (5)	C2—C1—C6	119.4 (2)
O11—Sr1—O12^ii	86.40 (6)	C1—C2—C3	120.5 (3)
O11—Sr1—O12^iii	83.19 (6)	C2—C3—C4	120.3 (3)
O1W^i—Sr1—O11^i	79.03 (6)	N4—C4—C5	120.3 (3)
O1W^i—Sr1—O12^ii	148.81 (7)	N4—C4—C3	121.0 (3)
O1W^i—Sr1—O12^iii	76.31 (7)	C3—C4—C5	118.7 (3)
O11^i—Sr1—O12^ii	83.19 (6)	C4—C5—C6	120.9 (3)
O11^i—Sr1—O12^iii	86.40 (6)	C1—C6—C5	120.2 (3)
O12^ii—Sr1—O12^iii	77.18 (7)	C1—C2—H2	120.00
O11—As1—O12	115.50 (10)	C3—C2—H2	120.00
O11—As1—O13	107.81 (9)	C2—C3—H3	120.00
O11—As1—C1	112.69 (11)	C4—C3—H3	120.00
O12—As1—O13	104.40 (10)	C4—C5—H5	120.00
O12—As1—C1	110.29 (9)	C6—C5—H5	119.00
O13—As1—C1	105.26 (10)	C1—C6—H6	120.00
Sr1—O11—As1	129.24 (9)	C5—C6—H6	120.00
Sr1^ii—O12—As1	139.61 (11)
O1W—Sr1—O11—As1	−127.66 (13)	O12—As1—C1—C6	156.6 (2)
O2W—Sr1—O11—As1	167.73 (11)	O13—As1—C1—C2	83.8 (2)
O1W^i—Sr1—O11—As1	100.13 (13)	O13—As1—C1—C6	−91.3 (2)
O12^ii—Sr1—O11—As1	−50.91 (12)	As1—C1—C2—C3	−173.0 (2)
O12^iii—Sr1—O11—As1	26.60 (12)	C6—C1—C2—C3	2.2 (4)
O12—As1—O11—Sr1	111.52 (12)	As1—C1—C6—C5	172.8 (2)
O13—As1—O11—Sr1	−4.75 (14)	C2—C1—C6—C5	−2.3 (4)
C1—As1—O11—Sr1	−120.47 (12)	C1—C2—C3—C4	0.3 (5)
O11—As1—O12—Sr1^ii	−109.92 (16)	C2—C3—C4—N4	175.0 (3)
O13—As1—O12—Sr1^ii	8.26 (18)	C2—C3—C4—C5	−2.6 (4)
C1—As1—O12—Sr1^ii	120.88 (16)	N4—C4—C5—C6	−175.1 (3)
O11—As1—C1—C2	−159.0 (2)	C3—C4—C5—C6	2.6 (5)
O11—As1—C1—C6	25.9 (3)	C4—C5—C6—C1	−0.1 (5)
O12—As1—C1—C2	−28.3 (3)

Symmetry codes: (i) −x+3/2, y, −z+1; (ii) −x+1, −y, −z+1; (iii) x+1/2, −y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H11W···O11^iv	0.88 (2)	1.92 (2)	2.791 (3)	173 (3)
O1W—H12W···O13^ii	0.88 (3)	2.02 (2)	2.845 (3)	156 (3)
O13—H13···O12^iii	0.88 (2)	1.73 (2)	2.606 (3)	176 (3)
O2W—H21W···O11^iv	0.83 (3)	2.52 (3)	3.267 (2)	149 (3)
N4—H41···O1W^v	0.89 (2)	2.24 (3)	3.115 (4)	165 (2)
N4—H42···O13^vi	0.89 (3)	2.33 (3)	3.210 (4)	170 (3)

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

(IV) catena-Poly[[triaquabarium]-bis[µ₂-hydrogen (4-aminophenyl)arsonato-κ²O:O']]

Crystal data

[Ba(C6H7AsNO3)2(H2O)3]	F(000) = 1200
Mr = 623.92	Dx = 2.257 Mg m^−3
Monoclinic, I2/a	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2ya	Cell parameters from 1721 reflections
a = 9.9997 (8) Å	θ = 4.6–29.1°
b = 7.7305 (6) Å	µ = 5.79 mm^−1
c = 23.979 (2) Å	T = 200 K
β = 98.214 (7)°	Block, colourless
V = 1834.7 (3) Å^3	0.36 × 0.22 × 0.16 mm
Z = 4

Data collection

Oxford Diffraction Gemini-S CCD-detector diffractometer	1801 independent reflections
Radiation source: Enhance (Mo) X-ray source	1696 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
Detector resolution: 16.077 pixels mm^-1	θmax = 26.0°, θmin = 3.4°
ω scans	h = −12→10
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2015)	k = −9→7
Tmin = 0.470, Tmax = 0.970	l = −29→28
3485 measured reflections

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.055	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0262P)^2 + 0.1187P] where P = (Fo^2 + 2Fc^2)/3
1801 reflections	(Δ/σ)max = 0.001
137 parameters	Δρmax = 0.85 e Å^−3
7 restraints	Δρmin = −0.95 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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	0.75000	0.28700 (3)	0.50000	0.0145 (1)
As1	0.43401 (3)	0.05954 (4)	0.40830 (1)	0.0122 (1)
O1W	0.5902 (2)	0.4300 (3)	0.57359 (12)	0.0261 (8)
O2W	0.75000	0.6465 (5)	0.50000	0.0350 (11)
O11	0.5036 (2)	0.2376 (3)	0.43911 (10)	0.0208 (7)
O12	0.30116 (19)	−0.0164 (3)	0.43546 (9)	0.0205 (7)
O13	0.55376 (19)	−0.1064 (3)	0.41966 (10)	0.0182 (7)
N4	0.3301 (3)	0.0886 (4)	0.15278 (13)	0.0264 (10)
C1	0.3921 (3)	0.0829 (4)	0.32900 (13)	0.0143 (9)
C2	0.2955 (3)	−0.0255 (4)	0.29931 (14)	0.0174 (9)
C3	0.2734 (3)	−0.0207 (4)	0.24105 (13)	0.0174 (9)
C4	0.3463 (3)	0.0915 (4)	0.21100 (13)	0.0175 (9)
C5	0.4402 (3)	0.2028 (4)	0.24149 (15)	0.0202 (10)
C6	0.4626 (3)	0.1983 (4)	0.30002 (14)	0.0180 (9)
H2	0.24500	−0.10250	0.31910	0.0210*
H3	0.20750	−0.09500	0.22110	0.0210*
H5	0.48910	0.28230	0.22190	0.0240*
H6	0.52650	0.27470	0.32020	0.0220*
H11W	0.555 (3)	0.534 (3)	0.5741 (18)	0.0390*
H12W	0.534 (3)	0.358 (4)	0.5849 (17)	0.0390*
H13	0.636 (2)	−0.071 (4)	0.4302 (14)	0.0270*
H21W	0.688 (4)	0.715 (5)	0.509 (2)	0.0520*
H41	0.259 (3)	0.040 (5)	0.1339 (14)	0.0320*
H42	0.355 (4)	0.180 (4)	0.1350 (15)	0.0320*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.0157 (1)	0.0125 (2)	0.0147 (2)	0.0000	0.0004 (1)	0.0000
As1	0.0107 (2)	0.0117 (2)	0.0143 (2)	0.0007 (1)	0.0019 (1)	0.0008 (1)
O1W	0.0243 (12)	0.0181 (13)	0.0382 (16)	−0.0006 (9)	0.0120 (11)	−0.0007 (12)
O2W	0.048 (2)	0.0165 (19)	0.042 (2)	0.0000	0.0120 (19)	0.0000
O11	0.0238 (11)	0.0140 (11)	0.0230 (13)	0.0004 (9)	−0.0026 (10)	−0.0031 (10)
O12	0.0134 (10)	0.0255 (13)	0.0236 (13)	0.0007 (9)	0.0066 (9)	0.0071 (11)
O13	0.0114 (10)	0.0137 (11)	0.0289 (13)	0.0020 (9)	0.0006 (9)	0.0009 (11)
N4	0.0287 (16)	0.0326 (18)	0.0177 (16)	0.0031 (13)	0.0025 (13)	0.0022 (14)
C1	0.0143 (14)	0.0159 (15)	0.0125 (16)	0.0046 (12)	0.0013 (12)	0.0006 (14)
C2	0.0141 (14)	0.0161 (16)	0.0225 (18)	−0.0022 (12)	0.0041 (12)	0.0012 (15)
C3	0.0147 (14)	0.0146 (15)	0.0221 (17)	−0.0014 (12)	−0.0004 (13)	−0.0016 (14)
C4	0.0167 (15)	0.0184 (16)	0.0172 (17)	0.0074 (13)	0.0023 (13)	−0.0002 (15)
C5	0.0187 (16)	0.0210 (18)	0.0221 (19)	0.0022 (13)	0.0067 (14)	0.0083 (15)
C6	0.0141 (14)	0.0168 (16)	0.0229 (18)	−0.0003 (12)	0.0015 (13)	0.0000 (14)

Geometric parameters (Å, º)

Ba1—O1W	2.774 (2)	O13—H13	0.87 (2)
Ba1—O2W	2.779 (4)	N4—C4	1.382 (4)
Ba1—O11	2.706 (2)	N4—H41	0.87 (3)
Ba1—O1W^i	2.774 (2)	N4—H42	0.88 (3)
Ba1—O11^i	2.706 (2)	C1—C2	1.395 (4)
Ba1—O12^ii	2.694 (2)	C1—C6	1.384 (4)
Ba1—O12^iii	2.694 (2)	C2—C3	1.383 (5)
As1—O11	1.667 (2)	C3—C4	1.398 (4)
As1—O12	1.668 (2)	C4—C5	1.400 (4)
As1—O13	1.749 (2)	C5—C6	1.390 (5)
As1—C1	1.897 (3)	C2—H2	0.9500
O1W—H11W	0.88 (2)	C3—H3	0.9500
O1W—H12W	0.86 (3)	C5—H5	0.9500
O2W—H21W	0.87 (4)	C6—H6	0.9500
O2W—H21W^i	0.87 (4)
O1W—Ba1—O2W	66.52 (5)	Ba1—O1W—H11W	130 (3)
O1W—Ba1—O11	80.60 (7)	Ba1—O1W—H12W	114 (2)
O1W—Ba1—O1W^i	133.03 (7)	H11W—O1W—H12W	108 (3)
O1W—Ba1—O11^i	106.02 (7)	H21W—O2W—H21W^i	105 (4)
O1W—Ba1—O12^ii	76.71 (7)	Ba1—O2W—H21W^i	128 (3)
O1W—Ba1—O12^iii	148.07 (6)	Ba1—O2W—H21W	128 (3)
O2W—Ba1—O11	98.11 (5)	As1—O13—H13	114 (2)
O1W^i—Ba1—O2W	66.52 (5)	C4—N4—H41	120 (2)
O2W—Ba1—O11^i	98.11 (5)	H41—N4—H42	111 (3)
O2W—Ba1—O12^ii	140.93 (5)	C4—N4—H42	118 (2)
O2W—Ba1—O12^iii	140.93 (5)	As1—C1—C6	120.6 (2)
O1W^i—Ba1—O11	106.02 (7)	As1—C1—C2	119.5 (2)
O11—Ba1—O11^i	163.77 (7)	C2—C1—C6	119.8 (3)
O11—Ba1—O12^ii	88.13 (7)	C1—C2—C3	119.9 (3)
O11—Ba1—O12^iii	79.25 (6)	C2—C3—C4	121.2 (3)
O1W^i—Ba1—O11^i	80.60 (7)	N4—C4—C5	120.7 (3)
O1W^i—Ba1—O12^ii	148.07 (6)	N4—C4—C3	121.1 (3)
O1W^i—Ba1—O12^iii	76.71 (7)	C3—C4—C5	118.2 (3)
O11^i—Ba1—O12^ii	79.25 (6)	C4—C5—C6	120.8 (3)
O11^i—Ba1—O12^iii	88.13 (7)	C1—C6—C5	120.2 (3)
O12^ii—Ba1—O12^iii	78.13 (7)	C1—C2—H2	120.00
O11—As1—O12	115.03 (11)	C3—C2—H2	120.00
O11—As1—O13	107.67 (10)	C2—C3—H3	119.00
O11—As1—C1	112.60 (12)	C4—C3—H3	119.00
O12—As1—O13	104.29 (11)	C4—C5—H5	120.00
O12—As1—C1	110.54 (12)	C6—C5—H5	120.00
O13—As1—C1	105.91 (12)	C1—C6—H6	120.00
Ba1—O11—As1	130.25 (11)	C5—C6—H6	120.00
Ba1^ii—O12—As1	136.46 (11)
O1W—Ba1—O11—As1	−129.08 (16)	O12—As1—C1—C6	155.9 (2)
O2W—Ba1—O11—As1	166.49 (14)	O13—As1—C1—C2	84.0 (3)
O1W^i—Ba1—O11—As1	98.70 (15)	O13—As1—C1—C6	−91.7 (3)
O12^ii—Ba1—O11—As1	−52.24 (15)	As1—C1—C2—C3	−173.9 (2)
O12^iii—Ba1—O11—As1	26.03 (14)	C6—C1—C2—C3	1.9 (5)
O12—As1—O11—Ba1	113.92 (14)	As1—C1—C6—C5	173.8 (2)
O13—As1—O11—Ba1	−1.84 (18)	C2—C1—C6—C5	−1.9 (5)
C1—As1—O11—Ba1	−118.21 (16)	C1—C2—C3—C4	−0.1 (5)
O11—As1—O12—Ba1^ii	−106.90 (17)	C2—C3—C4—N4	176.0 (3)
O13—As1—O12—Ba1^ii	10.78 (18)	C2—C3—C4—C5	−1.7 (5)
C1—As1—O12—Ba1^ii	124.21 (17)	N4—C4—C5—C6	−176.0 (3)
O11—As1—C1—C2	−158.6 (2)	C3—C4—C5—C6	1.7 (5)
O11—As1—C1—C6	25.7 (3)	C4—C5—C6—C1	0.1 (5)
O12—As1—C1—C2	−28.4 (3)

Symmetry codes: (i) −x+3/2, y, −z+1; (ii) −x+1, −y, −z+1; (iii) x+1/2, −y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H11W···O11^iv	0.88 (2)	1.87 (2)	2.738 (3)	168 (4)
O1W—H12W···O13^ii	0.86 (3)	2.13 (3)	2.902 (3)	149 (3)
O13—H13···O12^iii	0.87 (2)	1.77 (2)	2.626 (3)	167 (3)
O2W—H21W···O11^iv	0.87 (4)	2.46 (4)	3.229 (2)	149 (3)
N4—H41···O1W^v	0.87 (3)	2.23 (3)	3.092 (4)	171 (3)
N4—H42···O13^vi	0.88 (3)	2.37 (3)	3.241 (4)	170 (3)

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