Disodium diaqua-bis-(methyl-enedi-phos-pho-nato-κO,O')cobaltate(II) dihydrate.

In the title compound, Na(2)[Co(CH(4)O(6)P(2))(2)(H(2)O)(2)]·2H(2)O, the asymmetric unit is composed of one methyl-enediphospho-nate ligand and one water mol-ecule, which both are coordinated to a Co(II) atom, as well as a non-coordinated water mol-ecule and a sodium cation. The Co(II) atom occupies a special position on a crystallographic inversion centre. The slightly distorted Co(II)O(6) octa-hedral coordination environment is composed of two bidentate methyl-enediphospho-nate ligands and two coordinated water mol-ecules in trans positions. The sodium ion is octa-hedrally coordinated to six O atoms with Na-O distances ranging from 2.3149 (12) to 2.6243 (12) Å. An extensive three-dimensional network of inter-molecular as well as intra-molecular O-H⋯O and C-H⋯O hydrogen bonding inter-acions is present.

Related literature

For general background to organic diphospho­nic acids, see: Vega et al. (1996 ▶). For related structures, see: Bon et al. (2010 ▶); DeLaMatter et al. (1973 ▶); Harmony et al. (1984 ▶); Jurisson et al. (1983 ▶); Van der Merwe et al. (2010 ▶). For bond lengths and angles in related structures, see: Bao et al. (2003 ▶); Cao et al. (2007 ▶); Gong et al. (2006 ▶); Van der Merwe et al. (2009 ▶); Visser et al. (2010 ▶); Yin et al. (2003 ▶).

Experimental

Crystal data

Na2[Co(CH4O6P2)2(H2O)2]·2H2O

M = 524.94

Monoclinic,

a = 6.8694 (2) Å

b = 13.2860 (4) Å

c = 8.3541 (3) Å

β = 91.375 (1)°

V = 762.23 (4) Å3

Z = 2

Mo Kα radiation

μ = 1.69 mm−1

T = 100 K

0.52 × 0.24 × 0.09 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS, Bruker, 2007 ▶) T min = 0.474, T max = 0.863

8742 measured reflections

1901 independent reflections

1838 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.019

wR(F 2) = 0.055

S = 1.13

1901 reflections

146 parameters

7 restraints

All H-atom parameters refined

Δρmax = 0.36 e Å−3

Δρmin = −0.57 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT-Plus (Bruker, 2007 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg & Putz, 2005 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811038530/wm2520sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811038530/wm2520Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Na2[Co(CH4O6P2)2(H2O)2]·2H2O	F(000) = 530
Mr = 524.94	Dx = 2.287 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6202 reflections
a = 6.8694 (2) Å	θ = 2.9–28.4°
b = 13.2860 (4) Å	µ = 1.69 mm−1
c = 8.3541 (3) Å	T = 100 K
β = 91.375 (1)°	Plate, pink
V = 762.23 (4) Å3	0.52 × 0.24 × 0.09 mm
Z = 2

Bruker APEXII CCD diffractometer	1838 reflections with I > 2σ(I)
phi and ω scans	Rint = 0.022
Absorption correction: multi-scan (SADABS, Bruker, 2007)	θmax = 28.4°, θmin = 3.1°
Tmin = 0.474, Tmax = 0.863	h = −8→9
8742 measured reflections	k = −17→16
1901 independent reflections	l = −11→8

Refinement on F2	7 restraints
Least-squares matrix: full	All H-atom parameters refined
R[F2 > 2σ(F2)] = 0.019	w = 1/[σ2(Fo2) + (0.0289P)2 + 0.4299P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.055	(Δ/σ)max = 0.001
S = 1.13	Δρmax = 0.36 e Å−3
1901 reflections	Δρmin = −0.57 e Å−3
146 parameters

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.

	x	y	z	Uiso*/Ueq
Co1	0.5	0.5	0.5	0.00488 (8)
P1	0.43774 (5)	0.30632 (3)	0.26142 (4)	0.00528 (9)
P2	0.17626 (5)	0.48657 (3)	0.20454 (4)	0.00578 (9)
Na1	0.06611 (8)	0.75775 (4)	0.22722 (7)	0.01006 (13)
O1	0.33424 (15)	0.45566 (8)	0.69412 (12)	0.0092 (2)
O2	0.52678 (14)	0.35119 (7)	0.41366 (11)	0.00758 (19)
O3	0.61219 (15)	0.25484 (8)	0.17312 (12)	0.0084 (2)
O4	0.27445 (14)	0.23364 (8)	0.28565 (12)	0.0087 (2)
O5	0.17550 (15)	0.58645 (8)	0.10142 (12)	0.0091 (2)
O6	−0.02026 (14)	0.43517 (8)	0.18700 (11)	0.00828 (19)
O7	0.23609 (15)	0.51625 (8)	0.37290 (12)	0.0081 (2)
O8	0.02069 (15)	0.67436 (8)	0.47388 (12)	0.0114 (2)
C1	0.3604 (2)	0.40539 (10)	0.12696 (15)	0.0072 (2)
H1A	0.241 (3)	0.4908 (15)	0.722 (3)	0.025 (6)*
H1B	0.321 (3)	0.3969 (13)	0.726 (3)	0.029 (6)*
H2	0.582 (4)	0.225 (2)	0.093 (3)	0.037 (7)*
H3	0.320 (3)	0.3732 (15)	0.035 (2)	0.015 (5)*
H4	0.469 (3)	0.4420 (15)	0.103 (2)	0.012 (4)*
H5	0.131 (4)	0.5780 (19)	0.011 (2)	0.038 (7)*
H6	0.092 (3)	0.6221 (13)	0.461 (3)	0.035 (5)*
H7	−0.091 (2)	0.6498 (18)	0.474 (3)	0.035 (5)*

	U11	U22	U33	U12	U13	U23
Co1	0.00514 (14)	0.00495 (14)	0.00451 (13)	−0.00021 (8)	−0.00063 (9)	−0.00021 (8)
P1	0.00519 (16)	0.00539 (17)	0.00524 (15)	0.00033 (12)	−0.00009 (11)	−0.00059 (11)
P2	0.00623 (17)	0.00582 (17)	0.00523 (17)	0.00061 (12)	−0.00118 (12)	−0.00022 (11)
Na1	0.0087 (3)	0.0113 (3)	0.0102 (3)	0.0003 (2)	−0.0008 (2)	0.0009 (2)
O1	0.0100 (5)	0.0072 (5)	0.0105 (4)	0.0011 (4)	0.0035 (4)	0.0019 (4)
O2	0.0107 (5)	0.0061 (5)	0.0059 (4)	0.0008 (4)	−0.0019 (3)	−0.0008 (3)
O3	0.0068 (5)	0.0104 (5)	0.0081 (4)	0.0017 (4)	−0.0002 (4)	−0.0032 (4)
O4	0.0072 (5)	0.0074 (5)	0.0116 (4)	−0.0008 (4)	0.0001 (3)	0.0000 (4)
O5	0.0121 (5)	0.0067 (5)	0.0084 (4)	0.0001 (4)	−0.0035 (4)	0.0013 (4)
O6	0.0071 (4)	0.0094 (5)	0.0083 (4)	−0.0004 (4)	−0.0013 (3)	−0.0002 (4)
O7	0.0080 (5)	0.0098 (5)	0.0064 (4)	0.0021 (4)	−0.0021 (3)	−0.0015 (3)
O8	0.0091 (5)	0.0141 (5)	0.0109 (5)	0.0018 (4)	0.0006 (4)	−0.0003 (4)
C1	0.0076 (6)	0.0077 (6)	0.0061 (6)	0.0001 (5)	0.0000 (5)	0.0000 (5)

Co1—O1	2.0886 (10)	Na1—O3iii	2.3431 (12)
Co1—O1i	2.0886 (10)	Na1—O4iv	2.3612 (11)
Co1—O7	2.0900 (10)	Na1—O6iv	2.4860 (12)
Co1—O7	2.0900 (10)	Na1—O5	2.6243 (12)
Co1—O7i	2.0900 (10)	O1—H1A	0.831 (16)
Co1—O2	2.1141 (10)	O1—H1B	0.830 (16)
Co1—O2i	2.1141 (10)	O3—Na1v	2.3431 (12)
P1—O4	1.4975 (10)	O3—H2	0.81 (3)
P1—O2	1.5198 (10)	O4—Na1vi	2.3612 (11)
P1—O3	1.5781 (10)	O5—H5	0.815 (16)
P1—C1	1.8021 (14)	O6—Na1vi	2.4860 (12)
P2—O7	1.5083 (10)	O8—Na1vii	2.3149 (12)
P2—O7	1.5083 (10)	O8—H6	0.856 (13)
P2—O6	1.5169 (10)	O8—H7	0.834 (13)
P2—O5	1.5820 (10)	C1—H3	0.92 (2)
P2—C1	1.7954 (14)	C1—H4	0.92 (2)
Na1—O8ii	2.3149 (12)
O1—Co1—O1i	180	O5—P2—C1	107.49 (6)
O1—Co1—O7	86.63 (4)	O8ii—Na1—O3iii	115.88 (4)
O1i—Co1—O7	93.37 (4)	O8ii—Na1—O4iv	84.24 (4)
O1—Co1—O7	86.63 (4)	O3iii—Na1—O4iv	159.88 (4)
O1i—Co1—O7	93.37 (4)	O8ii—Na1—O6iv	83.04 (4)
O1—Co1—O7i	93.37 (4)	O3iii—Na1—O6iv	92.19 (4)
O1i—Co1—O7i	86.63 (4)	O4iv—Na1—O6iv	90.55 (4)
O7—Co1—O7i	180	O8ii—Na1—O5	90.31 (4)
O7—Co1—O7i	180	O3iii—Na1—O5	81.45 (4)
O1—Co1—O2	93.14 (4)	O4iv—Na1—O5	99.03 (4)
O1i—Co1—O2	86.86 (4)	O6iv—Na1—O5	167.75 (4)
O7—Co1—O2	90.28 (4)	Co1—O1—H1A	119.7 (16)
O7—Co1—O2	90.28 (4)	Co1—O1—H1B	125.4 (16)
O7i—Co1—O2	89.73 (4)	H1A—O1—H1B	110 (2)
O1—Co1—O2i	86.86 (4)	P1—O2—Co1	128.01 (6)
O1i—Co1—O2i	93.14 (4)	P1—O3—Na1v	123.17 (6)
O7—Co1—O2i	89.72 (4)	P1—O3—H2	114.8 (19)
O7—Co1—O2i	89.72 (4)	Na1v—O3—H2	122.0 (19)
O7i—Co1—O2i	90.27 (4)	P1—O4—Na1vi	130.61 (6)
O2—Co1—O2i	180.00 (5)	P2—O5—Na1	120.44 (5)
O4—P1—O2	115.31 (6)	P2—O5—H5	112.6 (18)
O4—P1—O3	111.31 (6)	Na1—O5—H5	112.6 (18)
O2—P1—O3	105.44 (6)	P2—O6—Na1vi	121.18 (5)
O4—P1—C1	110.17 (6)	P2—O7—Co1	131.33 (6)
O2—P1—C1	109.98 (6)	Na1vii—O8—H6	111.4 (16)
O3—P1—C1	103.94 (6)	Na1vii—O8—H7	104.6 (17)
O7—P2—O6	115.45 (6)	H6—O8—H7	102 (2)
O7—P2—O6	115.45 (6)	P2—C1—P1	114.42 (7)
O7—P2—O5	106.61 (6)	P2—C1—H3	112.4 (12)
O7—P2—O5	106.61 (6)	P1—C1—H3	105.2 (12)
O6—P2—O5	109.49 (6)	P2—C1—H4	110.3 (12)
O7—P2—C1	108.36 (6)	P1—C1—H4	107.1 (12)
O7—P2—C1	108.36 (6)	H3—C1—H4	107.0 (17)
O6—P2—C1	109.14 (6)
O4—P1—O2—Co1	−108.16 (8)	O6iv—Na1—O5—P2	140.99 (16)
O3—P1—O2—Co1	128.63 (7)	Na1ii—Na1—O5—P2	−161.48 (7)
C1—P1—O2—Co1	17.13 (9)	Na1vii—Na1—O5—P2	16.59 (7)
O1—Co1—O2—P1	111.59 (7)	O7—P2—O6—Na1vi	−74.24 (8)
O1i—Co1—O2—P1	−68.41 (7)	O7—P2—O6—Na1vi	−74.24 (8)
O7—Co1—O2—P1	24.95 (7)	O5—P2—O6—Na1vi	165.48 (5)
O7—Co1—O2—P1	24.95 (7)	C1—P2—O6—Na1vi	48.07 (7)
O7i—Co1—O2—P1	−155.05 (7)	O6—P2—O7—Co1	134.82 (7)
O4—P1—O3—Na1v	−126.78 (7)	O5—P2—O7—Co1	−103.34 (8)
O2—P1—O3—Na1v	−1.06 (8)	C1—P2—O7—Co1	12.09 (10)
C1—P1—O3—Na1v	114.66 (7)	O1—Co1—O7—P2	−136.95 (8)
O2—P1—O4—Na1vi	97.12 (8)	O1i—Co1—O7—P2	43.05 (8)
O3—P1—O4—Na1vi	−142.84 (7)	O2—Co1—O7—P2	−43.82 (8)
C1—P1—O4—Na1vi	−28.09 (9)	O2i—Co1—O7—P2	136.18 (8)
O7—P2—O5—Na1	−35.73 (8)	O7—P2—C1—P1	46.92 (9)
O7—P2—O5—Na1	−35.73 (8)	O7—P2—C1—P1	46.92 (9)
O6—P2—O5—Na1	89.81 (7)	O6—P2—C1—P1	−79.55 (8)
C1—P2—O5—Na1	−151.75 (6)	O5—P2—C1—P1	161.78 (7)
O8ii—Na1—O5—P2	−162.13 (6)	O4—P1—C1—P2	66.52 (9)
O3iii—Na1—O5—P2	81.72 (6)	O2—P1—C1—P2	−61.67 (9)
O4iv—Na1—O5—P2	−77.92 (7)	O3—P1—C1—P2	−174.14 (7)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H6···O7	0.86 (1)	1.88 (1)	2.7154 (15)	164 (2)
C1—H4···O1i	0.92 (2)	2.54 (2)	3.1449 (17)	123.9 (15)
C1—H3···O4viii	0.92 (2)	2.53 (2)	3.4366 (17)	168.4 (17)
O3—H2···O2viii	0.81 (3)	1.84 (3)	2.6394 (14)	176 (3)
O1—H1A···O6ix	0.83 (2)	1.98 (2)	2.8008 (14)	173 (2)
O8—H7···O1ix	0.83 (1)	2.57 (2)	3.2763 (15)	143 (2)
O1—H1B···O4x	0.83 (2)	1.84 (2)	2.6634 (15)	175 (2)
O5—H5···O6xi	0.82 (2)	1.81 (2)	2.6272 (14)	177 (3)

Table 1

Selected bond lengths (Å)

Co1—O1	2.0886 (10)
Co1—O7	2.0900 (10)
Co1—O2i	2.1141 (10)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O8—H6⋯O7	0.86 (1)	1.88 (1)	2.7154 (15)	164 (2)
C1—H4⋯O1i	0.92 (2)	2.54 (2)	3.1449 (17)	123.9 (15)
C1—H3⋯O4ii	0.92 (2)	2.53 (2)	3.4366 (17)	168.4 (17)
O3—H2⋯O2ii	0.81 (3)	1.84 (3)	2.6394 (14)	176 (3)
O1—H1A⋯O6iii	0.83 (2)	1.98 (2)	2.8008 (14)	173 (2)
O8—H7⋯O1iii	0.83 (1)	2.57 (2)	3.2763 (15)	143 (2)
O1—H1B⋯O4iv	0.83 (2)	1.84 (2)	2.6634 (15)	175 (2)
O5—H5⋯O6v	0.82 (2)	1.81 (2)	2.6272 (14)	177 (3)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .