Di­ammonium hexa­aqua­cobalt(II) bis­(sulfate)

In the title compound,(NH₄)₂[Co(H₂O)₆](SO₄)₂, six water mol­ecules are coordinated to one Co²⁺ cation, which lies on an inversion centre. The geometry around the Co²⁺ cation is that of an octahedron. The coordinated water mol­ecules, uncoordinated ammonium cations and sulfate anions are linked by hydrogen bonds into a network structure.

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.01
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.830(10) ......       3.00 su-Rat
              O1   -H1B     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.82(3), Rep   0.830(10) ......       3.00 su-Rat
              O2   -H2B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.82(3), Rep   0.830(10) ......       3.00 su-Rat
              O2   -H2B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.830(10) ......       3.00 su-Rat
              O1   -H1B     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.01(3), Rep   2.010(10) ......       3.00 su-Rat
              H2B  -O7      1.555   2.656

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

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

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2002); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Diammonium hexaaquacobalt(II) bis(sulfate)

Crystal data

(NH4)2[Co(H2O)6](SO4)2	F(000) = 410
Mr = 395.23	Dx = 1.900 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1237 reflections
a = 6.2362 (13) Å	θ = 2.3–25.3°
b = 12.521 (3) Å	µ = 1.62 mm^−1
c = 9.2553 (19) Å	T = 298 K
β = 107.038 (4)°	Prism, yellow
V = 691.0 (2) Å^3	0.21 × 0.06 × 0.05 mm
Z = 2

Data collection

Bruker APEX CCD area-detector diffractometer	1237 independent reflections
Radiation source: fine-focus sealed tube	1126 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scans	θmax = 25.2°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −7→7
Tmin = 0.84, Tmax = 0.91	k = −15→14
3595 measured reflections	l = −11→11

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) = 0.073	Only H-atom coordinates refined
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0328P)^2 + 0.6682P] where P = (Fo^2 + 2Fc^2)/3
1237 reflections	(Δ/σ)max < 0.001
118 parameters	Δρmax = 0.33 e Å^−3
9 restraints	Δρmin = −0.27 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.0000	1.0000	1.0000	0.02030 (17)
O1	0.3008 (3)	0.93151 (16)	0.9994 (2)	0.0280 (5)
H1A	0.324 (6)	0.8679 (12)	1.029 (3)	0.042*
H1B	0.338 (6)	0.937 (2)	0.920 (2)	0.042*
O2	−0.1652 (3)	0.89227 (17)	0.8292 (2)	0.0301 (5)
H2A	−0.300 (2)	0.905 (3)	0.789 (3)	0.045*
H2B	−0.102 (5)	0.875 (3)	0.766 (3)	0.045*
O3	0.0335 (4)	1.11122 (16)	0.8381 (2)	0.0295 (5)
H3A	0.014 (5)	1.1745 (12)	0.861 (3)	0.044*
H3B	−0.038 (5)	1.101 (2)	0.7477 (16)	0.044*
S1	0.73970 (11)	0.36305 (5)	0.90761 (7)	0.02279 (19)
O4	0.5905 (3)	0.27227 (17)	0.9121 (2)	0.0367 (5)
O5	0.7863 (4)	0.42332 (19)	1.0481 (2)	0.0446 (6)
O6	0.6230 (3)	0.43301 (16)	0.7806 (2)	0.0290 (5)
O7	0.9497 (3)	0.32290 (16)	0.8843 (2)	0.0332 (5)
N1	0.6433 (5)	0.6520 (2)	0.8666 (3)	0.0320 (6)
H4A	0.549 (6)	0.662 (3)	0.912 (4)	0.048*
H4B	0.600 (6)	0.691 (3)	0.793 (4)	0.048*
H4C	0.766 (7)	0.660 (3)	0.923 (4)	0.048*
H4D	0.636 (6)	0.589 (3)	0.831 (4)	0.048*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0214 (3)	0.0215 (3)	0.0176 (3)	0.0007 (2)	0.0050 (2)	−0.0008 (2)
O1	0.0286 (11)	0.0276 (11)	0.0312 (11)	0.0046 (9)	0.0139 (9)	0.0034 (9)
O2	0.0256 (11)	0.0362 (12)	0.0271 (11)	−0.0010 (9)	0.0053 (9)	−0.0093 (9)
O3	0.0396 (13)	0.0268 (11)	0.0213 (10)	0.0015 (9)	0.0076 (9)	0.0011 (8)
S1	0.0246 (4)	0.0238 (4)	0.0192 (3)	0.0024 (3)	0.0053 (3)	0.0028 (3)
O4	0.0310 (11)	0.0317 (12)	0.0485 (13)	−0.0019 (9)	0.0134 (10)	0.0097 (10)
O5	0.0581 (16)	0.0479 (14)	0.0229 (11)	0.0057 (12)	0.0040 (11)	−0.0069 (10)
O6	0.0311 (11)	0.0317 (12)	0.0229 (10)	0.0053 (9)	0.0060 (9)	0.0071 (8)
O7	0.0291 (12)	0.0301 (12)	0.0421 (12)	0.0030 (9)	0.0130 (10)	0.0030 (9)
N1	0.0306 (15)	0.0351 (16)	0.0313 (16)	0.0016 (13)	0.0107 (12)	0.0007 (12)

Geometric parameters (Å, º)

Co1—O1^i	2.064 (2)	O3—H3A	0.84 (1)
Co1—O1	2.064 (2)	O3—H3B	0.84 (1)
Co1—O3^i	2.101 (2)	S1—O5	1.457 (2)
Co1—O3	2.101 (2)	S1—O6	1.476 (2)
Co1—O2	2.103 (2)	S1—O7	1.476 (2)
Co1—O2^i	2.103 (2)	S1—O4	1.477 (2)
O1—H1A	0.84 (1)	N1—H4A	0.83 (4)
O1—H1B	0.83 (1)	N1—H4B	0.82 (4)
O2—H2A	0.83 (1)	N1—H4C	0.80 (4)
O2—H2B	0.83 (1)	N1—H4D	0.85 (4)
O1^i—Co1—O1	180.00 (11)	Co1—O2—H2A	115 (2)
O1^i—Co1—O3^i	89.60 (8)	Co1—O2—H2B	118 (2)
O1—Co1—O3^i	90.40 (8)	H2A—O2—H2B	112 (2)
O1^i—Co1—O3	90.40 (8)	Co1—O3—H3A	113 (2)
O1—Co1—O3	89.60 (8)	Co1—O3—H3B	119 (2)
O3^i—Co1—O3	180.000 (1)	H3A—O3—H3B	109 (2)
O1^i—Co1—O2	91.32 (8)	O5—S1—O6	109.05 (13)
O1—Co1—O2	88.68 (8)	O5—S1—O7	110.67 (14)
O3^i—Co1—O2	88.96 (8)	O6—S1—O7	109.72 (12)
O3—Co1—O2	91.04 (8)	O5—S1—O4	109.65 (14)
O1^i—Co1—O2^i	88.68 (8)	O6—S1—O4	108.14 (13)
O1—Co1—O2^i	91.32 (8)	O7—S1—O4	109.56 (12)
O3^i—Co1—O2^i	91.04 (8)	H4A—N1—H4B	103 (3)
O3—Co1—O2^i	88.96 (8)	H4A—N1—H4C	110 (4)
O2—Co1—O2^i	180.000 (1)	H4B—N1—H4C	119 (4)
Co1—O1—H1A	118 (2)	H4A—N1—H4D	112 (4)
Co1—O1—H1B	117 (2)	H4B—N1—H4D	105 (4)
H1A—O1—H1B	107 (2)	H4C—N1—H4D	108 (4)

Symmetry code: (i) −x, −y+2, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2A···O6^ii	0.83 (1)	1.96 (1)	2.783 (3)	173 (3)
O2—H2B···O7^iii	0.83 (1)	2.01 (1)	2.833 (3)	176 (3)
O3—H3A···O7^iv	0.84 (1)	1.93 (1)	2.759 (3)	172 (3)
O3—H3B···O5^v	0.84 (1)	1.88 (1)	2.710 (3)	177 (4)
O1—H1A···O4^vi	0.84 (1)	1.87 (1)	2.705 (3)	173 (3)
O1—H1B···O6^iii	0.83 (1)	1.94 (1)	2.768 (3)	169 (3)
N1—H4D···O6	0.85 (4)	2.00 (4)	2.847 (4)	171 (3)
N1—H4A···O4^vi	0.83 (4)	2.22 (4)	2.996 (4)	157 (3)
N1—H4A···O5^vi	0.83 (4)	2.47 (4)	3.151 (4)	140 (3)
N1—H4B···O4^iii	0.82 (4)	2.17 (4)	2.973 (4)	166 (4)
N1—H4C···O7^vii	0.80 (4)	2.13 (4)	2.903 (4)	165 (4)

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