Poly[bis­(μ3-dodecyl sulfato)­calcium]

Sakane, G.; Tomohara, M.; Katayama, Y.; Hayashi, K.

doi:10.1107/S1600536810020659

Poly[bis(μ₃-dodecyl sulfato)calcium]

G. Sakane, M. Tomohara, Y. Katayama and K. Hayashi

In the title compound [Ca(C₁₂H₂₅O₄S)₂]_n, the unique Ca^II ion lies on an inversion center and is coordinated in a slightly distorted octahedral environment by six O atoms from dodecyl sulfate anions. The crystal structure is based on hydrocarbon (dodecyl sulfate) layers which sandwich the Ca^II ions. Within the layers, the hydrocarbon zigzag chains are parallel to one another and interact via van der Waals forces.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536810020659/lh5055sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536810020659/lh5055Isup2.hkl Contains datablock I

CCDC reference: 786417

checkCIF report

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.003 Å
R factor = 0.031
wR factor = 0.088
Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93

Author Response: Rigaku R-AXIS IV is an X-ray diffractometer using imaging plates(IPs). Data in the higher resolution shell are less complete because of the data collection on a square IP detector. The overall completeness is rather low, because the long axis is parallel to the beam, causing many overlaps. The crystal is needle-like crystal and mechanically flexible(cutting is impossible). In addition goniometer of this diffractometere has single vertical axis (\f-axis), it is possible to collect only one data set. It is difficult for collecting an additional data set because we can use only a standard arcless goniometer head.


Alert level B
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.89
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.600        191

Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.17
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1
PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced ..........          ?
PLAT156_ALERT_4_C Axial System Input Cell not Standard ...........          ?
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          3

Alert level G
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         25
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7
            S1  -CA1 -S1  -O4   -136.00 16.00   2.346   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         13
            S1  -CA1 -S1  -O2     -6.00 16.00   2.346   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20
            S1  -CA1 -S1  -O3    111.00 16.00   2.346   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         27
            S1  -CA1 -S1  -O1    -16.00 16.00   2.346   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         39
            O2  -CA1 -O2  -S1    -17.00 11.00   2.346   1.555   1.555   1.555
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      31.74 Deg.
              O2   -S1   -CA1     1.555   1.555   1.555
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............         35 Times

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   9 ALERT level G = General alerts; check

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

Comment top

The crystal of the title compound, (I) (Fig. 1), is mechanically flexible because (I) is a two-dimensional layered compound which is characterized by strong covalent bonds and coordination bonds within the layers and weak van der Waals forces between the layers (Fig. 2).

Related literature top

For the atomic force microscopy of the title compound, see: Rodriguez et al. (2002). For the krafft point of the title compound, see: Hato et al. (1973).

Experimental top

The title compound was prepared by the addition of CaCl₂ to sodium dodecyl sulfate (SDS) in a water-ethanol mixed solvent. A crystal suitable for single-crystal X-ray diffraction was selected directly from the prepared sample.

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: Yadokari-XG 2009 (Kabuto et al., 2009); program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Yadokari-XG 2009 (Kabuto et al., 2009) and VESTA (Momma et al., 2008); software used to prepare material for publication: Yadokari-XG 2009.

Figures top

	Fig. 1. The asymmetric unit of (I) with atom labels and 50% probability displacement ellipsoids for non-H atoms. H atoms are shown as spheres of arbitary radius.
	Fig. 2. The packing of (I), viewed along the b axis, showing hydrocarbon (dodecyl sulfate) layers which sandwich Ca atoms.

Poly[bis(µ₃-dodecyl sulfato)calcium] top

Crystal data top

[Ca(C₁₂H₂₅O₄S)₂]	Z = 1
M_r = 570.84	F(000) = 310
Triclinic, P1	D_x = 1.275 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71069 Å
a = 5.3888 (3) Å	Cell parameters from 3581 reflections
b = 5.3834 (3) Å	θ = 1.4–25.5°
c = 29.1922 (16) Å	µ = 0.39 mm⁻¹
α = 93.4321 (19)°	T = 93 K
β = 90.099 (4)°	Needle, colourless
γ = 118.393 (5)°	0.50 × 0.10 × 0.10 mm
V = 743.22 (7) Å³

Data collection top

Rigaku R-AXIS IV diffractometer	2396 reflections with I > 2σ(I)
Radiation source: rotating-anode X-ray	R_int = 0.031
Graphite Monochromator monochromator	θ_max = 25.5°, θ_min = 1.4°
Detector resolution: 10.0 pixels mm^-1	h = −5→5
ω scans	k = −6→6
4361 measured reflections	l = −35→35
2500 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.088	All H-atom parameters refined
S = 1.08	w = 1/[σ²(F_o²) + (0.0512P)² + 0.4436P] where P = (F_o² + 2F_c²)/3
2500 reflections	(Δ/σ)_max = 0.001
235 parameters	Δρ_max = 0.39 e Å⁻³
0 restraints	Δρ_min = −0.43 e Å⁻³

Crystal data top

[Ca(C₁₂H₂₅O₄S)₂]	γ = 118.393 (5)°
M_r = 570.84	V = 743.22 (7) Å³
Triclinic, P1	Z = 1
a = 5.3888 (3) Å	Mo Kα radiation
b = 5.3834 (3) Å	µ = 0.39 mm⁻¹
c = 29.1922 (16) Å	T = 93 K
α = 93.4321 (19)°	0.50 × 0.10 × 0.10 mm
β = 90.099 (4)°

Data collection top

Rigaku R-AXIS IV diffractometer	2396 reflections with I > 2σ(I)
4361 measured reflections	R_int = 0.031
2500 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	0 restraints
wR(F²) = 0.088	All H-atom parameters refined
S = 1.08	Δρ_max = 0.39 e Å⁻³
2500 reflections	Δρ_min = −0.43 e Å⁻³
235 parameters

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. 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 (Å²) top

	x	y	z	U_iso*/U_eq
Ca1	−1.0000	−0.5000	0.5000	0.00470 (14)
S1	−0.37678 (7)	−0.17886 (7)	0.442177 (11)	0.00452 (13)
O1	−0.2874 (2)	−0.2127 (2)	0.39188 (3)	0.0088 (3)
O2	−0.6786 (2)	−0.3652 (2)	0.44018 (3)	0.0082 (2)
O3	−0.3024 (2)	0.1177 (2)	0.45120 (3)	0.0086 (2)
O4	−0.2238 (2)	−0.2644 (2)	0.47274 (3)	0.0106 (3)
C1	0.0057 (3)	−0.0139 (3)	0.38163 (5)	0.0099 (3)
C2	0.0898 (3)	−0.1473 (3)	0.34179 (5)	0.0098 (3)
C3	0.3718 (4)	0.0621 (3)	0.32332 (5)	0.0106 (3)
C4	0.4633 (4)	−0.0705 (3)	0.28353 (5)	0.0110 (3)
C5	0.7364 (4)	0.1365 (3)	0.26211 (5)	0.0108 (3)
C6	0.8242 (4)	0.0010 (3)	0.22225 (5)	0.0113 (3)
C7	1.0951 (4)	0.2073 (3)	0.20023 (5)	0.0121 (3)
C8	1.1836 (4)	0.0689 (3)	0.16093 (5)	0.0121 (3)
C9	1.4510 (4)	0.2760 (4)	0.13817 (5)	0.0135 (4)
C10	1.5462 (4)	0.1376 (4)	0.09979 (5)	0.0141 (4)
C11	1.8122 (4)	0.3468 (4)	0.07713 (6)	0.0202 (4)
C12	1.9121 (5)	0.2066 (5)	0.03986 (6)	0.0248 (4)
H1	−0.004 (5)	0.149 (5)	0.3738 (8)	0.030*
H2	0.129 (5)	0.029 (5)	0.4080 (8)	0.030*
H3	−0.066 (5)	−0.220 (5)	0.3174 (8)	0.030*
H4	0.095 (5)	−0.318 (5)	0.3516 (8)	0.030*
H5	0.352 (5)	0.218 (5)	0.3138 (8)	0.030*
H6	0.512 (5)	0.139 (5)	0.3479 (8)	0.030*
H7	0.302 (5)	−0.159 (5)	0.2590 (8)	0.030*
H8	0.484 (5)	−0.230 (5)	0.2944 (8)	0.030*
H9	0.708 (5)	0.296 (5)	0.2513 (7)	0.030*
H10	0.886 (5)	0.224 (5)	0.2861 (8)	0.030*
H11	0.670 (5)	−0.078 (5)	0.1986 (8)	0.030*
H12	0.850 (5)	−0.157 (5)	0.2328 (8)	0.030*
H13	1.065 (5)	0.367 (5)	0.1885 (8)	0.030*
H14	1.251 (5)	0.302 (5)	0.2243 (8)	0.030*
H15	1.032 (5)	−0.013 (5)	0.1384 (8)	0.030*
H16	1.216 (5)	−0.082 (5)	0.1722 (8)	0.030*
H17	1.415 (5)	0.426 (5)	0.1260 (8)	0.030*
H18	1.606 (5)	0.369 (5)	0.1619 (8)	0.030*
H19	1.399 (5)	0.041 (5)	0.0767 (8)	0.030*
H20	1.580 (5)	−0.007 (5)	0.1123 (8)	0.030*
H21	1.773 (5)	0.488 (5)	0.0641 (8)	0.030*
H22	1.955 (5)	0.437 (5)	0.1011 (8)	0.030*
H23	1.771 (6)	0.110 (5)	0.0152 (9)	0.037*
H24	1.940 (6)	0.050 (5)	0.0518 (8)	0.037*
H25	2.097 (6)	0.344 (5)	0.0273 (8)	0.037*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca1	0.0033 (2)	0.0043 (2)	0.0060 (2)	0.00128 (17)	0.00087 (15)	0.00124 (15)
S1	0.0037 (2)	0.0044 (2)	0.00495 (19)	0.00141 (16)	0.00119 (13)	0.00066 (13)
O1	0.0050 (6)	0.0096 (6)	0.0069 (5)	−0.0003 (4)	0.0035 (4)	−0.0005 (4)
O2	0.0053 (6)	0.0081 (5)	0.0079 (5)	0.0005 (4)	0.0019 (4)	0.0005 (4)
O3	0.0090 (6)	0.0064 (5)	0.0099 (5)	0.0034 (4)	0.0004 (4)	−0.0006 (4)
O4	0.0099 (6)	0.0116 (5)	0.0120 (5)	0.0061 (5)	−0.0008 (4)	0.0036 (4)
C1	0.0061 (8)	0.0096 (8)	0.0106 (7)	0.0008 (6)	0.0044 (6)	0.0015 (6)
C2	0.0083 (8)	0.0110 (8)	0.0091 (7)	0.0039 (6)	0.0033 (6)	0.0005 (6)
C3	0.0091 (9)	0.0122 (8)	0.0099 (7)	0.0045 (6)	0.0036 (6)	0.0023 (6)
C4	0.0096 (8)	0.0130 (8)	0.0107 (7)	0.0057 (6)	0.0037 (6)	0.0015 (6)
C5	0.0094 (9)	0.0127 (8)	0.0103 (7)	0.0051 (7)	0.0043 (6)	0.0026 (6)
C6	0.0096 (9)	0.0149 (8)	0.0106 (7)	0.0066 (7)	0.0033 (6)	0.0019 (6)
C7	0.0094 (8)	0.0145 (8)	0.0116 (7)	0.0050 (7)	0.0050 (6)	0.0016 (6)
C8	0.0110 (9)	0.0150 (8)	0.0110 (7)	0.0066 (7)	0.0038 (6)	0.0019 (6)
C9	0.0117 (9)	0.0168 (9)	0.0128 (7)	0.0075 (7)	0.0064 (6)	0.0024 (6)
C10	0.0130 (9)	0.0187 (9)	0.0119 (7)	0.0087 (7)	0.0042 (6)	0.0009 (6)
C11	0.0215 (10)	0.0244 (10)	0.0181 (8)	0.0131 (8)	0.0113 (7)	0.0060 (7)
C12	0.0256 (11)	0.0392 (12)	0.0179 (9)	0.0216 (9)	0.0116 (7)	0.0067 (8)

Geometric parameters (Å, º) top

Ca1—O4ⁱ	2.2955 (11)	C4—H8	0.99 (2)
Ca1—O4ⁱⁱ	2.2956 (11)	C5—C6	1.529 (2)
Ca1—O3ⁱⁱⁱ	2.3177 (10)	C5—H9	1.01 (2)
Ca1—O3^iv	2.3178 (11)	C5—H10	0.98 (2)
Ca1—O2	2.3544 (10)	C6—C7	1.524 (2)
Ca1—O2^v	2.3544 (10)	C6—H11	0.99 (2)
Ca1—S1^v	3.4589 (4)	C6—H12	0.99 (2)
Ca1—S1	3.4589 (4)	C7—C8	1.528 (2)
S1—O4	1.4474 (11)	C7—H13	1.03 (2)
S1—O2	1.4476 (11)	C7—H14	1.00 (2)
S1—O3	1.4558 (11)	C8—C9	1.525 (2)
S1—O1	1.5732 (10)	C8—H15	0.96 (2)
O1—C1	1.4703 (18)	C8—H16	0.98 (2)
O3—Ca1^vi	2.3177 (10)	C9—C10	1.530 (2)
O4—Ca1^vii	2.2956 (11)	C9—H17	1.00 (2)
C1—C2	1.512 (2)	C9—H18	0.99 (2)
C1—H1	0.94 (2)	C10—C11	1.522 (2)
C1—H2	0.96 (2)	C10—H19	0.96 (2)
C2—C3	1.522 (2)	C10—H20	0.97 (2)
C2—H3	1.01 (2)	C11—C12	1.528 (2)
C2—H4	0.99 (2)	C11—H21	0.98 (2)
C3—C4	1.529 (2)	C11—H22	0.96 (2)
C3—H5	0.95 (2)	C12—H23	0.97 (3)
C3—H6	0.96 (2)	C12—H24	1.00 (3)
C4—C5	1.525 (2)	C12—H25	1.00 (3)
C4—H7	1.03 (2)

O4ⁱ—Ca1—O4ⁱⁱ	179.997 (1)	C2—C3—H6	109.6 (14)
O4ⁱ—Ca1—O3ⁱⁱⁱ	86.81 (4)	C4—C3—H6	111.4 (15)
O4ⁱⁱ—Ca1—O3ⁱⁱⁱ	93.19 (4)	H5—C3—H6	105.4 (19)
O4ⁱ—Ca1—O3^iv	93.19 (4)	C5—C4—C3	114.00 (13)
O4ⁱⁱ—Ca1—O3^iv	86.81 (4)	C5—C4—H7	110.0 (13)
O3ⁱⁱⁱ—Ca1—O3^iv	179.997 (1)	C3—C4—H7	108.4 (14)
O4ⁱ—Ca1—O2	92.58 (4)	C5—C4—H8	109.4 (14)
O4ⁱⁱ—Ca1—O2	87.43 (4)	C3—C4—H8	109.1 (13)
O3ⁱⁱⁱ—Ca1—O2	87.11 (4)	H7—C4—H8	105.6 (19)
O3^iv—Ca1—O2	92.90 (4)	C4—C5—C6	113.36 (13)
O4ⁱ—Ca1—O2^v	87.43 (4)	C4—C5—H9	107.5 (14)
O4ⁱⁱ—Ca1—O2^v	92.57 (4)	C6—C5—H9	110.2 (13)
O3ⁱⁱⁱ—Ca1—O2^v	92.89 (4)	C4—C5—H10	109.0 (14)
O3^iv—Ca1—O2^v	87.10 (4)	C6—C5—H10	111.1 (15)
O2—Ca1—O2^v	179.998 (2)	H9—C5—H10	105.3 (19)
O4ⁱ—Ca1—S1^v	80.30 (3)	C7—C6—C5	113.72 (13)
O4ⁱⁱ—Ca1—S1^v	99.70 (3)	C7—C6—H11	108.4 (13)
O3ⁱⁱⁱ—Ca1—S1^v	75.13 (3)	C5—C6—H11	107.9 (14)
O3^iv—Ca1—S1^v	104.86 (3)	C7—C6—H12	108.5 (14)
O2—Ca1—S1^v	161.13 (3)	C5—C6—H12	110.0 (13)
O2^v—Ca1—S1^v	18.87 (3)	H11—C6—H12	108.1 (19)
O4ⁱ—Ca1—S1	99.70 (3)	C6—C7—C8	113.32 (13)
O4ⁱⁱ—Ca1—S1	80.30 (3)	C6—C7—H13	108.1 (14)
O3ⁱⁱⁱ—Ca1—S1	104.86 (3)	C8—C7—H13	109.9 (13)
O3^iv—Ca1—S1	75.14 (3)	C6—C7—H14	109.6 (13)
O2—Ca1—S1	18.87 (3)	C8—C7—H14	110.4 (14)
O2^v—Ca1—S1	161.13 (3)	H13—C7—H14	105.1 (18)
S1^v—Ca1—S1	180.0	C9—C8—C7	113.44 (13)
O4—S1—O2	113.59 (6)	C9—C8—H15	108.9 (14)
O4—S1—O3	111.92 (6)	C7—C8—H15	107.6 (15)
O2—S1—O3	112.94 (6)	C9—C8—H16	108.1 (15)
O4—S1—O1	107.44 (6)	C7—C8—H16	110.0 (13)
O2—S1—O1	103.17 (6)	H15—C8—H16	108.7 (19)
O3—S1—O1	107.04 (6)	C8—C9—C10	113.78 (14)
O4—S1—Ca1	94.37 (5)	C8—C9—H17	107.8 (14)
O2—S1—Ca1	31.74 (4)	C10—C9—H17	110.3 (13)
O3—S1—Ca1	100.49 (5)	C8—C9—H18	108.8 (13)
O1—S1—Ca1	134.58 (4)	C10—C9—H18	108.4 (14)
C1—O1—S1	115.39 (9)	H17—C9—H18	107.7 (18)
S1—O2—Ca1	129.39 (6)	C11—C10—C9	113.27 (14)
S1—O3—Ca1^vi	138.18 (7)	C11—C10—H19	108.9 (14)
S1—O4—Ca1^vii	160.70 (7)	C9—C10—H19	110.8 (15)
O1—C1—C2	107.53 (12)	C11—C10—H20	109.1 (15)
O1—C1—H1	103.4 (15)	C9—C10—H20	108.9 (14)
C2—C1—H1	112.3 (14)	H19—C10—H20	105.6 (19)
O1—C1—H2	111.0 (14)	C10—C11—C12	113.14 (16)
C2—C1—H2	111.6 (15)	C10—C11—H21	107.9 (15)
H1—C1—H2	111 (2)	C12—C11—H21	110.1 (13)
C1—C2—C3	111.44 (13)	C10—C11—H22	106.5 (14)
C1—C2—H3	107.7 (14)	C12—C11—H22	109.9 (15)
C3—C2—H3	111.5 (13)	H21—C11—H22	109.1 (19)
C1—C2—H4	109.4 (13)	C11—C12—H23	112.2 (16)
C3—C2—H4	111.2 (14)	C11—C12—H24	111.7 (14)
H3—C2—H4	105.3 (19)	H23—C12—H24	103 (2)
C2—C3—C4	112.23 (13)	C11—C12—H25	112.3 (14)
C2—C3—H5	107.4 (15)	H23—C12—H25	111 (2)
C4—C3—H5	110.6 (14)	H24—C12—H25	107 (2)

O4ⁱ—Ca1—S1—O4	161.30 (7)	Ca1—S1—O1—C1	176.64 (8)
O4ⁱⁱ—Ca1—S1—O4	−18.69 (7)	O4—S1—O2—Ca1	56.79 (10)
O3ⁱⁱⁱ—Ca1—S1—O4	−109.44 (5)	O3—S1—O2—Ca1	−72.04 (9)
O3^iv—Ca1—S1—O4	70.56 (5)	O1—S1—O2—Ca1	172.76 (7)
O2—Ca1—S1—O4	−129.73 (10)	O4ⁱ—Ca1—O2—S1	112.94 (8)
O2^v—Ca1—S1—O4	50.26 (10)	O4ⁱⁱ—Ca1—O2—S1	−67.06 (8)
S1^v—Ca1—S1—O4	−136 (16)	O3ⁱⁱⁱ—Ca1—O2—S1	−160.39 (9)
O4ⁱ—Ca1—S1—O2	−68.96 (9)	O3^iv—Ca1—O2—S1	19.61 (9)
O4ⁱⁱ—Ca1—S1—O2	111.04 (9)	O2^v—Ca1—O2—S1	−17 (11)
O3ⁱⁱⁱ—Ca1—S1—O2	20.30 (9)	S1^v—Ca1—O2—S1	180.0
O3^iv—Ca1—S1—O2	−159.71 (9)	O4—S1—O3—Ca1^vi	1.53 (12)
O2^v—Ca1—S1—O2	179.998 (2)	O2—S1—O3—Ca1^vi	131.22 (9)
S1^v—Ca1—S1—O2	−6 (16)	O1—S1—O3—Ca1^vi	−115.93 (9)
O4ⁱ—Ca1—S1—O3	48.05 (5)	Ca1—S1—O3—Ca1^vi	100.63 (9)
O4ⁱⁱ—Ca1—S1—O3	−131.95 (5)	O2—S1—O4—Ca1^vii	80.8 (2)
O3ⁱⁱⁱ—Ca1—S1—O3	137.31 (7)	O3—S1—O4—Ca1^vii	−149.8 (2)
O3^iv—Ca1—S1—O3	−42.70 (7)	O1—S1—O4—Ca1^vii	−32.6 (2)
O2—Ca1—S1—O3	117.01 (9)	Ca1—S1—O4—Ca1^vii	107.0 (2)
O2^v—Ca1—S1—O3	−62.99 (9)	S1—O1—C1—C2	156.54 (11)
S1^v—Ca1—S1—O3	111 (16)	O1—C1—C2—C3	170.34 (13)
O4ⁱ—Ca1—S1—O1	−78.87 (7)	C1—C2—C3—C4	178.97 (14)
O4ⁱⁱ—Ca1—S1—O1	101.13 (7)	C2—C3—C4—C5	176.61 (13)
O3ⁱⁱⁱ—Ca1—S1—O1	10.38 (7)	C3—C4—C5—C6	−179.75 (13)
O3^iv—Ca1—S1—O1	−169.62 (7)	C4—C5—C6—C7	179.24 (13)
O2—Ca1—S1—O1	−9.91 (10)	C5—C6—C7—C8	179.09 (13)
O2^v—Ca1—S1—O1	170.08 (10)	C6—C7—C8—C9	178.78 (14)
S1^v—Ca1—S1—O1	−16 (16)	C7—C8—C9—C10	178.20 (14)
O4—S1—O1—C1	−68.41 (11)	C8—C9—C10—C11	179.60 (15)
O2—S1—O1—C1	171.31 (11)	C9—C10—C11—C12	178.15 (15)
O3—S1—O1—C1	51.95 (12)

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

Experimental details

Crystal data
Chemical formula	[Ca(C₁₂H₂₅O₄S)₂]
M_r	570.84
Crystal system, space group	Triclinic, P1
Temperature (K)	93
a, b, c (Å)	5.3888 (3), 5.3834 (3), 29.1922 (16)
α, β, γ (°)	93.4321 (19), 90.099 (4), 118.393 (5)
V (Å³)	743.22 (7)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	0.39
Crystal size (mm)	0.50 × 0.10 × 0.10

Data collection
Diffractometer	Rigaku R-AXIS IV diffractometer
Absorption correction	–
No. of measured, independent and observed [I > 2σ(I)] reflections	4361, 2500, 2396
R_int	0.031
(sin θ/λ)_max (Å⁻¹)	0.606

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.031, 0.088, 1.08
No. of reflections	2500
No. of parameters	235
H-atom treatment	All H-atom parameters refined
Δρ_max, Δρ_min (e Å⁻³)	0.39, −0.43

Computer programs: PROCESS-AUTO (Rigaku, 1998), SIR2004 (Burla et al., 2005), SHELXL97 (Sheldrick, 2008), Yadokari-XG 2009 (Kabuto et al., 2009) and VESTA (Momma et al., 2008), Yadokari-XG 2009.

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Poly[bis­(μ3-dodecyl sulfato)­calcium]

Supporting information

Key indicators

checkCIF/PLATON results

Poly[bis(μ₃-dodecyl sulfato)calcium]