A one-dimensional coordination polymer with alternating CeN3O6 and SrNO7 polyhedra

Sailaja, S.; Rajasekharan, M.V.

doi:10.1107/S1600536801010741

A one-dimensional coordination polymer with alternating CeN₃O₆ and SrNO₇ polyhedra

The structure of the title compound, (pyridine-2,6-dicarboxylic acid)triaquastrontium(II) tris(pyridine-2,6-dicarboxylato)cerium(IV) hexahydrate, [Sr(C₇H₅NO₄)(H₂O)₃][Ce(C₇H₃NO₄)₃]·6H₂O or [Sr(dipicH₂)(OH₂)₃][Ce(dipic)₃]·6H₂O, consists of a one-dimensional chain of alternate tricapped trigonal prismatic and square antiprismatic polyhedra made up of [Ce(dipic)₃]^2- and [Sr(dipicH₂)(OH₂)₃]²⁺ ions, respectively, linked by the carboxylate groups.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801010741/ci6024sup1.cif Contains datablocks 1, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536801010741/ci6024Isup2.hkl Contains datablock I

CCDC reference: 170864

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.015 Å
H-atom completeness 44%
Disorder in solvent or counterion
R factor = 0.067
wR factor = 0.197
Data-to-parameter ratio = 13.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
          Tmin and Tmax reported:      0.575     0.900
          Tmin and Tmax expected:      0.380     0.777
          RR =      1.307
          Please check that your absorption correction is appropriate.

PLAT_302  Alert C Anion/Solvent Disorder .......................      50.00 Perc.

PLAT_369  Alert C Long   C(sp2)-C(sp2) Bond  C15    -   C16    =       1.53 Ang.

General Notes



FORMU_01  There is a discrepancy between the atom counts in the
          _chemical_formula_sum and the formula from the _atom_site* data.
          Atom count from _chemical_formula_sum:C28 H32 Ce1 N4 O25 Sr1
          Atom count from the _atom_site data:  C28 H14 Ce1 N4 O25 Sr1

ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      0.864
          Tmax scaled      0.777 Tmin scaled      0.497

ABSTY_01  Extra text has been found in the _exptl_absorpt_correction_type
          field, which should be only a single keyword. A literature
          citation should be included in the _exptl_absorpt_process_details
          field.

CELLZ_01
         From the CIF: _cell_formula_units_Z    2
         From the CIF: _chemical_formula_sum  C28 H32 Ce N4 O25 Sr
         TEST: Compare cell contents of formula and atom_site data

         atom    Z*formula  cif sites diff
         C         56.00     56.00    0.00
         H         64.00     28.00   36.00
         Ce         2.00      2.00    0.00
         N          8.00      8.00    0.00
         O         50.00     50.00    0.00
         Sr         2.00      2.00    0.00
          Difference between formula and atom_site contents detected.
          WARNING: H atoms missing from atom site list. Is this intentional?

CHEMW_03
         From the CIF: _cell_formula_units_Z                    2
         From the CIF: _chemical_formula_weight          1052.32
         TEST: Calculate formula weight from _atom_site_*
         atom     mass    num     sum
         C        12.01   28.00  336.31
         H         1.01   14.00   14.11
         N        14.01    4.00   56.03
         O        16.00   25.00  399.98
         Sr       87.62    1.00   87.62
         Ce      140.12    1.00  140.12
         Calculated formula weight             1034.16
          The ratio of given/expected molecular weight as calculated
          from the _atom_site* data lies outside
          the range 0.99 <> 1.01


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check

Comment top

Rapid progress in the field of coordination polymers is due to their expected unusual and desirable properties in the field of material science (Chen & Suslick, 1993; Swiegers & Malefetse, 2000). Ligands capable of bridging metal centers are well suited for assembling the metal centers to form chains (Sailaja & Rajasekharan, 2000). Dipicolinic acid (dipicH₂), is a multifunctional ligand which can act as a bridging as well as a chelating ligand. Mononuclear and three-dimensional networks were observed in many compounds containing dipicH₂, a trivalent lanthanide ion and the Na⁺ ion (Albertson, 1970; 1972a,b,c). A linear chain involving alternate coordinate and hydrogen-bond bridges was found in Na₃Yb(dipic)₃^.NaClO₄^.10H₂O (Albertson, 1972b). A fully coordinatively bridged infinite linear chain involving Ce⁴⁺, Ca²⁺ and dipicH₂ was reported previously from our laboratory, viz. [Ca(dipicH₂)(OH₂)₃][Ce(dipic)₃]^.5H₂O (Swarnabala & Rajasekharan, 1998). In this paper, we report the Sr analog of this compound, i.e. [Sr(dipicH₂)(OH₂)₃][Ce(dipic)₃]·6H₂O, (I).

Compound (I) consists of alternating nine-coordinate Ce⁴⁺ and eight-coordinate Sr²⁺, assembled in the form of a one-dimensional chain, by the bridging carboxylate groups of dipic^2-. Three tridentate dipic^2- ligands coordinate to Ce⁴⁺ in a slightly distorted tricapped trigonal prismatic mode. One tridentate dipicH₂ and three water molecules are coordinated to Sr²⁺. Eight-coordination around Sr²⁺ is achieved by sharing the carboxylate O atoms from two dipic^2- ligands of adjacent [Ce(dipic)₃]^2- units. This results in a distorted square antiprismatic geometry for the Sr²⁺ unit. Along the chain, the Ce···Sr distances alternate between 5.04 (16) and 6.02 (18) Å.

The cerium coordination polyhedron is essentially same as that found in the calcium analog. As expected, the Sr—(O,N) distances are longer (by about 0.1 Å) than the Ca—(O,N) distances. The structure is essentially isomorphous with that of the calcium analog (Swarnabala & Rajasekharan, 1998). In both structures, six out of the total eight solvent water sites have partial occupation factors. Refinement suggests the present compound to be a hexahydrate, while the calcium structure was a pentahydrate.

Experimental top

To a 5 ml aqueous solution of SrCl₂^.6H₂O (0.267 g, 1.00 mmol) and (NH₄)₂Ce(NO₃)₆ (0.550 g, 1.00 mmol), 40 ml of a methanolic solution of dipicH₂ (0.668 g, 4.00 mmol) was added slowly while stirring. As the methanolic solution was being added, the colour changed from deep-red to orange to pale-yellow. After stirring for about 5 min, the precipitate which formed was separated by filtration. The clear filtrate gave a yellow crystalline material. Yield 0.696 g (0.661 mmol, 66%). Recrystallization from hot water yielded pale-yellow single crystals of (I) suitable for X-ray data collection.

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: Xtal3.4 (Hall et al., 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.

Figures top

	Fig. 1. ORTEPIII view (Burnett & Johnson, 1996) of the cationic unit with the atom numbering. Displacement ellipsoids are shown at 50% probability level. Ring and water H atoms have been omitted for clarity. [Symmetry code: (i) 1 + x, 1 + y, z.]
	Fig. 2. ORTEPIII view (Burnett & Johnson, 1996) of the anionic unit with the atom numbering. Displacement ellipsoids are shown at 50% probability level. Ring H atoms have been omitted for clarity.
	Fig. 3. The polymeric chain showing alternating coordination polyhedra. N atoms are shown as `footballs', water O atoms are shown as large shaded `footballs' and carboxyl O atoms are shown as large open circles.

(Pyridine-2,6-dicarboxylic acid)triaquastrontium(II) tris(pyridine-2,6- dicarboxylato)Ce(IV) hexahydrate top

Crystal data top

[Sr(C₇H₅NO₄)(H₂O)₃][Ce(C₇H₃NO₄)₃]·6H₂O	Z = 2
M_r = 1052.32	F(000) = 1048
Triclinic, P1	D_x = 1.723 Mg m⁻³
a = 11.206 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.811 (2) Å	Cell parameters from 25 reflections
c = 16.208 (4) Å	θ = 15.0–18.0°
α = 96.032 (17)°	µ = 2.52 mm⁻¹
β = 103.54 (2)°	T = 293 K
γ = 113.191 (16)°	Hexagonal prism, pale yellow
V = 2028.0 (9) Å³	0.40 × 0.40 × 0.10 mm

Data collection top

Enraf-Nonius CAD-4 diffractometer	5483 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.020
Graphite monochromator	θ_max = 25.4°, θ_min = 1.8°
ω–2θ scans	h = −13→12
Absorption correction: semi-empirical (using intensity measurements) (North et al., 1968)	k = −15→15
T_min = 0.575, T_max = 0.900	l = 0→19
7320 measured reflections	2 standard reflections every 250 reflections
7217 independent reflections	intensity decay: none

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)] = 0.067	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.197	H-atom parameters constrained
S = 1.06	w = 1/[σ²(F_o²) + (0.1388P)² + 0.5844P] where P = (F_o² + 2F_c²)/3
7217 reflections	(Δ/σ)_max = 0.026
552 parameters	Δρ_max = 1.67 e Å⁻³
0 restraints	Δρ_min = −3.20 e Å⁻³

Crystal data top

[Sr(C₇H₅NO₄)(H₂O)₃][Ce(C₇H₃NO₄)₃]·6H₂O	γ = 113.191 (16)°
M_r = 1052.32	V = 2028.0 (9) Å³
Triclinic, P1	Z = 2
a = 11.206 (4) Å	Mo Kα radiation
b = 12.811 (2) Å	µ = 2.52 mm⁻¹
c = 16.208 (4) Å	T = 293 K
α = 96.032 (17)°	0.40 × 0.40 × 0.10 mm
β = 103.54 (2)°

Data collection top

Enraf-Nonius CAD-4 diffractometer	5483 reflections with I > 2σ(I)
Absorption correction: semi-empirical (using intensity measurements) (North et al., 1968)	R_int = 0.020
T_min = 0.575, T_max = 0.900	2 standard reflections every 250 reflections
7320 measured reflections	intensity decay: none
7217 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.067	0 restraints
wR(F²) = 0.197	H-atom parameters constrained
S = 1.06	Δρ_max = 1.67 e Å⁻³
7217 reflections	Δρ_min = −3.20 e Å⁻³
552 parameters

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ce	0.61246 (5)	0.26956 (4)	0.74206 (3)	0.02600 (18)
Sr	1.04074 (9)	0.76492 (7)	0.70599 (5)	0.0342 (2)
O1	0.7898 (6)	0.4275 (5)	0.7162 (4)	0.0351 (13)
O2	0.9951 (7)	0.5786 (6)	0.7610 (5)	0.0558 (19)
O3	0.6286 (6)	0.1792 (5)	0.8616 (4)	0.0417 (15)
O4	0.7337 (10)	0.1544 (8)	0.9868 (5)	0.083 (3)
O5	0.7215 (7)	0.1568 (5)	0.7066 (4)	0.0427 (16)
O6	0.7816 (8)	0.0542 (7)	0.6188 (5)	0.063 (2)
O7	0.4842 (6)	0.3372 (5)	0.6464 (4)	0.0375 (14)
O8	0.3865 (8)	0.3557 (6)	0.5154 (5)	0.0537 (19)
O9	0.6379 (6)	0.4326 (5)	0.8366 (4)	0.0394 (15)
O10	0.5650 (8)	0.5369 (6)	0.9133 (5)	0.059 (2)
O11	0.4236 (6)	0.0872 (5)	0.6909 (4)	0.0375 (14)
O12	0.2268 (7)	−0.0492 (5)	0.6922 (4)	0.0461 (16)
O13	1.1493 (7)	0.6548 (6)	0.6245 (4)	0.0454 (16)
O14	1.1693 (8)	0.5763 (6)	0.5038 (5)	0.0508 (18)
H14	1.2366	0.5752	0.5364	0.076*
O15	0.9144 (7)	0.8780 (6)	0.6250 (4)	0.0434 (16)
O16	0.8281 (8)	0.9274 (6)	0.5051 (5)	0.0532 (19)
H16	0.8278	0.9795	0.5390	0.080*
OW1	1.2506 (10)	0.8192 (9)	0.8348 (6)	0.109 (4)
OW2	0.9714 (11)	0.8467 (9)	0.8291 (7)	0.094 (3)
OW3	0.7816 (8)	0.6227 (7)	0.6421 (5)	0.067 (2)
N1	0.8427 (7)	0.3472 (6)	0.8542 (4)	0.0328 (16)
N2	0.5871 (7)	0.2118 (5)	0.5835 (4)	0.0297 (15)
N3	0.4121 (7)	0.2464 (6)	0.7947 (4)	0.0279 (14)
N4	0.9986 (7)	0.7485 (6)	0.5349 (5)	0.0312 (16)
C1	0.9095 (10)	0.4871 (7)	0.7682 (6)	0.036 (2)
C2	0.9485 (9)	0.4375 (7)	0.8443 (6)	0.0327 (19)
C3	1.0780 (10)	0.4792 (8)	0.9021 (6)	0.042 (2)
H3	1.1507	0.5413	0.8947	0.050*
C4	1.0967 (11)	0.4264 (10)	0.9709 (6)	0.051 (3)
H4	1.1829	0.4530	1.0105	0.061*
C5	0.9875 (10)	0.3337 (9)	0.9814 (6)	0.047 (2)
H5	0.9988	0.2972	1.0274	0.057*
C6	0.8611 (10)	0.2976 (8)	0.9209 (6)	0.041 (2)
C7	0.7318 (11)	0.2023 (9)	0.9240 (7)	0.048 (2)
C8	0.7232 (9)	0.1149 (7)	0.6321 (6)	0.039 (2)
C9	0.6459 (8)	0.1464 (7)	0.5579 (6)	0.0328 (19)
C10	0.6330 (10)	0.1119 (8)	0.4714 (6)	0.044 (2)
H10	0.6758	0.0677	0.4548	0.053*
C11	0.5557 (12)	0.1445 (9)	0.4114 (6)	0.052 (3)
H11	0.5444	0.1220	0.3526	0.062*
C12	0.4935 (10)	0.2113 (9)	0.4373 (6)	0.046 (2)
H12	0.4397	0.2332	0.3965	0.055*
C13	0.5132 (9)	0.2443 (7)	0.5248 (6)	0.035 (2)
C14	0.4551 (9)	0.3180 (7)	0.5631 (6)	0.035 (2)
C15	0.5489 (10)	0.4461 (8)	0.8672 (6)	0.039 (2)
C16	0.4160 (9)	0.3360 (8)	0.8483 (6)	0.035 (2)
C17	0.3071 (10)	0.3265 (9)	0.8779 (6)	0.046 (2)
H17	0.3089	0.3902	0.9123	0.055*
C18	0.1957 (12)	0.2200 (9)	0.8549 (7)	0.053 (3)
H18	0.1228	0.2110	0.8761	0.063*
C19	0.1900 (9)	0.1251 (8)	0.8003 (6)	0.038 (2)
H19	0.1143	0.0533	0.7841	0.046*
C20	0.3016 (8)	0.1424 (7)	0.7712 (5)	0.0298 (18)
C21	0.3160 (9)	0.0505 (7)	0.7140 (5)	0.0313 (18)
C22	1.1247 (10)	0.6358 (7)	0.5467 (7)	0.040 (2)
C23	1.0408 (9)	0.6826 (7)	0.4902 (6)	0.0346 (19)
C24	1.0095 (11)	0.6598 (9)	0.4026 (7)	0.048 (2)
H24	1.0387	0.6126	0.3734	0.057*
C25	0.9309 (14)	0.7103 (11)	0.3574 (7)	0.064 (3)
H25	0.9050	0.6954	0.2969	0.077*
C26	0.8932 (12)	0.7805 (10)	0.4023 (7)	0.056 (3)
H26	0.8442	0.8169	0.3735	0.067*
C27	0.9284 (10)	0.7970 (7)	0.4911 (6)	0.035 (2)
C28	0.8911 (9)	0.8725 (8)	0.5494 (7)	0.038 (2)
OW4	0.6640 (10)	0.4769 (8)	0.4002 (7)	0.084 (3)
OW5	0.5936 (9)	0.3508 (9)	0.0563 (7)	0.089 (3)
OW6	0.7036 (17)	0.4313 (14)	0.2391 (8)	0.101 (5)	0.70
OW7	0.5650 (14)	0.8877 (13)	0.0167 (10)	0.097 (5)	0.70
OW8	0.8501 (17)	0.9880 (13)	0.0117 (9)	0.099 (5)	0.70
OW9	0.7706 (17)	0.7504 (12)	0.9061 (12)	0.092 (5)	0.60
OW10	0.1684 (18)	0.9865 (17)	0.1906 (13)	0.128 (7)	0.70
OW11	0.4813 (17)	0.0791 (13)	0.1659 (12)	0.107 (7)	0.60

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ce	0.0312 (3)	0.0180 (3)	0.0284 (3)	0.01094 (19)	0.00796 (19)	0.00485 (17)
Sr	0.0411 (5)	0.0227 (4)	0.0349 (5)	0.0101 (4)	0.0102 (4)	0.0081 (3)
O1	0.039 (3)	0.028 (3)	0.035 (3)	0.012 (3)	0.010 (3)	0.009 (3)
O2	0.041 (4)	0.035 (4)	0.084 (5)	0.005 (3)	0.020 (4)	0.030 (4)
O3	0.043 (4)	0.032 (3)	0.042 (4)	0.010 (3)	0.005 (3)	0.017 (3)
O4	0.092 (7)	0.091 (7)	0.066 (5)	0.030 (6)	0.022 (5)	0.063 (5)
O5	0.063 (4)	0.034 (3)	0.041 (4)	0.032 (3)	0.013 (3)	0.010 (3)
O6	0.077 (6)	0.061 (5)	0.082 (6)	0.055 (5)	0.034 (5)	0.016 (4)
O7	0.045 (4)	0.041 (4)	0.034 (3)	0.030 (3)	0.006 (3)	0.006 (3)
O8	0.062 (5)	0.057 (5)	0.049 (4)	0.040 (4)	0.002 (3)	0.015 (3)
O9	0.041 (4)	0.025 (3)	0.041 (3)	0.008 (3)	0.008 (3)	−0.003 (3)
O10	0.065 (5)	0.032 (4)	0.071 (5)	0.013 (4)	0.029 (4)	−0.015 (3)
O11	0.038 (3)	0.025 (3)	0.045 (4)	0.009 (3)	0.015 (3)	0.001 (3)
O12	0.047 (4)	0.024 (3)	0.054 (4)	0.006 (3)	0.012 (3)	0.006 (3)
O13	0.065 (5)	0.041 (4)	0.048 (4)	0.037 (4)	0.020 (3)	0.017 (3)
O14	0.068 (5)	0.044 (4)	0.057 (4)	0.040 (4)	0.022 (4)	0.011 (3)
O15	0.063 (4)	0.042 (4)	0.038 (4)	0.037 (4)	0.013 (3)	0.009 (3)
O16	0.077 (5)	0.048 (4)	0.060 (4)	0.051 (4)	0.019 (4)	0.017 (3)
OW1	0.083 (7)	0.105 (8)	0.079 (7)	−0.004 (6)	−0.013 (5)	0.042 (6)
OW2	0.114 (8)	0.074 (6)	0.094 (7)	0.031 (6)	0.057 (6)	0.000 (5)
OW3	0.049 (4)	0.048 (4)	0.081 (6)	0.007 (4)	−0.001 (4)	0.026 (4)
N1	0.045 (4)	0.026 (4)	0.027 (4)	0.016 (3)	0.008 (3)	0.004 (3)
N2	0.040 (4)	0.018 (3)	0.032 (4)	0.013 (3)	0.012 (3)	0.007 (3)
N3	0.035 (4)	0.022 (3)	0.032 (4)	0.017 (3)	0.010 (3)	0.006 (3)
N4	0.038 (4)	0.020 (3)	0.038 (4)	0.015 (3)	0.010 (3)	0.009 (3)
C1	0.045 (5)	0.025 (4)	0.043 (5)	0.017 (4)	0.017 (4)	0.008 (4)
C2	0.034 (5)	0.021 (4)	0.041 (5)	0.012 (4)	0.010 (4)	0.000 (4)
C3	0.040 (5)	0.032 (5)	0.049 (6)	0.015 (4)	0.010 (4)	−0.002 (4)
C4	0.044 (6)	0.060 (7)	0.041 (5)	0.034 (5)	−0.012 (4)	−0.007 (5)
C5	0.050 (6)	0.045 (6)	0.041 (5)	0.027 (5)	−0.006 (4)	0.002 (4)
C6	0.053 (6)	0.035 (5)	0.031 (5)	0.018 (4)	0.009 (4)	0.008 (4)
C7	0.059 (6)	0.040 (5)	0.050 (6)	0.025 (5)	0.017 (5)	0.014 (5)
C8	0.042 (5)	0.023 (4)	0.050 (6)	0.015 (4)	0.013 (4)	0.004 (4)
C9	0.028 (4)	0.017 (4)	0.048 (5)	0.003 (3)	0.015 (4)	0.004 (4)
C10	0.051 (6)	0.031 (5)	0.045 (6)	0.013 (4)	0.016 (5)	−0.003 (4)
C11	0.069 (7)	0.044 (6)	0.034 (5)	0.012 (5)	0.025 (5)	−0.001 (4)
C12	0.043 (5)	0.043 (6)	0.038 (5)	0.010 (5)	0.005 (4)	0.008 (4)
C13	0.038 (5)	0.020 (4)	0.038 (5)	0.006 (4)	0.008 (4)	0.001 (4)
C14	0.036 (5)	0.022 (4)	0.041 (5)	0.009 (4)	0.008 (4)	0.004 (4)
C15	0.047 (5)	0.032 (5)	0.034 (5)	0.017 (4)	0.008 (4)	0.000 (4)
C16	0.045 (5)	0.033 (5)	0.034 (5)	0.022 (4)	0.015 (4)	0.004 (4)
C17	0.057 (6)	0.041 (5)	0.047 (6)	0.028 (5)	0.020 (5)	0.003 (4)
C18	0.060 (7)	0.054 (7)	0.048 (6)	0.024 (6)	0.025 (5)	0.010 (5)
C19	0.041 (5)	0.031 (5)	0.050 (5)	0.019 (4)	0.020 (4)	0.012 (4)
C20	0.033 (4)	0.027 (4)	0.032 (4)	0.014 (4)	0.012 (4)	0.010 (3)
C21	0.035 (5)	0.023 (4)	0.036 (5)	0.011 (4)	0.010 (4)	0.011 (4)
C22	0.045 (5)	0.019 (4)	0.055 (6)	0.014 (4)	0.011 (5)	0.004 (4)
C23	0.041 (5)	0.024 (4)	0.039 (5)	0.014 (4)	0.012 (4)	0.005 (4)
C24	0.060 (6)	0.048 (6)	0.045 (6)	0.033 (5)	0.019 (5)	0.008 (5)
C25	0.096 (9)	0.085 (9)	0.031 (5)	0.055 (8)	0.023 (6)	0.016 (5)
C26	0.079 (8)	0.060 (7)	0.047 (6)	0.048 (6)	0.016 (5)	0.019 (5)
C27	0.048 (5)	0.024 (4)	0.039 (5)	0.019 (4)	0.014 (4)	0.009 (4)
C28	0.031 (5)	0.028 (5)	0.055 (6)	0.016 (4)	0.009 (4)	0.011 (4)
OW4	0.089 (7)	0.071 (6)	0.121 (8)	0.058 (6)	0.038 (6)	0.035 (6)
OW5	0.063 (6)	0.088 (7)	0.108 (8)	0.033 (5)	0.020 (5)	0.003 (6)
OW6	0.143 (14)	0.137 (13)	0.062 (8)	0.114 (12)	0.008 (8)	0.009 (8)
OW7	0.069 (9)	0.076 (9)	0.115 (12)	0.012 (7)	0.001 (8)	0.033 (9)
OW8	0.138 (14)	0.081 (10)	0.084 (10)	0.066 (10)	0.013 (9)	0.014 (8)
OW9	0.092 (12)	0.049 (8)	0.142 (15)	0.015 (8)	0.070 (11)	0.031 (9)
OW10	0.125 (14)	0.178 (18)	0.163 (16)	0.113 (14)	0.063 (12)	0.126 (15)
OW11	0.077 (11)	0.058 (9)	0.115 (14)	−0.025 (8)	−0.010 (10)	0.035 (9)

Geometric parameters (Å, º) top

Ce—O7	2.333 (6)	N3—C16	1.343 (10)
Ce—O9	2.334 (6)	N3—C20	1.352 (10)
Ce—O5	2.336 (6)	N4—C27	1.314 (11)
Ce—O11	2.346 (6)	N4—C23	1.344 (11)
Ce—O3	2.366 (6)	C1—C2	1.499 (12)
Ce—O1	2.371 (6)	C2—C3	1.385 (13)
Ce—N3	2.507 (7)	C3—C4	1.381 (14)
Ce—N2	2.515 (7)	C3—H3	0.9300
Ce—N1	2.520 (7)	C4—C5	1.390 (15)
Sr—O2	2.540 (7)	C4—H4	0.9300
Sr—OW1	2.545 (9)	C5—C6	1.386 (13)
Sr—O12ⁱ	2.547 (6)	C5—H5	0.9300
Sr—OW2	2.571 (9)	C6—C7	1.499 (14)
Sr—OW3	2.617 (8)	C8—C9	1.500 (13)
Sr—O13	2.632 (6)	C9—C10	1.381 (13)
Sr—O15	2.640 (6)	C10—C11	1.360 (15)
Sr—N4	2.673 (7)	C10—H10	0.9300
O1—C1	1.273 (11)	C11—C12	1.388 (15)
O2—C1	1.226 (11)	C11—H11	0.9300
O3—C7	1.251 (12)	C12—C13	1.376 (13)
O4—C7	1.244 (12)	C12—H12	0.9300
O5—C8	1.276 (11)	C13—C14	1.500 (12)
O6—C8	1.229 (11)	C15—C16	1.530 (13)
O7—C14	1.285 (10)	C16—C17	1.380 (13)
O8—C14	1.231 (11)	C17—C18	1.375 (14)
O9—C15	1.273 (11)	C17—H17	0.9300
O10—C15	1.237 (11)	C18—C19	1.397 (13)
O11—C21	1.271 (10)	C18—H18	0.9300
O12—C21	1.221 (10)	C19—C20	1.384 (12)
O12—Srⁱⁱ	2.547 (6)	C19—H19	0.9300
O13—C22	1.203 (11)	C20—C21	1.504 (12)
O14—C22	1.290 (11)	C22—C23	1.496 (13)
O14—H14	0.8200	C23—C24	1.350 (13)
O15—C28	1.180 (11)	C24—C25	1.406 (15)
O16—C28	1.331 (11)	C24—H24	0.9300
O16—H16	0.8200	C25—C26	1.350 (15)
N1—C6	1.326 (11)	C25—H25	0.9300
N1—C2	1.347 (11)	C26—C27	1.369 (13)
N2—C13	1.323 (11)	C26—H26	0.9300
N2—C9	1.340 (11)	C27—C28	1.521 (12)

O7—Ce—O9	80.2 (2)	C27—N4—Sr	121.5 (6)
O7—Ce—O5	127.1 (2)	C23—N4—Sr	120.3 (5)
O9—Ce—O5	144.5 (2)	O2—C1—O1	126.5 (9)
O7—Ce—O11	86.3 (2)	O2—C1—C2	117.8 (8)
O9—Ce—O11	128.1 (2)	O1—C1—C2	115.7 (7)
O5—Ce—O11	80.9 (2)	N1—C2—C3	121.3 (8)
O7—Ce—O3	147.0 (2)	N1—C2—C1	113.4 (7)
O9—Ce—O3	88.5 (2)	C3—C2—C1	125.3 (8)
O5—Ce—O3	78.2 (2)	C4—C3—C2	118.3 (9)
O11—Ce—O3	76.6 (2)	C4—C3—H3	120.8
O7—Ce—O1	80.0 (2)	C2—C3—H3	120.8
O9—Ce—O1	75.7 (2)	C3—C4—C5	120.4 (9)
O5—Ce—O1	86.4 (2)	C3—C4—H4	119.8
O11—Ce—O1	150.1 (2)	C5—C4—H4	119.8
O3—Ce—O1	127.1 (2)	C6—C5—C4	117.5 (9)
O7—Ce—N3	74.2 (2)	C6—C5—H5	121.2
O9—Ce—N3	64.3 (2)	C4—C5—H5	121.2
O5—Ce—N3	138.4 (2)	N1—C6—C5	122.4 (9)
O11—Ce—N3	63.8 (2)	N1—C6—C7	112.9 (8)
O3—Ce—N3	73.0 (2)	C5—C6—C7	124.7 (9)
O1—Ce—N3	135.1 (2)	O4—C7—O3	125.5 (10)
O7—Ce—N2	64.0 (2)	O4—C7—C6	119.1 (10)
O9—Ce—N2	137.0 (2)	O3—C7—C6	115.4 (8)
O5—Ce—N2	63.1 (2)	O6—C8—O5	125.4 (9)
O11—Ce—N2	74.7 (2)	O6—C8—C9	120.6 (9)
O3—Ce—N2	134.5 (2)	O5—C8—C9	114.0 (7)
O1—Ce—N2	75.4 (2)	N2—C9—C10	122.2 (9)
N3—Ce—N2	121.9 (2)	N2—C9—C8	113.0 (7)
O7—Ce—N1	139.0 (2)	C10—C9—C8	124.8 (8)
O9—Ce—N1	72.6 (2)	C11—C10—C9	117.7 (9)
O5—Ce—N1	71.9 (2)	C11—C10—H10	121.1
O11—Ce—N1	134.7 (2)	C9—C10—H10	121.1
O3—Ce—N1	62.9 (2)	C10—C11—C12	120.5 (9)
O1—Ce—N1	64.1 (2)	C10—C11—H11	119.8
N3—Ce—N1	117.8 (2)	C12—C11—H11	119.8
N2—Ce—N1	120.2 (2)	C13—C12—C11	118.4 (9)
O2—Sr—OW1	76.0 (3)	C13—C12—H12	120.8
O2—Sr—O12ⁱ	144.2 (2)	C11—C12—H12	120.8
OW1—Sr—O12ⁱ	72.8 (3)	N2—C13—C12	121.5 (9)
O2—Sr—OW2	90.4 (3)	N2—C13—C14	113.8 (7)
OW1—Sr—OW2	79.3 (4)	C12—C13—C14	124.7 (9)
O12ⁱ—Sr—OW2	100.5 (3)	O8—C14—O7	125.1 (9)
O2—Sr—OW3	70.6 (2)	O8—C14—C13	120.1 (8)
OW1—Sr—OW3	142.8 (3)	O7—C14—C13	114.8 (8)
O12ⁱ—Sr—OW3	143.7 (2)	O10—C15—O9	125.5 (9)
OW2—Sr—OW3	85.0 (3)	O10—C15—C16	119.6 (9)
O2—Sr—O13	74.2 (2)	O9—C15—C16	114.8 (7)
OW1—Sr—O13	84.6 (3)	N3—C16—C17	121.7 (9)
O12ⁱ—Sr—O13	85.7 (2)	N3—C16—C15	112.3 (7)
OW2—Sr—O13	160.0 (3)	C17—C16—C15	125.9 (8)
OW3—Sr—O13	101.3 (3)	C18—C17—C16	118.1 (9)
O2—Sr—O15	141.8 (2)	C18—C17—H17	121.0
OW1—Sr—O15	135.9 (3)	C16—C17—H17	121.0
O12ⁱ—Sr—O15	74.0 (2)	C17—C18—C19	121.3 (10)
OW2—Sr—O15	79.0 (3)	C17—C18—H18	119.4
OW3—Sr—O15	71.9 (2)	C19—C18—H18	119.4
O13—Sr—O15	120.9 (2)	C20—C19—C18	117.3 (9)
O2—Sr—N4	117.4 (2)	C20—C19—H19	121.4
OW1—Sr—N4	133.9 (3)	C18—C19—H19	121.4
O12ⁱ—Sr—N4	74.9 (2)	N3—C20—C19	121.6 (8)
OW2—Sr—N4	139.1 (3)	N3—C20—C21	113.2 (7)
OW3—Sr—N4	77.7 (2)	C19—C20—C21	125.1 (8)
O13—Sr—N4	60.8 (2)	O12—C21—O11	125.6 (8)
O15—Sr—N4	60.4 (2)	O12—C21—C20	119.9 (8)
C1—O1—Ce	126.3 (5)	O11—C21—C20	114.5 (7)
C1—O2—Sr	146.9 (7)	O13—C22—O14	124.2 (9)
C7—O3—Ce	128.1 (6)	O13—C22—C23	122.3 (8)
C8—O5—Ce	129.4 (6)	O14—C22—C23	113.4 (9)
C14—O7—Ce	127.6 (5)	N4—C23—C24	123.3 (9)
C15—O9—Ce	127.9 (6)	N4—C23—C22	113.6 (8)
C21—O11—Ce	128.1 (5)	C24—C23—C22	123.1 (8)
C21—O12—Srⁱⁱ	158.0 (6)	C23—C24—C25	117.2 (9)
C22—O13—Sr	122.3 (6)	C23—C24—H24	121.4
C22—O14—H14	109.5	C25—C24—H24	121.4
C28—O15—Sr	122.6 (6)	C26—C25—C24	119.6 (10)
C28—O16—H16	109.5	C26—C25—H25	120.2
C6—N1—C2	120.1 (8)	C24—C25—H25	120.2
C6—N1—Ce	120.5 (6)	C25—C26—C27	118.7 (10)
C2—N1—Ce	119.4 (5)	C25—C26—H26	120.6
C13—N2—C9	119.7 (7)	C27—C26—H26	120.6
C13—N2—Ce	119.8 (5)	N4—C27—C26	123.0 (8)
C9—N2—Ce	120.5 (6)	N4—C27—C28	112.8 (8)
C16—N3—C20	120.0 (7)	C26—C27—C28	124.2 (8)
C16—N3—Ce	120.2 (6)	O15—C28—O16	125.3 (9)
C20—N3—Ce	119.7 (5)	O15—C28—C27	122.3 (8)
C27—N4—C23	118.1 (8)	O16—C28—C27	112.4 (8)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O14—H14···OW4ⁱⁱⁱ	0.82	1.71	2.498 (11)	160
O16—H16···O6^iv	0.82	1.82	2.607 (10)	161

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

Experimental details

Crystal data
Chemical formula	[Sr(C₇H₅NO₄)(H₂O)₃][Ce(C₇H₃NO₄)₃]·6H₂O
M_r	1052.32
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	11.206 (4), 12.811 (2), 16.208 (4)
α, β, γ (°)	96.032 (17), 103.54 (2), 113.191 (16)
V (Å³)	2028.0 (9)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.52
Crystal size (mm)	0.40 × 0.40 × 0.10

Data collection
Diffractometer	Enraf-Nonius CAD-4 diffractometer
Absorption correction	Semi-empirical (using intensity measurements) (North et al., 1968)
T_min, T_max	0.575, 0.900
No. of measured, independent and observed [I > 2σ(I)] reflections	7320, 7217, 5483
R_int	0.020
(sin θ/λ)_max (Å⁻¹)	0.603

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.067, 0.197, 1.06
No. of reflections	7217
No. of parameters	552
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.67, −3.20

Computer programs: CAD-4 Software (Enraf-Nonius, 1989), CAD-4 Software, Xtal3.4 (Hall et al., 1995), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPIII (Burnett & Johnson, 1996), SHELXL97.

Selected geometric parameters (Å, º) top

Ce—O7	2.333 (6)	Sr—O2	2.540 (7)
Ce—O9	2.334 (6)	Sr—OW1	2.545 (9)
Ce—O5	2.336 (6)	Sr—O12ⁱ	2.547 (6)
Ce—O11	2.346 (6)	Sr—OW2	2.571 (9)
Ce—O3	2.366 (6)	Sr—OW3	2.617 (8)
Ce—O1	2.371 (6)	Sr—O13	2.632 (6)
Ce—N3	2.507 (7)	Sr—O15	2.640 (6)
Ce—N2	2.515 (7)	Sr—N4	2.673 (7)
Ce—N1	2.520 (7)

O7—Ce—O9	80.2 (2)	O3—Ce—N1	62.9 (2)
O7—Ce—O5	127.1 (2)	O1—Ce—N1	64.1 (2)
O9—Ce—O5	144.5 (2)	N3—Ce—N1	117.8 (2)
O7—Ce—O11	86.3 (2)	N2—Ce—N1	120.2 (2)
O9—Ce—O11	128.1 (2)	O2—Sr—OW1	76.0 (3)
O5—Ce—O11	80.9 (2)	O2—Sr—O12ⁱ	144.2 (2)
O7—Ce—O3	147.0 (2)	OW1—Sr—O12ⁱ	72.8 (3)
O9—Ce—O3	88.5 (2)	O2—Sr—OW2	90.4 (3)
O5—Ce—O3	78.2 (2)	OW1—Sr—OW2	79.3 (4)
O11—Ce—O3	76.6 (2)	O12ⁱ—Sr—OW2	100.5 (3)
O7—Ce—O1	80.0 (2)	O2—Sr—OW3	70.6 (2)
O9—Ce—O1	75.7 (2)	OW1—Sr—OW3	142.8 (3)
O5—Ce—O1	86.4 (2)	O12ⁱ—Sr—OW3	143.7 (2)
O11—Ce—O1	150.1 (2)	OW2—Sr—OW3	85.0 (3)
O3—Ce—O1	127.1 (2)	O2—Sr—O13	74.2 (2)
O7—Ce—N3	74.2 (2)	OW1—Sr—O13	84.6 (3)
O9—Ce—N3	64.3 (2)	O12ⁱ—Sr—O13	85.7 (2)
O5—Ce—N3	138.4 (2)	OW2—Sr—O13	160.0 (3)
O11—Ce—N3	63.8 (2)	OW3—Sr—O13	101.3 (3)
O3—Ce—N3	73.0 (2)	O2—Sr—O15	141.8 (2)
O1—Ce—N3	135.1 (2)	OW1—Sr—O15	135.9 (3)
O7—Ce—N2	64.0 (2)	O12ⁱ—Sr—O15	74.0 (2)
O9—Ce—N2	137.0 (2)	OW2—Sr—O15	79.0 (3)
O5—Ce—N2	63.1 (2)	OW3—Sr—O15	71.9 (2)
O11—Ce—N2	74.7 (2)	O13—Sr—O15	120.9 (2)
O3—Ce—N2	134.5 (2)	O2—Sr—N4	117.4 (2)
O1—Ce—N2	75.4 (2)	OW1—Sr—N4	133.9 (3)
N3—Ce—N2	121.9 (2)	O12ⁱ—Sr—N4	74.9 (2)
O7—Ce—N1	139.0 (2)	OW2—Sr—N4	139.1 (3)
O9—Ce—N1	72.6 (2)	OW3—Sr—N4	77.7 (2)
O5—Ce—N1	71.9 (2)	O13—Sr—N4	60.8 (2)
O11—Ce—N1	134.7 (2)	O15—Sr—N4	60.4 (2)

Symmetry code: (i) x+1, y+1, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O14—H14···OW4ⁱⁱ	0.82	1.71	2.498 (11)	159.7
O16—H16···O6ⁱⁱⁱ	0.82	1.82	2.607 (10)	161.2

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

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