Poly[[diaqua­bis(1,10-phenanthroline)bis­(μ3-5-sulfonatosalicylato)tricopper(II)] tetra­hydrate]

Fan, S.-R.; Zhu, L.-G.

doi:10.1107/S1600536805036159

Poly[[diaquabis(1,10-phenanthroline)bis(μ₃-5-sulfonatosalicylato)tricopper(II)] tetrahydrate]

The structure of the title compound, {[Cu₃(C₇H₃O₆S)₂(C₁₂H₈N₂)₂(H₂O)₂]·4H₂O}_n, consists of centrosymmetric trinuclear [Cu₃(ssal)₂(phen)₂(H₂O)₂] (phen is 1,10-phenanthroline and ssal is the 5-sulfonatosalicylate trianion) building units and non-coordinated water molecules. The central ( $\overline{1}$ site symmetry) Cu atom is octahedrally coordinated and the other unique Cu atom adopts a square-pyramidal geometry. The μ₃-ssal ligands link trinuclear units into a chain running along the a axis via bridging sulfonate groups. The chains are connected by O—H

O bonds into a three-dimensional network.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805036159/hb6292sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805036159/hb6292Isup2.hkl Contains datablock I

CCDC reference: 293900

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
H-atom completeness 77%
Disorder in solvent or counterion
R factor = 0.051
wR factor = 0.116
Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O8      ..       2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O9      ..       2.75 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O5     ..  O9'     ..       2.80 Ang.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O8
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O8'
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O9
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O9'
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8
PLAT430_ALERT_2_C Short Inter D...A Contact  O4     ..  O8'     ..       2.89 Ang.

Alert level G
FORMU01_ALERT_2_G  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:C38 H34 Cu3 N4 O18 S2
            Atom count from the _atom_site data:  C38 H26 Cu3 N4 O18 S2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C38 H34 Cu3 N4 O18 S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         76.00     76.00    0.00
           H         68.00     52.00   16.00
           Cu         6.00      6.00    0.00
           N          8.00      8.00    0.00
           O         36.00     36.00    0.00
           S          4.00      4.00    0.00

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

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

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Poly[[diaquabis(1,10-phenanthroline)bis(µ₃-5- sulfonatosalicylato)tricopper(II)] tetrahydrate] top

Crystal data top

[Cu₃(C₇H₃O₆S)₂(C₁₂H₈N₂)₂(H₂O)₂]·4H₂O	F(000) = 1102
M_r = 1089.43	D_x = 1.771 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1522 reflections
a = 8.7183 (9) Å	θ = 2.4–21.6°
b = 14.0994 (16) Å	µ = 1.74 mm⁻¹
c = 16.9212 (18) Å	T = 295 K
β = 100.900 (2)°	Block, green
V = 2042.5 (4) Å³	0.40 × 0.34 × 0.16 mm
Z = 2

Data collection top

Bruker SMART APEX CCD diffractometer	3813 independent reflections
Radiation source: fine-focus sealed tube	2341 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.079
φ and ω scans	θ_max = 25.5°, θ_min = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −9→10
T_min = 0.514, T_max = 0.759	k = −17→12
10606 measured reflections	l = −20→19

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)] = 0.051	Hydrogen site location: difmap and geom
wR(F²) = 0.116	H atoms treated by a mixture of independent and constrained refinement
S = 0.94	w = 1/[σ²(F_o²) + (0.038P)²] where P = (F_o² + 2F_c²)/3
3813 reflections	(Δ/σ)_max < 0.001
321 parameters	Δρ_max = 0.70 e Å⁻³
28 restraints	Δρ_min = −0.73 e Å⁻³

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)
Cu1	0.05618 (7)	0.23162 (5)	0.39480 (4)	0.0348 (2)
Cu2	0.0000	0.5000	0.5000	0.0375 (3)
S1	−0.74951 (14)	0.38202 (10)	0.26916 (8)	0.0348 (3)
N1	0.2690 (4)	0.2542 (3)	0.4625 (2)	0.0333 (10)
N2	0.1603 (4)	0.1135 (3)	0.3658 (2)	0.0310 (10)
O1	−0.0351 (4)	0.3400 (2)	0.43758 (19)	0.0359 (9)
O2	−0.2017 (4)	0.4537 (3)	0.4441 (2)	0.0450 (10)
O3	−0.1350 (4)	0.1954 (2)	0.3295 (2)	0.0399 (9)
O4	−0.8646 (4)	0.3142 (3)	0.2854 (2)	0.0489 (10)
O5	−0.7732 (4)	0.4050 (3)	0.1855 (2)	0.0720 (15)
O6	−0.7399 (4)	0.4640 (3)	0.3208 (3)	0.0709 (14)
O7	0.0451 (5)	0.5416 (3)	0.3964 (2)	0.0563 (11)
O8'	0.025 (3)	0.7313 (12)	0.3638 (19)	0.066 (6)	0.49 (6)
O8	0.063 (2)	0.7136 (15)	0.3335 (17)	0.057 (6)	0.51 (6)
O9'	−0.962 (2)	0.433 (3)	0.0341 (12)	0.071 (7)	0.42 (6)
O9	−0.9649 (16)	0.384 (2)	0.0377 (8)	0.067 (5)	0.58 (6)
C1	0.3231 (6)	0.3265 (4)	0.5103 (3)	0.0462 (15)
H1	0.2542	0.3743	0.5184	0.055*
C2	0.4799 (6)	0.3335 (5)	0.5488 (3)	0.0504 (16)
H2	0.5140	0.3854	0.5813	0.060*
C3	0.5823 (6)	0.2633 (5)	0.5382 (3)	0.0503 (16)
H3	0.6860	0.2666	0.5645	0.060*
C4	0.5309 (6)	0.1860 (4)	0.4875 (3)	0.0392 (14)
C5	0.6277 (6)	0.1107 (5)	0.4681 (3)	0.0504 (17)
H5	0.7335	0.1110	0.4908	0.060*
C6	0.5709 (6)	0.0400 (4)	0.4184 (3)	0.0464 (15)
H6	0.6376	−0.0077	0.4075	0.056*
C7	0.4113 (6)	0.0368 (4)	0.3824 (3)	0.0363 (13)
C8	0.3428 (7)	−0.0359 (4)	0.3300 (3)	0.0481 (16)
H8	0.4033	−0.0861	0.3177	0.058*
C9	0.1883 (7)	−0.0320 (4)	0.2979 (3)	0.0493 (16)
H9	0.1422	−0.0797	0.2635	0.059*
C10	0.0977 (6)	0.0444 (4)	0.3169 (3)	0.0397 (14)
H10	−0.0083	0.0464	0.2947	0.048*
C11	0.3731 (5)	0.1847 (4)	0.4509 (3)	0.0307 (12)
C12	0.3135 (6)	0.1102 (4)	0.3979 (3)	0.0289 (12)
C13	−0.1710 (5)	0.3740 (4)	0.4159 (3)	0.0319 (12)
C14	−0.2945 (5)	0.3253 (3)	0.3597 (3)	0.0253 (11)
C15	−0.2677 (5)	0.2395 (3)	0.3208 (3)	0.0280 (12)
C16	−0.3978 (6)	0.1985 (4)	0.2681 (3)	0.0351 (13)
H16	−0.3843	0.1418	0.2422	0.042*
C17	−0.5422 (6)	0.2405 (4)	0.2546 (3)	0.0350 (13)
H17	−0.6247	0.2118	0.2200	0.042*
C18	−0.5667 (5)	0.3262 (4)	0.2922 (3)	0.0283 (12)
C19	−0.4436 (5)	0.3667 (3)	0.3436 (3)	0.0293 (12)
H19	−0.4594	0.4237	0.3686	0.035*
H7B	0.120 (5)	0.515 (3)	0.380 (3)	0.080*
H7A	0.035 (6)	0.5985 (13)	0.3814 (18)	0.080*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cu1	0.0276 (4)	0.0286 (4)	0.0457 (4)	0.0046 (3)	0.0008 (3)	−0.0094 (3)
Cu2	0.0356 (5)	0.0292 (6)	0.0456 (6)	−0.0018 (4)	0.0017 (4)	−0.0120 (5)
S1	0.0267 (7)	0.0331 (8)	0.0435 (8)	0.0020 (6)	0.0038 (6)	0.0053 (7)
N1	0.030 (2)	0.031 (3)	0.036 (2)	0.001 (2)	0.000 (2)	0.000 (2)
N2	0.034 (3)	0.024 (3)	0.036 (2)	0.0041 (19)	0.007 (2)	0.000 (2)
O1	0.0259 (19)	0.034 (2)	0.045 (2)	0.0021 (16)	−0.0008 (16)	−0.0150 (18)
O2	0.033 (2)	0.034 (2)	0.064 (3)	0.0069 (17)	−0.0024 (18)	−0.029 (2)
O3	0.026 (2)	0.032 (2)	0.060 (2)	0.0033 (16)	0.0044 (18)	−0.0187 (19)
O4	0.026 (2)	0.056 (3)	0.063 (3)	−0.0020 (19)	0.0060 (18)	0.018 (2)
O5	0.056 (3)	0.112 (4)	0.048 (3)	0.024 (3)	0.010 (2)	0.039 (3)
O6	0.037 (2)	0.050 (3)	0.120 (4)	0.011 (2)	0.000 (2)	−0.033 (3)
O7	0.075 (3)	0.041 (3)	0.057 (3)	0.006 (2)	0.024 (2)	−0.003 (2)
O8'	0.081 (8)	0.050 (7)	0.065 (9)	0.023 (6)	0.010 (6)	0.011 (6)
O8	0.056 (7)	0.051 (7)	0.064 (9)	0.001 (5)	0.012 (5)	0.013 (6)
O9'	0.060 (7)	0.073 (13)	0.079 (8)	−0.011 (7)	0.009 (5)	−0.008 (8)
O9	0.064 (6)	0.066 (11)	0.065 (6)	0.007 (6)	0.002 (4)	−0.001 (6)
C1	0.051 (4)	0.042 (4)	0.044 (4)	0.007 (3)	0.004 (3)	−0.006 (3)
C2	0.045 (4)	0.055 (4)	0.042 (4)	−0.008 (3)	−0.013 (3)	−0.009 (3)
C3	0.029 (3)	0.066 (5)	0.049 (4)	−0.003 (3)	−0.009 (3)	0.013 (4)
C4	0.033 (3)	0.048 (4)	0.036 (3)	0.002 (3)	0.006 (3)	0.012 (3)
C5	0.030 (3)	0.071 (5)	0.048 (4)	0.016 (3)	0.003 (3)	0.023 (4)
C6	0.048 (4)	0.051 (4)	0.045 (4)	0.024 (3)	0.020 (3)	0.009 (3)
C7	0.037 (3)	0.041 (4)	0.033 (3)	0.008 (3)	0.010 (3)	0.008 (3)
C8	0.060 (4)	0.042 (4)	0.046 (4)	0.024 (3)	0.019 (3)	0.005 (3)
C9	0.070 (4)	0.033 (4)	0.047 (4)	0.008 (3)	0.017 (3)	−0.011 (3)
C10	0.041 (3)	0.034 (3)	0.044 (3)	0.002 (3)	0.007 (3)	−0.006 (3)
C11	0.029 (3)	0.031 (3)	0.032 (3)	0.008 (2)	0.006 (2)	0.010 (3)
C12	0.033 (3)	0.028 (3)	0.027 (3)	0.006 (2)	0.009 (2)	0.005 (2)
C13	0.023 (3)	0.038 (4)	0.034 (3)	−0.001 (2)	0.003 (2)	−0.003 (3)
C14	0.025 (3)	0.022 (3)	0.029 (3)	−0.003 (2)	0.005 (2)	−0.001 (2)
C15	0.026 (3)	0.025 (3)	0.034 (3)	−0.002 (2)	0.006 (2)	−0.004 (2)
C16	0.037 (3)	0.028 (3)	0.040 (3)	−0.003 (2)	0.007 (3)	−0.015 (3)
C17	0.028 (3)	0.039 (3)	0.036 (3)	−0.005 (2)	0.001 (2)	−0.008 (3)
C18	0.028 (3)	0.027 (3)	0.031 (3)	−0.002 (2)	0.008 (2)	0.000 (2)
C19	0.032 (3)	0.024 (3)	0.033 (3)	0.000 (2)	0.009 (2)	−0.004 (2)

Geometric parameters (Å, º) top

Cu1—O3	1.887 (3)	C2—H2	0.9300
Cu1—O1	1.926 (3)	C3—C4	1.406 (8)
Cu1—N2	2.001 (4)	C3—H3	0.9300
Cu1—N1	2.013 (4)	C4—C11	1.398 (6)
Cu1—O4ⁱ	2.396 (4)	C4—C5	1.433 (8)
Cu2—O2	1.945 (3)	C5—C6	1.337 (8)
Cu2—O2ⁱⁱ	1.945 (3)	C5—H5	0.9300
Cu2—O7	1.957 (4)	C6—C7	1.410 (7)
Cu2—O7ⁱⁱ	1.957 (4)	C6—H6	0.9300
Cu2—O1ⁱⁱ	2.486 (3)	C7—C12	1.397 (7)
Cu2—O1	2.486 (3)	C7—C8	1.412 (7)
S1—O5	1.429 (4)	C8—C9	1.355 (7)
S1—O6	1.442 (4)	C8—H8	0.9300
S1—O4	1.449 (4)	C9—C10	1.408 (7)
S1—C18	1.754 (5)	C9—H9	0.9300
N1—C1	1.330 (6)	C10—H10	0.9300
N1—C11	1.375 (6)	C11—C12	1.415 (7)
N2—C10	1.328 (6)	C13—C14	1.466 (6)
N2—C12	1.344 (5)	C14—C19	1.404 (6)
O1—C13	1.266 (5)	C14—C15	1.419 (6)
O2—C13	1.270 (6)	C15—C16	1.424 (6)
O3—C15	1.297 (5)	C16—C17	1.371 (6)
O4—Cu1ⁱⁱⁱ	2.396 (4)	C16—H16	0.9300
O7—H7B	0.84 (4)	C17—C18	1.400 (6)
O7—H7A	0.841 (10)	C17—H17	0.9300
C1—C2	1.403 (7)	C18—C19	1.372 (6)
C1—H1	0.9300	C19—H19	0.9300
C2—C3	1.367 (8)

O3—Cu1—O1	93.01 (14)	C2—C3—C4	120.0 (5)
O3—Cu1—N2	91.31 (15)	C2—C3—H3	120.0
O1—Cu1—N2	172.27 (15)	C4—C3—H3	120.0
O3—Cu1—N1	173.10 (16)	C11—C4—C3	117.0 (5)
O1—Cu1—N1	93.57 (15)	C11—C4—C5	117.5 (5)
N2—Cu1—N1	81.92 (17)	C3—C4—C5	125.5 (5)
O3—Cu1—O4ⁱ	91.76 (14)	C6—C5—C4	122.2 (5)
O1—Cu1—O4ⁱ	96.01 (14)	C6—C5—H5	118.9
N2—Cu1—O4ⁱ	90.25 (14)	C4—C5—H5	118.9
N1—Cu1—O4ⁱ	89.63 (14)	C5—C6—C7	120.9 (5)
O2—Cu2—O2ⁱⁱ	180.0	C5—C6—H6	119.5
O2—Cu2—O7	88.93 (17)	C7—C6—H6	119.5
O2ⁱⁱ—Cu2—O7	91.07 (17)	C12—C7—C6	118.8 (5)
O2—Cu2—O7ⁱⁱ	91.07 (17)	C12—C7—C8	117.0 (5)
O2ⁱⁱ—Cu2—O7ⁱⁱ	88.93 (17)	C6—C7—C8	124.1 (5)
O7—Cu2—O7ⁱⁱ	180.000 (1)	C9—C8—C7	119.5 (5)
O2—Cu2—O1ⁱⁱ	122.57 (12)	C9—C8—H8	120.2
O2ⁱⁱ—Cu2—O1ⁱⁱ	57.43 (12)	C7—C8—H8	120.2
O7—Cu2—O1ⁱⁱ	94.53 (14)	C8—C9—C10	119.8 (5)
O7ⁱⁱ—Cu2—O1ⁱⁱ	85.47 (14)	C8—C9—H9	120.1
O2—Cu2—O1	57.43 (12)	C10—C9—H9	120.1
O2ⁱⁱ—Cu2—O1	122.57 (12)	N2—C10—C9	121.4 (5)
O7—Cu2—O1	85.47 (14)	N2—C10—H10	119.3
O7ⁱⁱ—Cu2—O1	94.53 (14)	C9—C10—H10	119.3
O1ⁱⁱ—Cu2—O1	180.00 (7)	N1—C11—C4	123.3 (5)
O5—S1—O6	113.6 (3)	N1—C11—C12	116.5 (4)
O5—S1—O4	111.2 (3)	C4—C11—C12	120.2 (5)
O6—S1—O4	112.1 (3)	N2—C12—C7	123.0 (5)
O5—S1—C18	106.1 (2)	N2—C12—C11	116.6 (4)
O6—S1—C18	106.2 (2)	C7—C12—C11	120.3 (5)
O4—S1—C18	107.1 (2)	O1—C13—O2	118.6 (4)
C1—N1—C11	117.7 (4)	O1—C13—C14	122.9 (5)
C1—N1—Cu1	130.5 (4)	O2—C13—C14	118.5 (4)
C11—N1—Cu1	111.6 (3)	C19—C14—C15	119.5 (4)
C10—N2—C12	119.1 (4)	C19—C14—C13	118.1 (4)
C10—N2—Cu1	127.7 (3)	C15—C14—C13	122.4 (4)
C12—N2—Cu1	113.1 (3)	O3—C15—C14	125.2 (4)
C13—O1—Cu1	128.5 (3)	O3—C15—C16	117.7 (4)
C13—O1—Cu2	79.2 (3)	C14—C15—C16	117.0 (4)
Cu1—O1—Cu2	148.58 (16)	C17—C16—C15	121.8 (5)
C13—O2—Cu2	104.1 (3)	C17—C16—H16	119.1
C15—O3—Cu1	127.4 (3)	C15—C16—H16	119.1
S1—O4—Cu1ⁱⁱⁱ	141.1 (2)	C16—C17—C18	120.7 (4)
Cu2—O7—H7B	117 (3)	C16—C17—H17	119.6
Cu2—O7—H7A	122.0 (13)	C18—C17—H17	119.6
H7B—O7—H7A	112 (5)	C19—C18—C17	118.6 (4)
N1—C1—C2	122.6 (5)	C19—C18—S1	121.5 (4)
N1—C1—H1	118.7	C17—C18—S1	119.8 (4)
C2—C1—H1	118.7	C18—C19—C14	122.3 (5)
C3—C2—C1	119.4 (6)	C18—C19—H19	118.9
C3—C2—H2	120.3	C14—C19—H19	118.9
C1—C2—H2	120.3

O1—Cu1—N1—C1	−7.5 (5)	C8—C9—C10—N2	0.1 (8)
N2—Cu1—N1—C1	178.8 (5)	C1—N1—C11—C4	0.9 (7)
O4ⁱ—Cu1—N1—C1	88.5 (5)	Cu1—N1—C11—C4	176.7 (4)
O1—Cu1—N1—C11	177.4 (3)	C1—N1—C11—C12	−178.1 (4)
N2—Cu1—N1—C11	3.7 (3)	Cu1—N1—C11—C12	−2.3 (5)
O4ⁱ—Cu1—N1—C11	−86.6 (3)	C3—C4—C11—N1	−0.2 (7)
O3—Cu1—N2—C10	0.5 (4)	C5—C4—C11—N1	−177.9 (5)
N1—Cu1—N2—C10	179.1 (4)	C3—C4—C11—C12	178.8 (5)
O4ⁱ—Cu1—N2—C10	−91.3 (4)	C5—C4—C11—C12	1.0 (7)
O3—Cu1—N2—C12	176.7 (3)	C10—N2—C12—C7	0.0 (7)
N1—Cu1—N2—C12	−4.6 (3)	Cu1—N2—C12—C7	−176.6 (4)
O4ⁱ—Cu1—N2—C12	84.9 (3)	C10—N2—C12—C11	−178.7 (4)
O3—Cu1—O1—C13	−8.2 (4)	Cu1—N2—C12—C11	4.7 (5)
N1—Cu1—O1—C13	173.9 (4)	C6—C7—C12—N2	179.4 (4)
O4ⁱ—Cu1—O1—C13	83.9 (4)	C8—C7—C12—N2	0.2 (7)
O3—Cu1—O1—Cu2	−155.4 (3)	C6—C7—C12—C11	−2.0 (7)
N1—Cu1—O1—Cu2	26.7 (3)	C8—C7—C12—C11	178.9 (5)
O4ⁱ—Cu1—O1—Cu2	−63.3 (3)	N1—C11—C12—N2	−1.6 (6)
O2—Cu2—O1—C13	4.7 (3)	C4—C11—C12—N2	179.4 (4)
O2ⁱⁱ—Cu2—O1—C13	−175.3 (3)	N1—C11—C12—C7	179.7 (4)
O7—Cu2—O1—C13	−86.9 (3)	C4—C11—C12—C7	0.7 (7)
O7ⁱⁱ—Cu2—O1—C13	93.1 (3)	Cu1—O1—C13—O2	−170.2 (3)
O2—Cu2—O1—Cu1	159.1 (4)	Cu2—O1—C13—O2	−6.9 (4)
O2ⁱⁱ—Cu2—O1—Cu1	−20.9 (4)	Cu1—O1—C13—C14	9.8 (7)
O7—Cu2—O1—Cu1	67.5 (3)	Cu2—O1—C13—C14	173.2 (5)
O7ⁱⁱ—Cu2—O1—Cu1	−112.5 (3)	Cu2—O2—C13—O1	8.9 (6)
O7—Cu2—O2—C13	80.6 (3)	Cu2—O2—C13—C14	−171.1 (3)
O7ⁱⁱ—Cu2—O2—C13	−99.4 (3)	O1—C13—C14—C19	176.3 (4)
O1ⁱⁱ—Cu2—O2—C13	175.3 (3)	O2—C13—C14—C19	−3.7 (7)
O1—Cu2—O2—C13	−4.7 (3)	O1—C13—C14—C15	−4.8 (7)
O1—Cu1—O3—C15	3.1 (4)	O2—C13—C14—C15	175.3 (5)
N2—Cu1—O3—C15	176.7 (4)	Cu1—O3—C15—C14	0.0 (7)
O4ⁱ—Cu1—O3—C15	−93.0 (4)	Cu1—O3—C15—C16	−179.7 (3)
O5—S1—O4—Cu1ⁱⁱⁱ	−177.7 (3)	C19—C14—C15—O3	178.6 (4)
O6—S1—O4—Cu1ⁱⁱⁱ	−49.3 (4)	C13—C14—C15—O3	−0.4 (8)
C18—S1—O4—Cu1ⁱⁱⁱ	66.8 (4)	C19—C14—C15—C16	−1.7 (7)
C11—N1—C1—C2	−0.4 (8)	C13—C14—C15—C16	179.4 (4)
Cu1—N1—C1—C2	−175.2 (4)	O3—C15—C16—C17	−179.4 (5)
N1—C1—C2—C3	−0.7 (9)	C14—C15—C16—C17	0.9 (7)
C1—C2—C3—C4	1.4 (9)	C15—C16—C17—C18	0.3 (8)
C2—C3—C4—C11	−1.0 (8)	C16—C17—C18—C19	−0.7 (7)
C2—C3—C4—C5	176.5 (5)	C16—C17—C18—S1	176.1 (4)
C11—C4—C5—C6	−1.5 (8)	O5—S1—C18—C19	114.3 (4)
C3—C4—C5—C6	−179.0 (5)	O6—S1—C18—C19	−6.8 (5)
C4—C5—C6—C7	0.3 (8)	O4—S1—C18—C19	−126.8 (4)
C5—C6—C7—C12	1.5 (8)	O5—S1—C18—C17	−62.4 (5)
C5—C6—C7—C8	−179.4 (5)	O6—S1—C18—C17	176.5 (4)
C12—C7—C8—C9	−0.3 (8)	O4—S1—C18—C17	56.5 (4)
C6—C7—C8—C9	−179.4 (5)	C17—C18—C19—C14	−0.2 (7)
C7—C8—C9—C10	0.1 (8)	S1—C18—C19—C14	−176.9 (4)
C12—N2—C10—C9	−0.2 (7)	C15—C14—C19—C18	1.3 (7)
Cu1—N2—C10—C9	175.8 (4)	C13—C14—C19—C18	−179.6 (4)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7B···O6ⁱ	0.84 (4)	1.86 (5)	2.694 (5)	167 (5)
O7—H7A···O8	0.84 (1)	1.85 (2)	2.666 (13)	163 (3)
O7—H7A···O8′	0.84 (1)	1.89 (2)	2.729 (15)	172 (4)

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

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Poly[[diaqua­bis(1,10-phenanthroline)bis­(μ3-5-sulfonatosalicylato)tricopper(II)] tetra­hydrate]

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Poly[[diaquabis(1,10-phenanthroline)bis(μ₃-5-sulfonatosalicylato)tricopper(II)] tetrahydrate]