catena-Poly[[cis-diaqua­(1,10-phenanthroline-κ²N,N′)manganese(II)]-μ₂-5-sulfonatosalicylato-κ²O:O′]

The title complex, [Mn(C₇H₄O₆S)(C₁₂H₈N₂)(H₂O)₂]_n, comprises a one-dimensional chain in which each Mn atom displays a distorted octa­hedral geometry. Hydrogen-bonding inter­actions between chains generate a two-dimensional architecture.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.030
• wR factor = 0.084
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.64 Ratio

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

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).

(I)

Crystal data

[Mn(C12H8N2)(C7H4SO6)(H2O)2]	F(000) = 996
Mr = 487.34	Dx = 1.631 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5871 reflections
a = 14.4166 (9) Å	θ = 2.3–28.2°
b = 7.7234 (5) Å	µ = 0.82 mm^−1
c = 18.6868 (11) Å	T = 295 K
β = 107.421 (1)°	Block, pale yellow
V = 1985.2 (2) Å^3	0.43 × 0.25 × 0.16 mm
Z = 4

Data collection

Bruker SMART APEX area-detector diffractometer	3888 independent reflections
Radiation source: fine-focus sealed tube	3537 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.019
φ and ω scans	θmax = 26.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −14→17
Tmin = 0.719, Tmax = 0.880	k = −9→9
10821 measured reflections	l = −23→13

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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.084	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0466P)^2 + 0.5664P] where P = (Fo^2 + 2Fc^2)/3
3888 reflections	(Δ/σ)max = 0.001
295 parameters	Δρmax = 0.24 e Å^−3
5 restraints	Δρmin = −0.36 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
Mn1	0.219354 (18)	0.07951 (3)	0.296642 (13)	0.03009 (10)
S1	0.14733 (3)	0.48328 (5)	0.33634 (2)	0.02756 (11)
N1	0.27358 (11)	0.06462 (19)	0.42350 (8)	0.0349 (3)
N2	0.36575 (11)	0.2079 (2)	0.33132 (9)	0.0405 (4)
O1	0.24227 (11)	0.6023 (2)	0.63216 (7)	0.0520 (4)
O2	0.18087 (12)	0.38142 (19)	0.67923 (7)	0.0512 (4)
O3	0.04037 (12)	0.20276 (19)	0.59313 (8)	0.0534 (4)
O4	0.14610 (9)	0.32881 (15)	0.29108 (6)	0.0364 (3)
O5	0.24197 (9)	0.56417 (17)	0.36395 (7)	0.0412 (3)
O6	0.07220 (9)	0.60324 (15)	0.29427 (7)	0.0364 (3)
O1W	0.29335 (10)	−0.16546 (17)	0.28143 (7)	0.0399 (3)
O2W	0.08955 (10)	−0.04690 (17)	0.29951 (8)	0.0434 (3)
C1	0.19190 (13)	0.4702 (2)	0.62470 (10)	0.0354 (4)
C2	0.13852 (13)	0.4047 (2)	0.54805 (9)	0.0305 (4)
C3	0.06546 (13)	0.2788 (2)	0.53660 (10)	0.0340 (4)
C4	0.01434 (14)	0.2270 (2)	0.46408 (10)	0.0379 (4)
H4	−0.0364	0.1482	0.4566	0.045*
C5	0.03865 (12)	0.2920 (2)	0.40360 (9)	0.0339 (4)
H5	0.0050	0.2558	0.3553	0.041*
C6	0.11364 (12)	0.4118 (2)	0.41460 (9)	0.0282 (3)
C7	0.16204 (12)	0.4695 (2)	0.48587 (9)	0.0291 (3)
H7	0.2107	0.5523	0.4926	0.035*
C8	0.22885 (16)	−0.0107 (3)	0.46788 (11)	0.0457 (5)
H8	0.1683	−0.0611	0.4463	0.055*
C9	0.2690 (2)	−0.0173 (3)	0.54560 (12)	0.0605 (6)
H9	0.2361	−0.0720	0.5751	0.073*
C10	0.3574 (2)	0.0576 (3)	0.57785 (12)	0.0620 (7)
H10	0.3849	0.0544	0.6296	0.074*
C11	0.40663 (16)	0.1391 (3)	0.53328 (11)	0.0489 (5)
C12	0.50114 (18)	0.2181 (3)	0.56185 (14)	0.0650 (7)
H12	0.5317	0.2188	0.6133	0.078*
C13	0.54587 (17)	0.2902 (3)	0.51636 (16)	0.0670 (8)
H13	0.6066	0.3408	0.5368	0.080*
C14	0.50248 (14)	0.2915 (3)	0.43665 (14)	0.0518 (5)
C15	0.54731 (17)	0.3601 (3)	0.38583 (18)	0.0698 (7)
H15	0.6081	0.4119	0.4035	0.084*
C16	0.50256 (19)	0.3512 (4)	0.31150 (18)	0.0745 (8)
H16	0.5324	0.3957	0.2777	0.089*
C17	0.41093 (17)	0.2743 (3)	0.28572 (14)	0.0598 (6)
H17	0.3804	0.2696	0.2343	0.072*
C18	0.36159 (13)	0.1394 (2)	0.45521 (10)	0.0367 (4)
C19	0.41045 (13)	0.2154 (2)	0.40632 (11)	0.0382 (4)
H1B	0.0361 (10)	−0.003 (3)	0.2752 (11)	0.050*
H1A	0.2766 (16)	−0.2578 (19)	0.2977 (12)	0.050*
H2A	0.2758 (15)	−0.174 (3)	0.2338 (6)	0.050*
H2B	0.0833 (16)	−0.1544 (13)	0.3015 (12)	0.050*
H3A	0.0776 (13)	0.249 (3)	0.6318 (8)	0.050*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.03245 (16)	0.03214 (16)	0.02395 (15)	−0.00083 (10)	0.00581 (11)	0.00061 (10)
S1	0.0323 (2)	0.0268 (2)	0.0223 (2)	−0.00174 (15)	0.00621 (16)	0.00059 (15)
N1	0.0359 (8)	0.0374 (8)	0.0291 (8)	0.0037 (6)	0.0061 (6)	0.0022 (6)
N2	0.0364 (8)	0.0413 (9)	0.0430 (9)	−0.0040 (7)	0.0110 (7)	0.0033 (7)
O1	0.0642 (9)	0.0632 (9)	0.0286 (7)	−0.0316 (8)	0.0140 (6)	−0.0069 (6)
O2	0.0796 (10)	0.0488 (8)	0.0240 (7)	−0.0207 (7)	0.0136 (6)	0.0007 (6)
O3	0.0754 (10)	0.0546 (9)	0.0363 (7)	−0.0300 (8)	0.0260 (7)	−0.0044 (6)
O4	0.0510 (7)	0.0307 (6)	0.0287 (6)	0.0042 (5)	0.0139 (5)	−0.0009 (5)
O5	0.0372 (7)	0.0536 (8)	0.0302 (7)	−0.0133 (6)	0.0063 (5)	0.0037 (6)
O6	0.0419 (7)	0.0267 (6)	0.0348 (7)	0.0014 (5)	0.0028 (5)	0.0036 (5)
O1W	0.0452 (7)	0.0391 (7)	0.0343 (7)	0.0030 (6)	0.0100 (6)	0.0051 (6)
O2W	0.0327 (7)	0.0299 (6)	0.0597 (9)	−0.0028 (6)	0.0019 (6)	0.0039 (6)
C1	0.0412 (10)	0.0400 (10)	0.0269 (9)	−0.0037 (8)	0.0129 (7)	−0.0016 (7)
C2	0.0361 (9)	0.0301 (8)	0.0260 (8)	−0.0006 (7)	0.0102 (7)	−0.0004 (6)
C3	0.0405 (10)	0.0332 (9)	0.0324 (9)	−0.0039 (7)	0.0170 (7)	−0.0006 (7)
C4	0.0399 (10)	0.0356 (9)	0.0397 (10)	−0.0108 (8)	0.0144 (8)	−0.0054 (8)
C5	0.0356 (9)	0.0365 (9)	0.0279 (9)	−0.0047 (7)	0.0068 (7)	−0.0055 (7)
C6	0.0329 (9)	0.0275 (8)	0.0250 (8)	0.0008 (6)	0.0098 (7)	0.0004 (6)
C7	0.0313 (8)	0.0290 (8)	0.0271 (8)	−0.0043 (7)	0.0088 (7)	−0.0012 (6)
C8	0.0477 (11)	0.0522 (12)	0.0385 (11)	0.0070 (9)	0.0150 (9)	0.0079 (9)
C9	0.0778 (17)	0.0707 (15)	0.0383 (12)	0.0176 (13)	0.0253 (12)	0.0156 (11)
C10	0.0833 (18)	0.0681 (15)	0.0270 (10)	0.0273 (13)	0.0050 (11)	−0.0009 (10)
C11	0.0544 (12)	0.0457 (11)	0.0354 (10)	0.0182 (10)	−0.0038 (9)	−0.0097 (9)
C12	0.0582 (14)	0.0634 (15)	0.0500 (13)	0.0177 (12)	−0.0193 (11)	−0.0207 (12)
C13	0.0394 (12)	0.0551 (14)	0.0845 (19)	0.0046 (10)	−0.0150 (12)	−0.0260 (13)
C14	0.0340 (10)	0.0380 (10)	0.0746 (15)	0.0018 (8)	0.0029 (10)	−0.0107 (10)
C15	0.0376 (12)	0.0569 (14)	0.113 (2)	−0.0114 (11)	0.0191 (13)	−0.0063 (15)
C16	0.0574 (15)	0.0756 (18)	0.100 (2)	−0.0153 (13)	0.0381 (15)	0.0114 (16)
C17	0.0560 (13)	0.0629 (14)	0.0650 (15)	−0.0091 (11)	0.0248 (11)	0.0123 (12)
C18	0.0371 (9)	0.0334 (9)	0.0334 (9)	0.0090 (7)	0.0009 (7)	−0.0049 (7)
C19	0.0323 (9)	0.0300 (9)	0.0467 (11)	0.0040 (7)	0.0035 (8)	−0.0049 (8)

Geometric parameters (Å, º)

Mn1—O1W	2.2316 (14)	C4—C5	1.374 (2)
Mn1—O2W	2.1255 (14)	C4—H4	0.9300
Mn1—O2^i	2.1174 (13)	C5—C6	1.391 (2)
Mn1—O4	2.1835 (12)	C5—H5	0.9300
Mn1—N1	2.2659 (15)	C6—C7	1.379 (2)
Mn1—N2	2.2447 (15)	C7—H7	0.9300
S1—O4	1.4595 (12)	C8—C9	1.394 (3)
S1—O5	1.4479 (13)	C8—H8	0.9300
S1—O6	1.4627 (12)	C9—C10	1.364 (4)
S1—C6	1.7620 (16)	C9—H9	0.9300
N1—C8	1.328 (3)	C10—C11	1.395 (4)
N1—C18	1.358 (2)	C10—H10	0.9300
N2—C17	1.321 (3)	C11—C18	1.408 (3)
N2—C19	1.357 (2)	C11—C12	1.442 (3)
O1—C1	1.236 (2)	C12—C13	1.333 (4)
O2—C1	1.277 (2)	C12—H12	0.9300
O2—Mn1^ii	2.1174 (13)	C13—C14	1.433 (4)
O3—C3	1.349 (2)	C13—H13	0.9300
O3—H3A	0.842 (10)	C14—C15	1.403 (4)
O1W—H1A	0.838 (10)	C14—C19	1.406 (3)
O1W—H2A	0.851 (9)	C15—C16	1.347 (4)
O2W—H1B	0.841 (9)	C15—H15	0.9300
O2W—H2B	0.837 (10)	C16—C17	1.396 (3)
C1—C2	1.497 (2)	C16—H16	0.9300
C2—C7	1.397 (2)	C17—H17	0.9300
C2—C3	1.402 (2)	C18—C19	1.435 (3)
C3—C4	1.393 (3)
O2^i—Mn1—O1W	88.61 (5)	C3—C4—H4	119.9
O2^i—Mn1—O2W	97.59 (6)	C4—C5—C6	119.97 (15)
O2^i—Mn1—O4	81.49 (5)	C4—C5—H5	120.0
O2^i—Mn1—N1	173.00 (6)	C6—C5—H5	120.0
O2^i—Mn1—N2	99.68 (6)	C7—C6—C5	120.26 (15)
O4—Mn1—O1W	169.86 (5)	C7—C6—S1	120.98 (13)
O4—Mn1—N1	96.03 (5)	C5—C6—S1	118.75 (12)
O4—Mn1—N2	91.36 (5)	C6—C7—C2	120.56 (16)
O1W—Mn1—N1	93.55 (5)	C6—C7—H7	119.7
O1W—Mn1—N2	88.13 (6)	C2—C7—H7	119.7
O2W—Mn1—O4	89.39 (5)	N1—C8—C9	122.6 (2)
O2W—Mn1—O1W	94.12 (5)	N1—C8—H8	118.7
O2W—Mn1—N1	88.91 (6)	C9—C8—H8	118.7
O2W—Mn1—N2	162.63 (6)	C10—C9—C8	119.1 (2)
N2—Mn1—N1	73.76 (6)	C10—C9—H9	120.4
O5—S1—O4	113.94 (8)	C8—C9—H9	120.4
O5—S1—O6	112.67 (8)	C9—C10—C11	120.1 (2)
O4—S1—O6	109.13 (7)	C9—C10—H10	119.9
O5—S1—C6	107.69 (8)	C11—C10—H10	119.9
O4—S1—C6	105.45 (7)	C10—C11—C18	117.4 (2)
O6—S1—C6	107.50 (8)	C10—C11—C12	124.3 (2)
C8—N1—C18	118.61 (16)	C18—C11—C12	118.3 (2)
C8—N1—Mn1	126.57 (13)	C13—C12—C11	121.7 (2)
C18—N1—Mn1	114.80 (12)	C13—C12—H12	119.2
C17—N2—C19	118.43 (18)	C11—C12—H12	119.2
C17—N2—Mn1	126.00 (15)	C12—C13—C14	121.5 (2)
C19—N2—Mn1	115.57 (12)	C12—C13—H13	119.3
C1—O2—Mn1^ii	133.93 (12)	C14—C13—H13	119.3
C3—O3—H3A	103.6 (16)	C15—C14—C19	117.1 (2)
S1—O4—Mn1	140.48 (8)	C15—C14—C13	124.1 (2)
Mn1—O1W—H1A	118.3 (16)	C19—C14—C13	118.8 (2)
Mn1—O1W—H2A	101.4 (15)	C16—C15—C14	120.2 (2)
H1A—O1W—H2A	106 (2)	C16—C15—H15	119.9
Mn1—O2W—H1B	118.2 (16)	C14—C15—H15	119.9
Mn1—O2W—H2B	124.4 (15)	C15—C16—C17	119.3 (2)
H1B—O2W—H2B	109 (2)	C15—C16—H16	120.3
O1—C1—O2	124.24 (16)	C17—C16—H16	120.3
O1—C1—C2	120.23 (16)	N2—C17—C16	122.7 (2)
O2—C1—C2	115.53 (16)	N2—C17—H17	118.6
C7—C2—C3	118.69 (15)	C16—C17—H17	118.6
C7—C2—C1	119.43 (15)	N1—C18—C11	122.15 (19)
C3—C2—C1	121.88 (15)	N1—C18—C19	117.94 (15)
O3—C3—C4	116.66 (16)	C11—C18—C19	119.87 (18)
O3—C3—C2	123.21 (16)	N2—C19—C14	122.2 (2)
C4—C3—C2	120.13 (16)	N2—C19—C18	117.90 (16)
C5—C4—C3	120.28 (16)	C14—C19—C18	119.88 (18)
C5—C4—H4	119.9
O2W—Mn1—N1—C8	3.27 (16)	O5—S1—C6—C5	−163.62 (13)
O4—Mn1—N1—C8	92.54 (16)	O4—S1—C6—C5	−41.61 (15)
O1W—Mn1—N1—C8	−90.79 (16)	O6—S1—C6—C5	74.73 (14)
N2—Mn1—N1—C8	−177.80 (17)	C5—C6—C7—C2	2.0 (3)
O2W—Mn1—N1—C18	−177.82 (12)	S1—C6—C7—C2	−176.30 (13)
O4—Mn1—N1—C18	−88.55 (12)	C3—C2—C7—C6	0.6 (3)
O1W—Mn1—N1—C18	88.12 (12)	C1—C2—C7—C6	−179.72 (16)
N2—Mn1—N1—C18	1.11 (12)	C18—N1—C8—C9	−0.5 (3)
O2^i—Mn1—N2—C17	−3.99 (19)	Mn1—N1—C8—C9	178.34 (15)
O2W—Mn1—N2—C17	−177.89 (19)	N1—C8—C9—C10	0.6 (3)
O4—Mn1—N2—C17	−85.59 (18)	C8—C9—C10—C11	−0.2 (3)
O1W—Mn1—N2—C17	84.28 (18)	C9—C10—C11—C18	−0.2 (3)
N1—Mn1—N2—C17	178.52 (19)	C9—C10—C11—C12	−178.4 (2)
O2^i—Mn1—N2—C19	176.36 (12)	C10—C11—C12—C13	178.2 (2)
O2W—Mn1—N2—C19	2.5 (3)	C18—C11—C12—C13	0.0 (3)
O4—Mn1—N2—C19	94.76 (13)	C11—C12—C13—C14	−0.5 (4)
O1W—Mn1—N2—C19	−95.37 (13)	C12—C13—C14—C15	−177.8 (2)
N1—Mn1—N2—C19	−1.13 (12)	C12—C13—C14—C19	0.3 (3)
O5—S1—O4—Mn1	54.18 (14)	C19—C14—C15—C16	−0.2 (4)
O6—S1—O4—Mn1	−178.92 (11)	C13—C14—C15—C16	177.9 (2)
C6—S1—O4—Mn1	−63.70 (14)	C14—C15—C16—C17	0.5 (4)
O2^i—Mn1—O4—S1	−151.32 (13)	C19—N2—C17—C16	0.2 (3)
O2W—Mn1—O4—S1	110.91 (13)	Mn1—N2—C17—C16	−179.48 (19)
O1W—Mn1—O4—S1	−138.7 (2)	C15—C16—C17—N2	−0.5 (4)
N2—Mn1—O4—S1	−51.73 (13)	C8—N1—C18—C11	0.1 (3)
N1—Mn1—O4—S1	22.08 (13)	Mn1—N1—C18—C11	−178.88 (14)
Mn1^ii—O2—C1—O1	9.3 (3)	C8—N1—C18—C19	178.01 (17)
Mn1^ii—O2—C1—C2	−170.49 (13)	Mn1—N1—C18—C19	−1.0 (2)
O1—C1—C2—C7	13.9 (3)	C10—C11—C18—N1	0.2 (3)
O2—C1—C2—C7	−166.31 (17)	C12—C11—C18—N1	178.59 (17)
O1—C1—C2—C3	−166.39 (18)	C10—C11—C18—C19	−177.61 (18)
O2—C1—C2—C3	13.4 (3)	C12—C11—C18—C19	0.7 (3)
C7—C2—C3—O3	177.04 (17)	C17—N2—C19—C14	0.2 (3)
C1—C2—C3—O3	−2.7 (3)	Mn1—N2—C19—C14	179.87 (14)
C7—C2—C3—C4	−3.3 (3)	C17—N2—C19—C18	−178.64 (18)
C1—C2—C3—C4	177.00 (17)	Mn1—N2—C19—C18	1.0 (2)
O3—C3—C4—C5	−176.80 (17)	C15—C14—C19—N2	−0.2 (3)
C2—C3—C4—C5	3.5 (3)	C13—C14—C19—N2	−178.38 (18)
C3—C4—C5—C6	−1.0 (3)	C15—C14—C19—C18	178.64 (19)
C4—C5—C6—C7	−1.8 (3)	C13—C14—C19—C18	0.4 (3)
C4—C5—C6—S1	176.53 (14)	N1—C18—C19—N2	0.0 (2)
O5—S1—C6—C7	14.68 (16)	C11—C18—C19—N2	177.92 (16)
O4—S1—C6—C7	136.70 (14)	N1—C18—C19—C14	−178.88 (16)
O6—S1—C6—C7	−106.96 (14)	C11—C18—C19—C14	−0.9 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H1B···O6^iii	0.84 (1)	1.89 (1)	2.7214 (18)	169 (2)
O1W—H1A···O5^iv	0.84 (1)	2.01 (1)	2.8233 (18)	163 (2)
O1W—H2A···O1^i	0.85 (1)	1.90 (1)	2.7076 (19)	158 (2)
O2W—H2B···O6^iv	0.84 (1)	1.88 (1)	2.7127 (17)	173 (2)
O3—H3A···O2	0.84 (1)	1.80 (1)	2.578 (2)	152 (2)

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