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In the title compound, [MnCl(CHO2)(C12N2H8)(H2O)]·H2O, each MnII ion is coordinated by two O atoms from two formate anions, a water mol­ecule, a Cl anion and two N atoms of the 1,10-phenanthroline ligand, forming an octahedral environment. The formate anions function as bridges between the MnII ions, resulting in a zigzag chain structure along the [001] direction.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011311/om6236sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011311/om6236Isup2.hkl
Contains datablock I

CCDC reference: 272095

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.046
  • wR factor = 0.091
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

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Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.836(18) ...... 2.22 su-Rat O4 -H4A 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(4), Rep 0.836(18) ...... 2.22 su-Rat O4 -H4A 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.27 From the CIF: _reflns_number_total 2546 Count of symmetry unique reflns 1412 Completeness (_total/calc) 180.31% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1134 Fraction of Friedel pairs measured 0.803 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 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: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

(µ-Formato-κ2O:O')aquachloro(1,10-phenanthroline-κ2N,N')manganese(II) monohydrate top
Crystal data top
[MnCl(CHO2)(C12N2H8)(H2O)]·H2OF(000) = 716
Mr = 351.64Dx = 1.639 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 1721 reflections
a = 19.2667 (17) Åθ = 2.7–24.1°
b = 11.1275 (10) ŵ = 1.13 mm1
c = 6.6484 (6) ÅT = 298 K
V = 1425.4 (2) Å3Block, pink
Z = 40.28 × 0.16 × 0.10 mm
Data collection top
Bruker APEX area-detector
diffractometer
2546 independent reflections
Radiation source: fine-focus sealed tube2362 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
φ and ω scansθmax = 25.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 2323
Tmin = 0.743, Tmax = 0.895k = 138
7289 measured reflectionsl = 77
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.046H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.091 w = 1/[σ2(Fo2) + (0.0251P)2 + 1.2405P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max < 0.001
2546 reflectionsΔρmax = 0.29 e Å3
202 parametersΔρmin = 0.24 e Å3
7 restraintsAbsolute structure: Flack (1983), with 1142 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.26 (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
xyzUiso*/Ueq
Mn10.42022 (3)0.35684 (5)0.38082 (9)0.02927 (17)
Cl10.43362 (7)0.14881 (11)0.2383 (2)0.0527 (4)
O10.40861 (15)0.5439 (3)0.5082 (5)0.0404 (8)
O20.49590 (15)0.4399 (3)0.1911 (5)0.0438 (9)
O30.4884 (2)0.3213 (3)0.6261 (6)0.0604 (11)
O40.4843 (2)0.8783 (3)0.3350 (6)0.0682 (13)
N10.33283 (17)0.4169 (3)0.1801 (5)0.0291 (8)
N20.32096 (17)0.3021 (3)0.5410 (6)0.0318 (8)
C10.4510 (2)0.5996 (4)0.6111 (7)0.0360 (11)
H10.44190.68080.63080.043*
C20.3389 (2)0.4735 (4)0.0080 (7)0.0354 (10)
H20.38330.48570.04320.042*
C30.2829 (2)0.5162 (4)0.1022 (9)0.0444 (11)
H30.28990.55670.22290.053*
C40.2176 (3)0.4978 (4)0.0303 (8)0.0473 (13)
H40.17930.52470.10250.057*
C50.2086 (2)0.4383 (4)0.1522 (8)0.0397 (12)
C60.1419 (2)0.4161 (5)0.2389 (9)0.0544 (15)
H60.10220.44250.17240.065*
C70.1356 (2)0.3578 (5)0.4139 (10)0.0569 (17)
H70.09140.34410.46530.068*
C80.1948 (2)0.3157 (4)0.5257 (8)0.0440 (12)
C90.1914 (3)0.2533 (5)0.7057 (9)0.0554 (15)
H90.14840.23630.76250.066*
C100.2498 (3)0.2170 (4)0.7992 (8)0.0529 (15)
H100.24720.17440.91940.063*
C110.3145 (3)0.2439 (4)0.7137 (7)0.0435 (12)
H110.35450.21990.78110.052*
C120.2620 (2)0.3380 (4)0.4456 (7)0.0328 (11)
C130.2680 (2)0.3987 (4)0.2551 (7)0.0323 (11)
H4A0.5169 (17)0.874 (3)0.417 (6)0.039*
H4B0.4729 (19)0.948 (2)0.311 (6)0.039*
H3A0.501 (2)0.2578 (18)0.666 (6)0.039*
H3B0.502 (2)0.383 (2)0.678 (7)0.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0259 (3)0.0276 (3)0.0343 (3)0.0018 (3)0.0004 (3)0.0031 (4)
Cl10.0598 (8)0.0322 (7)0.0662 (9)0.0032 (6)0.0248 (7)0.0057 (6)
O10.0344 (17)0.0351 (18)0.052 (2)0.0006 (13)0.0131 (16)0.0090 (16)
O20.0329 (17)0.0382 (19)0.060 (2)0.0014 (15)0.0207 (16)0.0108 (17)
O30.082 (3)0.030 (2)0.070 (3)0.002 (2)0.040 (2)0.0009 (19)
O40.100 (3)0.046 (2)0.058 (3)0.024 (2)0.028 (2)0.0107 (19)
N10.033 (2)0.0234 (19)0.031 (2)0.0024 (15)0.0003 (16)0.0083 (16)
N20.036 (2)0.026 (2)0.034 (2)0.0056 (16)0.0052 (17)0.0041 (17)
C10.034 (3)0.029 (2)0.045 (3)0.001 (2)0.005 (2)0.004 (2)
C20.044 (3)0.031 (2)0.032 (2)0.001 (2)0.000 (2)0.004 (2)
C30.065 (3)0.030 (2)0.039 (3)0.008 (2)0.010 (3)0.003 (3)
C40.053 (3)0.035 (3)0.053 (3)0.015 (2)0.026 (3)0.017 (2)
C50.032 (2)0.036 (3)0.050 (3)0.005 (2)0.009 (2)0.019 (2)
C60.030 (3)0.064 (4)0.069 (4)0.003 (2)0.009 (3)0.027 (3)
C70.027 (2)0.067 (4)0.077 (5)0.006 (2)0.011 (3)0.028 (3)
C80.040 (3)0.036 (3)0.055 (3)0.013 (2)0.019 (3)0.017 (2)
C90.058 (3)0.042 (3)0.066 (4)0.018 (3)0.030 (3)0.018 (3)
C100.081 (4)0.034 (3)0.043 (3)0.019 (3)0.027 (3)0.006 (2)
C110.063 (3)0.027 (3)0.040 (3)0.004 (2)0.008 (2)0.005 (2)
C120.033 (2)0.023 (2)0.042 (3)0.0069 (18)0.0049 (19)0.0142 (19)
C130.029 (2)0.026 (2)0.042 (3)0.0017 (18)0.002 (2)0.018 (2)
Geometric parameters (Å, º) top
Mn1—O32.132 (3)C2—H20.9300
Mn1—O22.138 (3)C3—C41.361 (7)
Mn1—N12.250 (4)C3—H30.9300
Mn1—O12.258 (3)C4—C51.393 (7)
Mn1—N22.272 (3)C4—H40.9300
Mn1—Cl12.5146 (13)C5—C131.403 (6)
Mn1—Mn1i5.5364 (10)C5—C61.431 (7)
O1—C11.233 (5)C6—C71.338 (8)
O2—C1ii1.234 (5)C6—H60.9300
O3—H3A0.795 (18)C7—C81.440 (8)
O3—H3B0.813 (18)C7—H70.9300
O4—H4A0.836 (18)C8—C91.385 (8)
O4—H4B0.824 (18)C8—C121.421 (6)
N1—C21.312 (6)C9—C101.347 (7)
N1—C131.361 (5)C9—H90.9300
N2—C111.325 (6)C10—C111.403 (7)
N2—C121.361 (6)C10—H100.9300
C1—O2i1.234 (5)C11—H110.9300
C1—H10.9300C12—C131.439 (7)
C2—C31.388 (6)
O3—Mn1—O296.38 (15)C4—C3—C2118.8 (5)
O3—Mn1—N1166.00 (15)C4—C3—H3120.6
O2—Mn1—N191.84 (13)C2—C3—H3120.6
O3—Mn1—O186.86 (13)C3—C4—C5119.5 (5)
O2—Mn1—O183.71 (12)C3—C4—H4120.3
N1—Mn1—O182.79 (12)C5—C4—H4120.3
O3—Mn1—N296.36 (16)C4—C5—C13118.2 (4)
O2—Mn1—N2165.10 (13)C4—C5—C6123.0 (5)
N1—Mn1—N274.19 (13)C13—C5—C6118.8 (5)
O1—Mn1—N289.31 (12)C7—C6—C5121.0 (5)
O3—Mn1—Cl193.10 (11)C7—C6—H6119.5
O2—Mn1—Cl196.06 (9)C5—C6—H6119.5
N1—Mn1—Cl197.28 (9)C6—C7—C8122.4 (5)
O1—Mn1—Cl1179.76 (10)C6—C7—H7118.8
N2—Mn1—Cl190.93 (9)C8—C7—H7118.8
C1—O1—Mn1127.3 (3)C9—C8—C12117.0 (5)
C1ii—O2—Mn1131.7 (3)C9—C8—C7124.9 (5)
Mn1—O3—H3A128 (3)C12—C8—C7118.1 (5)
Mn1—O3—H3B112 (3)C10—C9—C8120.6 (5)
H3A—O3—H3B120 (3)C10—C9—H9119.7
H4A—O4—H4B113 (3)C8—C9—H9119.7
C2—N1—C13118.3 (4)C9—C10—C11119.4 (5)
C2—N1—Mn1126.4 (3)C9—C10—H10120.3
C13—N1—Mn1115.2 (3)C11—C10—H10120.3
C11—N2—C12117.9 (4)N2—C11—C10122.7 (5)
C11—N2—Mn1128.1 (3)N2—C11—H11118.7
C12—N2—Mn1113.9 (3)C10—C11—H11118.7
O1—C1—O2i127.6 (4)N2—C12—C8122.3 (4)
O1—C1—H1116.2N2—C12—C13118.7 (4)
O2i—C1—H1116.2C8—C12—C13119.0 (4)
N1—C2—C3123.7 (5)N1—C13—C5121.5 (4)
N1—C2—H2118.1N1—C13—C12117.7 (4)
C3—C2—H2118.1C5—C13—C12120.8 (4)
Symmetry codes: (i) x+1, y+1, z+1/2; (ii) x+1, y+1, z1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O2i0.81 (2)1.98 (2)2.709 (5)150 (4)
O3—H3A···O4i0.80 (2)1.91 (2)2.672 (5)162 (5)
O4—H4B···Cl1iii0.82 (2)2.41 (2)3.229 (4)177 (4)
O4—H4A···Cl1i0.84 (2)2.35 (3)3.128 (4)155 (4)
Symmetry codes: (i) x+1, y+1, z+1/2; (iii) x, y+1, z.
 

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