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The centrosymmetric title complex, [Mn(C10H6NO2)2(H2O)2]·2H2O, contains a six-coordinate MnII ion displaying distorted octa­hedral coordination geometry defined by the two isoquinoline N atoms, two O atoms of the carboxyl­ate groups and two O atoms of the water mol­ecules. The isoquinoline-1-carboxyl­ate ligands lie in trans positions with the two water ligands occupying the axial positions. The complex mol­ecules are linked together by inter­molecular hydrogen bonds involving the uncoordinated water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045661/at2143sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045661/at2143Isup2.hkl
Contains datablock I

CCDC reference: 629402

Key indicators

  • Single-crystal X-ray study
  • T = 153 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.022
  • wR factor = 0.067
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn - N .. 6.34 su PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.53 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 N -MN -N -C2 -81.00 18.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N -MN -N -C10 95.00 18.00 3.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 O1 -MN -O1 -C1 36.00 7.00 3.666 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2004); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

trans-Diaquabis(isoquinoline-1-carboxylato-κN,O)manganese(II) dihydrate top
Crystal data top
[Mn(C10H6NO2)2(H2O)2]·2H2OF(000) = 486.0
Mr = 471.32Dx = 1.592 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 8864 reflections
a = 12.4828 (3) Åθ = 3.3–27.5°
b = 5.2252 (1) ŵ = 0.72 mm1
c = 15.2252 (4) ÅT = 153 K
β = 98.057 (1)°Pillar, red
V = 983.26 (4) Å30.42 × 0.33 × 0.30 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2253 independent reflections
Radiation source: Rotating Anode2159 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.013
ω scansθmax = 27.5°, θmin = 3.3°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 1616
Tmin = 0.751, Tmax = 0.805k = 66
9138 measured reflectionsl = 1919
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)] = 0.022H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.067 w = 1/[σ2(Fo2) + (0.0426P)2 + 0.4716P]
where P = (Fo2 + 2Fc2)/3
S = 0.98(Δ/σ)max = 0.001
2253 reflectionsΔρmax = 0.38 e Å3
159 parametersΔρmin = 0.26 e Å3
4 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.031 (2)
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
Mn0.50000.50000.50000.01217 (10)
N0.35247 (7)0.59109 (18)0.56007 (6)0.01294 (19)
O10.38456 (6)0.21330 (15)0.45057 (5)0.01580 (17)
O20.20960 (6)0.11467 (18)0.43005 (6)0.0224 (2)
O30.44144 (7)0.74703 (15)0.38343 (5)0.01737 (18)
C10.28786 (8)0.2358 (2)0.46770 (7)0.0135 (2)
C20.26959 (8)0.4329 (2)0.53880 (7)0.0122 (2)
C30.17254 (8)0.4503 (2)0.57823 (7)0.0126 (2)
C40.08460 (9)0.2753 (2)0.56330 (7)0.0169 (2)
H40.08690.13790.52270.020*
C50.00355 (9)0.3036 (2)0.60701 (8)0.0198 (2)
H50.06130.18390.59690.024*
C60.00988 (10)0.5076 (2)0.66683 (8)0.0199 (3)
H60.07180.52480.69620.024*
C70.07263 (9)0.6804 (2)0.68263 (7)0.0183 (2)
H70.06770.81820.72260.022*
C80.16578 (8)0.6544 (2)0.63945 (7)0.0141 (2)
C90.25448 (9)0.8224 (2)0.65794 (7)0.0165 (2)
H90.25110.96210.69740.020*
C100.34519 (9)0.7841 (2)0.61906 (7)0.0160 (2)
H100.40520.89560.63360.019*
H3A0.3991 (12)0.679 (3)0.3431 (9)0.034 (4)*
H3B0.4166 (14)0.885 (2)0.3984 (12)0.042 (5)*
O40.29966 (9)0.52451 (17)0.24533 (6)0.0240 (2)
H4A0.2970 (16)0.537 (4)0.1913 (6)0.038 (5)*
H4B0.2823 (14)0.377 (2)0.2538 (13)0.038 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn0.00874 (13)0.01280 (14)0.01518 (14)0.00188 (7)0.00239 (8)0.00105 (7)
N0.0111 (4)0.0135 (4)0.0142 (4)0.0014 (3)0.0014 (3)0.0005 (3)
O10.0120 (3)0.0147 (4)0.0214 (4)0.0020 (3)0.0045 (3)0.0050 (3)
O20.0147 (4)0.0306 (5)0.0225 (4)0.0085 (3)0.0045 (3)0.0122 (4)
O30.0182 (4)0.0153 (4)0.0180 (4)0.0013 (3)0.0006 (3)0.0007 (3)
C10.0130 (5)0.0134 (5)0.0141 (5)0.0015 (4)0.0023 (4)0.0004 (4)
C20.0112 (5)0.0118 (4)0.0131 (4)0.0005 (4)0.0003 (4)0.0008 (4)
C30.0115 (5)0.0131 (4)0.0132 (5)0.0005 (4)0.0010 (4)0.0018 (4)
C40.0140 (5)0.0170 (5)0.0199 (5)0.0019 (4)0.0029 (4)0.0012 (4)
C50.0133 (5)0.0215 (5)0.0250 (6)0.0035 (4)0.0044 (4)0.0016 (4)
C60.0147 (5)0.0244 (6)0.0223 (6)0.0036 (4)0.0077 (4)0.0035 (4)
C70.0180 (5)0.0190 (5)0.0187 (5)0.0037 (4)0.0057 (4)0.0003 (4)
C80.0140 (5)0.0145 (5)0.0139 (5)0.0019 (4)0.0019 (4)0.0017 (4)
C90.0189 (5)0.0146 (5)0.0161 (5)0.0006 (4)0.0026 (4)0.0034 (4)
C100.0157 (5)0.0148 (5)0.0172 (5)0.0040 (4)0.0014 (4)0.0028 (4)
O40.0339 (5)0.0202 (4)0.0171 (4)0.0035 (4)0.0013 (4)0.0003 (3)
Geometric parameters (Å, º) top
Mn—O1i2.1408 (8)C3—C81.4268 (15)
Mn—O12.1408 (8)C4—C51.3715 (15)
Mn—Ni2.2196 (9)C4—H40.9500
Mn—N2.2196 (9)C5—C61.4115 (17)
Mn—O32.2331 (8)C5—H50.9500
Mn—O3i2.2332 (8)C6—C71.3652 (17)
N—C21.3285 (14)C6—H60.9500
N—C101.3619 (14)C7—C81.4202 (14)
O1—C11.2756 (13)C7—H70.9500
O2—C11.2354 (13)C8—C91.4101 (15)
O3—H3A0.831 (9)C9—C101.3641 (15)
O3—H3B0.828 (9)C9—H90.9500
C1—C21.5342 (14)C10—H100.9500
C2—C31.4284 (14)O4—H4A0.821 (9)
C3—C41.4220 (15)O4—H4B0.816 (9)
O1i—Mn—O1180.0C3—C2—C1123.92 (9)
O1i—Mn—Ni74.84 (3)C4—C3—C8118.04 (10)
O1—Mn—Ni105.16 (3)C4—C3—C2124.96 (10)
O1i—Mn—N105.16 (3)C8—C3—C2116.96 (10)
O1—Mn—N74.84 (3)C5—C4—C3120.48 (10)
Ni—Mn—N179.999 (1)C5—C4—H4119.8
O1i—Mn—O390.24 (3)C3—C4—H4119.8
O1—Mn—O389.76 (3)C4—C5—C6121.03 (11)
Ni—Mn—O389.69 (3)C4—C5—H5119.5
N—Mn—O390.31 (3)C6—C5—H5119.5
O1i—Mn—O3i89.76 (3)C7—C6—C5120.27 (11)
O1—Mn—O3i90.24 (3)C7—C6—H6119.9
Ni—Mn—O3i90.31 (3)C5—C6—H6119.9
N—Mn—O3i89.68 (3)C6—C7—C8120.11 (10)
O3—Mn—O3i180.0C6—C7—H7119.9
C2—N—C10120.00 (9)C8—C7—H7119.9
C2—N—Mn115.39 (7)C9—C8—C7121.27 (10)
C10—N—Mn124.50 (7)C9—C8—C3118.63 (9)
C1—O1—Mn118.25 (7)C7—C8—C3120.06 (10)
Mn—O3—H3A116.4 (13)C10—C9—C8119.89 (10)
Mn—O3—H3B112.1 (13)C10—C9—H9120.1
H3A—O3—H3B110.5 (18)C8—C9—H9120.1
O2—C1—O1124.56 (10)N—C10—C9122.08 (10)
O2—C1—C2119.02 (9)N—C10—H10119.0
O1—C1—C2116.40 (9)C9—C10—H10119.0
N—C2—C3122.37 (10)H4A—O4—H4B104.9 (18)
N—C2—C1113.71 (9)
O1i—Mn—N—C2179.25 (7)O2—C1—C2—C313.65 (16)
O1—Mn—N—C20.75 (7)O1—C1—C2—C3167.74 (10)
Ni—Mn—N—C281 (18)N—C2—C3—C4174.98 (10)
O3—Mn—N—C290.41 (7)C1—C2—C3—C46.00 (16)
O3i—Mn—N—C289.59 (7)N—C2—C3—C82.77 (15)
O1i—Mn—N—C103.03 (9)C1—C2—C3—C8176.25 (9)
O1—Mn—N—C10176.97 (9)C8—C3—C4—C50.17 (16)
Ni—Mn—N—C1095 (18)C2—C3—C4—C5177.57 (10)
O3—Mn—N—C1093.36 (9)C3—C4—C5—C60.77 (17)
O3i—Mn—N—C1086.64 (9)C4—C5—C6—C70.43 (18)
O1i—Mn—O1—C136 (7)C5—C6—C7—C80.52 (17)
Ni—Mn—O1—C1172.93 (7)C6—C7—C8—C9176.76 (10)
N—Mn—O1—C17.07 (7)C6—C7—C8—C31.11 (16)
O3—Mn—O1—C183.32 (8)C4—C3—C8—C9177.16 (10)
O3i—Mn—O1—C196.68 (8)C2—C3—C8—C90.75 (15)
Mn—O1—C1—O2165.56 (9)C4—C3—C8—C70.76 (15)
Mn—O1—C1—C212.96 (12)C2—C3—C8—C7178.68 (9)
C10—N—C2—C32.43 (15)C7—C8—C9—C10176.40 (10)
Mn—N—C2—C3173.98 (8)C3—C8—C9—C101.50 (16)
C10—N—C2—C1176.68 (9)C2—N—C10—C90.02 (16)
Mn—N—C2—C16.91 (11)Mn—N—C10—C9176.08 (8)
O2—C1—C2—N165.45 (10)C8—C9—C10—N1.99 (17)
O1—C1—C2—N13.17 (13)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···O40.83 (1)1.97 (1)2.8038 (12)179 (2)
O3—H3B···O1ii0.83 (1)1.96 (1)2.7728 (11)169 (2)
O4—H4A···O2iii0.82 (1)1.88 (1)2.6980 (12)172 (2)
O4—H4B···O4iv0.82 (1)2.11 (1)2.9038 (9)165 (2)
Symmetry codes: (ii) x, y+1, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1/2, y1/2, z+1/2.
 

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