catena-Poly­[[di­aqua­manganese(II)]-μ-imino­diacetato-κ⁴O,N,O′:O′′]

In the title complex, [Mn(C₄H₅NO₄)(H₂O)₂]_n, the octahedrally coordinated Mn atom is bonded by three carboxyl O atoms, one imino N atom and two water mol­ecules. By means of the bridging imino­di­acetate ligand, the title complex exhibits a one-dimensional chain structure, with Mn...Mn distances of 5.362 (1) Å.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• H-atom completeness 78%
• R factor = 0.018
• wR factor = 0.047
• Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found



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)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          4
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.82 Ratio
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18
            O5  -MN1 -O3  -C4     22.70  0.50   1.555   1.555   1.555   1.555

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:C4 H9 Mn1 N1 O6
            Atom count from the _atom_site data:  C4 H7 Mn1 N1 O6
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    4
           From the CIF: _chemical_formula_sum  C4 H9 Mn N O6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         16.00     16.00    0.00
           H         36.00     28.00    8.00
           Mn         4.00      4.00    0.00
           N          4.00      4.00    0.00
           O         24.00     24.00    0.00
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           27.47
           From the CIF: _reflns_number_total               1536
           Count of symmetry unique reflns          918
           Completeness (_total/calc)            167.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       618
           Fraction of Friedel pairs measured     0.673
           Are heavy atom types Z>Si present          yes

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

   6 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
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL002_ALERT_1_A  The contact author's address is missing,
            _publ_contact_author_address.
PUBL006_ALERT_1_A  _publ_requested_journal is missing
            e.g. 'Acta Crystallographica Section C'

   2 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1994); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1994); software used to prepare material for publication: SHELXL97.

catena-Poly[[diaquamanganese(II)]-µ-iminodiacetato-κ⁴O,N,O':O'']

Crystal data

[Mn(C4H5NO4)(H2O)2]	Dx = 1.953 Mg m^−3
Mr = 222.06	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pca21	Cell parameters from 2942 reflections
a = 14.535 (3) Å	θ = 2.1–27.5°
b = 5.340 (1) Å	µ = 1.74 mm^−1
c = 9.731 (2) Å	T = 293 K
V = 755.3 (2) Å^3	Prism, colorless
Z = 4	0.37 × 0.23 × 0.10 mm
F(000) = 452

Data collection

Siemens SMART CCD diffractometer	1536 independent reflections
Radiation source: fine-focus sealed tube	1502 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.016
Detector resolution: 14.6306 pixels mm^-1	θmax = 27.5°, θmin = 4.1°
ω scans	h = −18→18
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −6→6
Tmin = 0.557, Tmax = 0.840	l = −12→9
5189 measured reflections

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.018	w = 1/[σ^2(Fo^2) + (0.0337P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.047	(Δ/σ)max = 0.018
S = 1.04	Δρmax = 0.44 e Å^−3
1536 reflections	Δρmin = −0.24 e Å^−3
134 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.0011 (3)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983)
Secondary atom site location: difference Fourier map	Absolute structure parameter: 0.006 (13)

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
N1	0.31825 (9)	0.2521 (2)	0.78326 (14)	0.0094 (2)
H2A	0.2934	0.3953	0.7487	0.011*
Mn1	0.44157 (1)	0.13867 (3)	0.65367 (3)	0.00853 (10)
O1	0.46352 (8)	−0.0224 (2)	0.86724 (12)	0.0135 (2)
O2	0.45355 (8)	0.1077 (2)	1.08483 (14)	0.0114 (3)
O3	0.34148 (9)	−0.14611 (19)	0.60608 (13)	0.0132 (3)
O4	0.21192 (7)	−0.33082 (18)	0.67006 (15)	0.0163 (3)
O5	0.53912 (7)	0.4368 (2)	0.72600 (12)	0.0125 (2)
O6	0.39757 (8)	0.4047 (2)	0.49653 (12)	0.0145 (3)
C1	0.35497 (11)	0.3014 (3)	0.92158 (17)	0.0112 (3)
C2	0.42944 (11)	0.1124 (3)	0.9590 (2)	0.0096 (3)
C3	0.24880 (11)	0.0512 (3)	0.78042 (18)	0.0136 (3)
H3B	0.189 (2)	0.110 (4)	0.761 (3)	0.031 (7)*
H3A	0.2456 (16)	−0.029 (4)	0.871 (2)	0.019 (5)*
C4	0.26885 (11)	−0.1554 (2)	0.67699 (17)	0.0110 (3)
H1B	0.3120 (18)	0.290 (5)	0.985 (3)	0.021 (5)*
H1A	0.3843 (15)	0.474 (4)	0.923 (2)	0.016 (5)*
H6A	0.4292 (19)	0.443 (5)	0.415 (3)	0.032 (7)*
H6B	0.378 (2)	0.549 (6)	0.526 (3)	0.042 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0123 (6)	0.0084 (6)	0.0077 (5)	0.0011 (4)	−0.0021 (5)	−0.0007 (5)
Mn1	0.01003 (13)	0.00725 (13)	0.00831 (14)	0.00045 (6)	0.00077 (9)	−0.00071 (10)
O1	0.0172 (5)	0.0122 (5)	0.0111 (6)	0.0058 (4)	0.0010 (4)	0.0006 (5)
O2	0.0123 (6)	0.0126 (6)	0.0092 (6)	0.0014 (4)	−0.0019 (4)	0.0008 (4)
O3	0.0130 (6)	0.0115 (6)	0.0152 (6)	−0.0006 (4)	0.0025 (4)	−0.0039 (4)
O4	0.0122 (5)	0.0100 (4)	0.0267 (7)	−0.0025 (4)	0.0014 (5)	−0.0026 (5)
O5	0.0139 (5)	0.0101 (5)	0.0135 (6)	−0.0005 (4)	−0.0006 (5)	−0.0004 (5)
O6	0.0215 (7)	0.0124 (6)	0.0097 (7)	0.0033 (5)	0.0017 (5)	0.0005 (5)
C1	0.0141 (8)	0.0109 (7)	0.0084 (7)	0.0028 (6)	−0.0015 (6)	−0.0020 (6)
C2	0.0090 (6)	0.0095 (8)	0.0102 (9)	−0.0025 (5)	−0.0004 (6)	0.0012 (6)
C3	0.0112 (7)	0.0153 (7)	0.0142 (8)	−0.0023 (6)	0.0021 (6)	−0.0032 (6)
C4	0.0118 (7)	0.0091 (6)	0.0121 (9)	0.0019 (5)	−0.0026 (5)	0.0020 (5)

Geometric parameters (Å, º)

N1—C1	1.472 (2)	O2—Mn1^ii	2.1221 (12)
N1—C3	1.4735 (19)	O3—C4	1.262 (2)
N1—Mn1	2.2738 (14)	O4—C4	1.2516 (18)
N1—H2A	0.9100	O6—H6A	0.94 (3)
Mn1—O2^i	2.1221 (12)	O6—H6B	0.87 (3)
Mn1—O3	2.1547 (12)	C1—C2	1.524 (2)
Mn1—O6	2.1829 (12)	C1—H1B	0.88 (3)
Mn1—O5	2.2452 (12)	C1—H1A	1.02 (2)
Mn1—O1	2.2718 (13)	C3—C4	1.522 (2)
O1—C2	1.249 (2)	C3—H3B	0.95 (3)
O2—C2	1.274 (2)	C3—H3A	0.98 (2)
C1—N1—C3	113.31 (12)	C4—O3—Mn1	118.36 (10)
C1—N1—Mn1	105.60 (9)	Mn1—O6—H6A	126.2 (18)
C3—N1—Mn1	109.61 (9)	Mn1—O6—H6B	116.1 (18)
C1—N1—H2A	109.4	H6A—O6—H6B	104 (3)
C3—N1—H2A	109.4	N1—C1—C2	110.96 (13)
Mn1—N1—H2A	109.4	N1—C1—H1B	111.7 (16)
O2^i—Mn1—O3	88.83 (5)	C2—C1—H1B	106.8 (16)
O2^i—Mn1—O6	113.12 (5)	N1—C1—H1A	109.2 (12)
O3—Mn1—O6	96.37 (5)	C2—C1—H1A	107.4 (13)
O2^i—Mn1—O5	94.87 (5)	H1B—C1—H1A	111 (2)
O3—Mn1—O5	173.82 (5)	O1—C2—O2	124.50 (15)
O6—Mn1—O5	86.75 (5)	O1—C2—C1	119.51 (16)
O2^i—Mn1—O1	87.31 (5)	O2—C2—C1	115.98 (15)
O3—Mn1—O1	91.39 (5)	N1—C3—C4	114.15 (13)
O6—Mn1—O1	158.19 (4)	N1—C3—H3B	113.1 (14)
O5—Mn1—O1	83.85 (5)	C4—C3—H3B	106.6 (16)
O2^i—Mn1—N1	155.03 (5)	N1—C3—H3A	109.5 (12)
O3—Mn1—N1	77.00 (5)	C4—C3—H3A	106.6 (11)
O6—Mn1—N1	89.10 (5)	H3B—C3—H3A	106 (2)
O5—Mn1—N1	97.76 (4)	O4—C4—O3	123.58 (14)
O1—Mn1—N1	72.80 (5)	O4—C4—C3	116.84 (14)
C2—O1—Mn1	112.32 (11)	O3—C4—C3	119.56 (13)
C2—O2—Mn1^ii	120.89 (11)
C1—N1—Mn1—O2^i	75.04 (14)	O5—Mn1—O3—C4	22.7 (5)
C3—N1—Mn1—O2^i	−47.34 (16)	O1—Mn1—O3—C4	62.29 (11)
C1—N1—Mn1—O3	132.00 (10)	N1—Mn1—O3—C4	−9.69 (11)
C3—N1—Mn1—O3	9.62 (9)	C3—N1—C1—C2	81.10 (16)
C1—N1—Mn1—O6	−131.25 (9)	Mn1—N1—C1—C2	−38.88 (14)
C3—N1—Mn1—O6	106.36 (10)	Mn1—O1—C2—O2	−158.72 (13)
C1—N1—Mn1—O5	−44.66 (9)	Mn1—O1—C2—C1	20.09 (18)
C3—N1—Mn1—O5	−167.05 (10)	Mn1^ii—O2—C2—O1	0.2 (2)
C1—N1—Mn1—O1	36.41 (9)	Mn1^ii—O2—C2—C1	−178.64 (10)
C3—N1—Mn1—O1	−85.98 (10)	N1—C1—C2—O1	13.9 (2)
O2^i—Mn1—O1—C2	163.39 (12)	N1—C1—C2—O2	−167.22 (14)
O3—Mn1—O1—C2	−107.84 (12)	C1—N1—C3—C4	−126.91 (14)
O6—Mn1—O1—C2	3.20 (19)	Mn1—N1—C3—C4	−9.24 (15)
O5—Mn1—O1—C2	68.20 (11)	Mn1—O3—C4—O4	−170.61 (12)
N1—Mn1—O1—C2	−31.91 (11)	Mn1—O3—C4—C3	7.54 (19)
O2^i—Mn1—O3—C4	149.58 (12)	N1—C3—C4—O4	−179.86 (14)
O6—Mn1—O3—C4	−97.28 (12)	N1—C3—C4—O3	1.9 (2)

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