catena-Poly[[[aqua­(dipyrido[3,2-a:2′,3′-c]phenazine)cobalt(II)]-μ-succinato] monohydrate]

Liu, C.-L.; Wang, R.-Z.; Zhang, S.-C.

doi:10.1107/S1600536806045260

Buy article online - an online subscription or single-article purchase is required to access this article.

catena-Poly[[[aqua(dipyrido[3,2-a:2′,3′-c]phenazine)cobalt(II)]-μ-succinato] monohydrate]

C.-L. Liu, R.-Z. Wang and S.-C. Zhang

In the title compound, {[Co(C₄H₄O₄)(C₁₈H₁₀N₄)(H₂O)]·H₂O}_n, each Co^II atom is six-coordinated by two N atoms from one dipyrido[3,2-a:2′,3′-c]phenazine ligand, and by four O atoms from two succinate anions (one chelating bidentate and one monodentate) and one water molecule in a distorted cis-CoN₂O₄ octahedral coordination. The Co^II atoms are bridged by the succinate ligands to generate a helical chain structure. The chain motif is consolidated into a layer structure by O—H

O hydrogen bonds involving the water molecules and carboxylate O atoms.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045260/hb2186sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045260/hb2186Isup2.hkl Contains datablock I

CCDC reference: 629833

checkCIF report

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.008 Å
R factor = 0.074
wR factor = 0.211
Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      3.078
            Test value =      2.700
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       7.12
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       3.08 e/A   

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.

catena-Poly[[[aqua(dipyrido[3,2 - a:2',3'-c]phenazine)cobalt(II)]-µ-succinato] monohydrate] top

Crystal data top

[Co(C₄H₄O₄)(C₁₈H₁₀N₄)(H₂O)]·H₂O	F(000) = 1012
M_r = 493.33	D_x = 1.569 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 12823 reflections
a = 8.6818 (17) Å	θ = 3.0–27.5°
b = 7.8022 (16) Å	µ = 0.87 mm⁻¹
c = 30.968 (6) Å	T = 292 K
β = 95.27 (3)°	Block, red
V = 2088.9 (7) Å³	0.31 × 0.27 × 0.24 mm
Z = 4

Data collection top

Rigaku R-AXIS RAPID diffractometer	4741 independent reflections
Radiation source: rotorating anode	3215 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.074
Detector resolution: 10.0 pixels mm^-1	θ_max = 27.5°, θ_min = 3.3°
ω scans	h = −11→11
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −9→10
T_min = 0.759, T_max = 0.816	l = −40→37
18973 measured reflections

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)] = 0.074	Hydrogen site location: difmap and geom
wR(F²) = 0.211	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.11P)² + 1.9763P] where P = (F_o² + 2F_c²)/3
4741 reflections	(Δ/σ)_max = 0.001
310 parameters	Δρ_max = 3.08 e Å⁻³
5 restraints	Δρ_min = −0.43 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
C1	0.1687 (5)	0.2986 (6)	0.73657 (15)	0.0430 (10)
C2	0.1010 (5)	0.4481 (6)	0.71048 (15)	0.0475 (11)
H2A	−0.0087	0.4545	0.7140	0.057*
H2B	0.1119	0.4266	0.6801	0.057*
C3	0.1738 (6)	0.6196 (6)	0.72261 (15)	0.0472 (11)
H3A	0.1130	0.7095	0.7076	0.057*
H3B	0.1706	0.6376	0.7535	0.057*
C4	0.3369 (5)	0.6341 (5)	0.71182 (13)	0.0382 (9)
C5	0.2173 (6)	−0.0034 (6)	0.87933 (15)	0.0485 (11)
H5	0.2058	−0.0934	0.8596	0.058*
C6	0.1530 (7)	−0.0185 (7)	0.91811 (17)	0.0585 (13)
H6	0.0989	−0.1169	0.9244	0.070*
C7	0.1703 (7)	0.1159 (7)	0.94796 (16)	0.0578 (13)
H7	0.1284	0.1075	0.9745	0.069*
C8	0.2501 (6)	0.2615 (6)	0.93777 (14)	0.0465 (11)
C9	0.3133 (5)	0.2650 (5)	0.89771 (13)	0.0390 (9)
C10	0.4001 (5)	0.4130 (5)	0.88498 (12)	0.0380 (9)
C11	0.5328 (6)	0.5404 (6)	0.83269 (14)	0.0472 (11)
H11	0.5693	0.5377	0.8054	0.057*
C12	0.5603 (7)	0.6857 (6)	0.85834 (16)	0.0532 (13)
H12	0.6159	0.7774	0.8485	0.064*
C13	0.5053 (7)	0.6921 (6)	0.89786 (16)	0.0519 (12)
H13	0.5229	0.7886	0.9152	0.062*
C14	0.4228 (6)	0.5550 (6)	0.91247 (13)	0.0428 (10)
C15	0.3547 (6)	0.5556 (6)	0.95388 (13)	0.0452 (11)
C16	0.2701 (6)	0.4100 (7)	0.96631 (13)	0.0471 (11)
C17	0.2216 (7)	0.5495 (8)	1.02874 (15)	0.0628 (15)
C18	0.3077 (7)	0.6920 (7)	1.01627 (15)	0.0590 (14)
C19	0.3243 (8)	0.8376 (8)	1.04357 (17)	0.0727 (18)
H19	0.3806	0.9318	1.0354	0.087*
C20	0.2579 (9)	0.8397 (11)	1.0818 (2)	0.085 (2)
H20	0.2681	0.9356	1.0997	0.102*
C21	0.1750 (9)	0.6984 (12)	1.09397 (18)	0.090 (3)
H21	0.1315	0.7017	1.1203	0.108*
C22	0.1544 (8)	0.5541 (10)	1.06890 (16)	0.0733 (18)
H22	0.0980	0.4615	1.0779	0.088*
N1	0.4560 (4)	0.4050 (4)	0.84584 (11)	0.0394 (8)
N2	0.2953 (5)	0.1355 (5)	0.86886 (12)	0.0422 (8)
N3	0.2040 (5)	0.4069 (6)	1.00327 (12)	0.0573 (11)
N4	0.3752 (5)	0.6932 (5)	0.97869 (12)	0.0534 (11)
O1	0.2278 (4)	0.3294 (4)	0.77472 (10)	0.0508 (8)
O2	0.1612 (4)	0.1528 (4)	0.71977 (11)	0.0553 (9)
O1W	0.3003 (4)	−0.0376 (4)	0.78083 (10)	0.0480 (8)
O3	0.3794 (4)	0.5638 (4)	0.67832 (9)	0.0464 (8)
O2W	−0.0779 (8)	0.0431 (9)	0.65845 (14)	0.113 (2)
H22W	0.006 (7)	0.077 (13)	0.677 (2)	0.170*
H21W	−0.139 (9)	−0.017 (12)	0.676 (2)	0.170*
O4	0.4358 (4)	0.7225 (4)	0.73540 (10)	0.0468 (8)
Co1	0.39350 (7)	0.18197 (7)	0.809548 (17)	0.0385 (2)
H11W	0.230 (5)	0.002 (6)	0.7585 (13)	0.058*
H12W	0.349 (6)	−0.125 (5)	0.7674 (15)	0.058*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.034 (2)	0.048 (2)	0.048 (2)	−0.0015 (19)	0.0039 (18)	−0.002 (2)
C2	0.032 (2)	0.059 (3)	0.051 (2)	−0.001 (2)	0.0002 (19)	−0.002 (2)
C3	0.046 (3)	0.045 (2)	0.051 (2)	0.009 (2)	0.011 (2)	0.006 (2)
C4	0.041 (2)	0.0334 (19)	0.041 (2)	0.0057 (18)	0.0063 (18)	0.0067 (17)
C5	0.046 (3)	0.045 (2)	0.054 (3)	0.000 (2)	0.001 (2)	0.004 (2)
C6	0.062 (4)	0.055 (3)	0.061 (3)	−0.007 (3)	0.013 (3)	0.015 (2)
C7	0.061 (4)	0.068 (3)	0.047 (2)	−0.003 (3)	0.014 (2)	0.014 (2)
C8	0.045 (3)	0.054 (3)	0.041 (2)	0.010 (2)	0.0051 (19)	0.010 (2)
C9	0.041 (2)	0.040 (2)	0.036 (2)	0.0066 (18)	0.0037 (17)	0.0032 (18)
C10	0.044 (3)	0.037 (2)	0.0330 (19)	0.0057 (18)	−0.0005 (17)	0.0003 (17)
C11	0.062 (3)	0.043 (2)	0.039 (2)	0.000 (2)	0.015 (2)	0.0013 (19)
C12	0.073 (4)	0.039 (2)	0.048 (3)	−0.008 (2)	0.013 (2)	0.001 (2)
C13	0.070 (4)	0.038 (2)	0.047 (2)	−0.002 (2)	0.001 (2)	−0.0068 (19)
C14	0.044 (3)	0.045 (2)	0.038 (2)	0.008 (2)	0.0016 (18)	0.0001 (19)
C15	0.049 (3)	0.052 (3)	0.0333 (19)	0.014 (2)	0.0003 (18)	−0.0022 (19)
C16	0.044 (3)	0.066 (3)	0.0307 (19)	0.012 (2)	0.0022 (18)	0.001 (2)
C17	0.060 (4)	0.093 (4)	0.035 (2)	0.030 (3)	0.001 (2)	−0.002 (3)
C18	0.062 (3)	0.077 (4)	0.036 (2)	0.023 (3)	−0.005 (2)	−0.008 (2)
C19	0.079 (5)	0.088 (4)	0.047 (3)	0.024 (3)	−0.010 (3)	−0.026 (3)
C20	0.092 (5)	0.114 (6)	0.047 (3)	0.037 (5)	0.000 (3)	−0.025 (3)
C21	0.086 (5)	0.147 (7)	0.037 (3)	0.044 (5)	0.009 (3)	−0.018 (4)
C22	0.066 (4)	0.112 (5)	0.043 (3)	0.018 (4)	0.011 (2)	−0.003 (3)
N1	0.040 (2)	0.0422 (19)	0.0360 (17)	0.0015 (16)	0.0046 (15)	0.0025 (15)
N2	0.042 (2)	0.0414 (18)	0.0436 (19)	0.0028 (16)	0.0071 (16)	0.0005 (16)
N3	0.055 (3)	0.080 (3)	0.0379 (19)	0.010 (2)	0.0106 (18)	0.003 (2)
N4	0.063 (3)	0.058 (2)	0.0384 (19)	0.015 (2)	−0.0003 (18)	−0.0111 (18)
O1	0.057 (2)	0.0472 (18)	0.0468 (17)	0.0088 (16)	−0.0031 (15)	−0.0103 (14)
O2	0.056 (2)	0.0508 (19)	0.0579 (19)	−0.0029 (16)	−0.0010 (16)	−0.0129 (16)
O1W	0.051 (2)	0.0415 (17)	0.0531 (18)	−0.0037 (15)	0.0120 (15)	−0.0127 (15)
O3	0.049 (2)	0.0514 (17)	0.0399 (15)	−0.0001 (15)	0.0092 (14)	−0.0075 (14)
O2W	0.095 (4)	0.177 (6)	0.065 (3)	−0.063 (4)	−0.004 (3)	−0.010 (3)
O4	0.052 (2)	0.0444 (16)	0.0451 (16)	−0.0013 (15)	0.0114 (15)	−0.0088 (14)
Co1	0.0426 (4)	0.0365 (3)	0.0369 (3)	−0.0002 (2)	0.0068 (2)	−0.0037 (2)

Geometric parameters (Å, º) top

C1—O2	1.250 (5)	C12—H12	0.9300
C1—O1	1.267 (5)	C13—C14	1.386 (7)
C1—C2	1.507 (6)	C13—H13	0.9300
C2—C3	1.512 (7)	C14—C15	1.460 (6)
C2—H2A	0.9700	C15—N4	1.323 (6)
C2—H2B	0.9700	C15—C16	1.425 (7)
C3—C4	1.489 (7)	C16—N3	1.327 (6)
C3—H3A	0.9700	C17—N3	1.364 (7)
C3—H3B	0.9700	C17—C18	1.413 (9)
C4—O3	1.258 (5)	C17—C22	1.421 (7)
C4—O4	1.277 (6)	C18—N4	1.350 (7)
C4—Co1ⁱ	2.518 (5)	C18—C19	1.415 (7)
C5—N2	1.334 (6)	C19—C20	1.365 (9)
C5—C6	1.375 (7)	C19—H19	0.9300
C5—H5	0.9300	C20—C21	1.388 (11)
C6—C7	1.397 (8)	C20—H20	0.9300
C6—H6	0.9300	C21—C22	1.370 (10)
C7—C8	1.382 (7)	C21—H21	0.9300
C7—H7	0.9300	C22—H22	0.9300
C8—C9	1.402 (6)	Co1—N1	2.115 (4)
C8—C16	1.458 (7)	Co1—N2	2.126 (4)
C9—N2	1.348 (6)	Co1—O1	2.067 (3)
C9—C10	1.453 (6)	Co1—O1W	2.061 (3)
C10—N1	1.348 (5)	Co1—O3ⁱⁱ	2.177 (3)
C10—C14	1.400 (6)	Co1—O4ⁱⁱ	2.147 (3)
C11—N1	1.332 (6)	O1W—H11W	0.93 (4)
C11—C12	1.392 (6)	O1W—H12W	0.92 (4)
C11—H11	0.9300	O2W—H22W	0.92 (7)
C12—C13	1.355 (7)	O2W—H21W	0.92 (7)

O2—C1—O1	124.2 (4)	C16—C15—C14	119.7 (4)
O2—C1—C2	118.6 (4)	N3—C16—C15	121.5 (4)
O1—C1—C2	117.2 (4)	N3—C16—C8	118.1 (5)
C1—C2—C3	114.7 (4)	C15—C16—C8	120.4 (4)
C1—C2—H2A	108.6	N3—C17—C18	121.1 (5)
C3—C2—H2A	108.6	N3—C17—C22	119.6 (6)
C1—C2—H2B	108.6	C18—C17—C22	119.3 (6)
C3—C2—H2B	108.6	N4—C18—C17	121.5 (5)
H2A—C2—H2B	107.6	N4—C18—C19	118.7 (6)
C4—C3—C2	113.3 (4)	C17—C18—C19	119.7 (5)
C4—C3—H3A	108.9	C20—C19—C18	120.0 (7)
C2—C3—H3A	108.9	C20—C19—H19	120.0
C4—C3—H3B	108.9	C18—C19—H19	120.0
C2—C3—H3B	108.9	C19—C20—C21	119.8 (6)
H3A—C3—H3B	107.7	C19—C20—H20	120.1
O3—C4—O4	118.3 (4)	C21—C20—H20	120.1
O3—C4—C3	120.6 (4)	C22—C21—C20	122.9 (6)
O4—C4—C3	121.1 (4)	C22—C21—H21	118.5
O3—C4—Co1ⁱ	59.9 (2)	C20—C21—H21	118.5
O4—C4—Co1ⁱ	58.5 (2)	C21—C22—C17	118.3 (7)
C3—C4—Co1ⁱ	175.2 (3)	C21—C22—H22	120.9
N2—C5—C6	122.6 (5)	C17—C22—H22	120.9
N2—C5—H5	118.7	C11—N1—C10	118.0 (4)
C6—C5—H5	118.7	C11—N1—Co1	126.9 (3)
C5—C6—C7	119.1 (5)	C10—N1—Co1	114.8 (3)
C5—C6—H6	120.5	C5—N2—C9	118.5 (4)
C7—C6—H6	120.5	C5—N2—Co1	127.0 (3)
C8—C7—C6	119.4 (4)	C9—N2—Co1	114.5 (3)
C8—C7—H7	120.3	C16—N3—C17	116.7 (5)
C6—C7—H7	120.3	C15—N4—C18	116.7 (5)
C7—C8—C9	117.6 (5)	C1—O1—Co1	125.7 (3)
C7—C8—C16	123.3 (4)	Co1—O1W—H11W	104 (3)
C9—C8—C16	119.1 (4)	Co1—O1W—H12W	129 (4)
N2—C9—C8	122.8 (4)	H11W—O1W—H12W	102 (4)
N2—C9—C10	116.5 (4)	C4—O3—Co1ⁱ	90.2 (3)
C8—C9—C10	120.7 (4)	H22W—O2W—H21W	104 (3)
N1—C10—C14	122.8 (4)	C4—O4—Co1ⁱ	91.0 (3)
N1—C10—C9	116.5 (4)	O1W—Co1—O1	90.61 (14)
C14—C10—C9	120.8 (4)	O1W—Co1—N1	169.90 (14)
N1—C11—C12	122.4 (4)	O1—Co1—N1	87.24 (13)
N1—C11—H11	118.8	O1W—Co1—N2	93.36 (14)
C12—C11—H11	118.8	O1—Co1—N2	103.34 (15)
C13—C12—C11	119.2 (5)	N1—Co1—N2	77.57 (14)
C13—C12—H12	120.4	O1W—Co1—O4ⁱⁱ	96.28 (13)
C11—C12—H12	120.4	O1—Co1—O4ⁱⁱ	93.93 (14)
C12—C13—C14	120.2 (4)	N1—Co1—O4ⁱⁱ	93.71 (13)
C12—C13—H13	119.9	N2—Co1—O4ⁱⁱ	160.12 (15)
C14—C13—H13	119.9	O1W—Co1—O3ⁱⁱ	92.05 (14)
C13—C14—C10	117.4 (4)	O1—Co1—O3ⁱⁱ	154.36 (14)
C13—C14—C15	123.2 (4)	N1—Co1—O3ⁱⁱ	94.16 (14)
C10—C14—C15	119.4 (4)	N2—Co1—O3ⁱⁱ	101.96 (13)
N4—C15—C16	122.4 (4)	O4ⁱⁱ—Co1—O3ⁱⁱ	60.43 (12)
N4—C15—C14	118.0 (5)

C1—C2—C3—C4	67.6 (5)

Symmetry codes: (i) −x+1, y+1/2, −z+3/2; (ii) −x+1, y−1/2, −z+3/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H11W···O2	0.93 (4)	1.75 (3)	2.612 (5)	154 (5)
O1W—H12W···O4ⁱⁱⁱ	0.92 (4)	1.76 (2)	2.678 (4)	172 (5)
O2W—H21W···O1^iv	0.92 (7)	2.14 (8)	3.041 (6)	165 (9)
O2W—H22W···O2	0.92 (7)	1.90 (6)	2.815 (6)	173 (10)

Symmetry codes: (iii) x, y−1, z; (iv) −x, y−1/2, −z+3/2.

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.

E-mail address*
Repeat e-mail address* (for error checking)

Format*	PDF (US $40)
	HTML (US $40)
	PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number (non-UK EC countries only)
Country*

Terms and conditions of use
Contact us

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page