Poly[[{μ2-5-[(di­methyl­amino)(thioxo)meth­oxy]benzene-1,3-di­carboxyl­ato-κ4O1,O1′:O3,O3′}(μ2-4,4′-di­pyridyl­amine-κ2N4:N4′)cobalt(II)] di­methyl­formamide hemisolvate monohydrate]

Qin, H.-Y.; Zhang, B.-G.; Sun, Q.-Z.

doi:10.1107/S2414314624004899

Poly[[{μ₂-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ⁴O¹,O^1′:O³,O^3′}(μ_2-4,4′-dipyridylamine-κ²N⁴:N^4′)cobalt(II)] dimethylformamide hemisolvate monohydrate]

In the crystal structure of the title compound, {[Co(C₁₁H₉NSO₅)(C₁₀H₉N₃)]0.5C₃H₇NO·H₂O}_n or {[Co(dmtb)(dpa)]·0.5DMF·H₂O}_n (dmtb^2– = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4′-dipyridylamine), an assembly of periodic [Co(C₁₁H₉NSO₅)(C₁₀H₉N₃)]_n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO₄N₂] octahedra, which are connected through the μ₂-coordination modes of both dmtb^2– and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions.

Keywords: crystal structure; coordination polymer; cobalt; 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate; 4,4′-dipyridylamine; hydrogen bonding.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314624004899/wm4212sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2414314624004899/wm4212Isup3.hkl Contains datablock I

CCDC reference: 2247034

checkCIF report

Key indicators

Structure: I

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
Disorder in solvent or counterion
R factor = 0.053
wR factor = 0.150
Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
              Calc: C22.50 H23.50 Co N4.50 O6.50 S
              Rep.: C22.5 H23.5 Co N4.5 O6.5 S
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check
              Calc: 2(C21 H18 Co N4 O5 S), C3 H7 N O, 2(H O0.50), 2(H O0.50)
              Rep.: C21 H18 Co1 N4 O5 S1, 0.5(C3 H7 N O), 0.5(H2 O
                    ), 0.5(H2 O)
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of         O2 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        O6      0.181 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        O8      0.109 Check
PLAT788_ALERT_4_C Change Co1       into Co        in MoietyFormula     Please Do
PLAT788_ALERT_4_C Change S1        into S         in MoietyFormula     Please Do
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         29 Report
                1  0  1, -11  1  1,   0  2  1,   1  3  1,   5  8  1,   0  2  2,
                9  3  2,  11  0  3,  -1  3  3,   8  4  3,  10  0  4,  10  1  4,
                0  1  5,   7  3  5,  10  0  6,   9  1  6,   9  0  7,   9  1  7,
               10  1  7,   2 12  7,   2 13  7,   8  1  9,   3  4  9,   2  3 10,
                6  4 10,   2  9 10,   0  0 12,   4  6 12,  -2  8 12,

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          8 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          5 Report
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          5 Report
              H3    H7D   H7E   H8A   H8B
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...      0.500 Check
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          8 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          3 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co1      --O2       .        7.1 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co1      --O4_c     .        5.7 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co1      --O5_c     .        5.4 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of O6         Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of N5         Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C22        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C23        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C24        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H22        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H23A       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H23B       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H23C       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H24A       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H24B       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H24C       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O7         Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H7D        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H7E        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O8         Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H8A        Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H8B        Constrained at        0.5 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note
PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H17      ..H24A     .       1.95 Ang.
                                                   -1+x,y,z  =      1_455 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  S1       ..C22      .       3.21 Ang.
                                                -1+x,y,-1+z  =      1_454 Check
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N3       ..O6       .        164 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for N3       ..O8       .        170 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C13      ..O2       .        135 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for O7       ..O2       .        173 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for O8       ..O7       .        146 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for O8       ..O5       .        163 Degree
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      10.10 Deg.
              O8   -C22  -O6      1_555   1_555   1_555 ......     #  124 Check
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         12 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (II)      .       1.81 Info
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          2 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         64 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note
                1  1  0,  -1  0  1,   0  1  1,
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          1 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          7 Note
                0  1  5,   0  2  1,   0  2  2,   1  0  1,   1  3  1,  10  0  4,
               11  0  3,
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        4.5 Low
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........       3.18 Note
              Predicted wR2: Based on SigI   2  4.70 or SHELX Weight 15.03       
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  52 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  36 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

Computing details top

Poly[[{µ₂-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ⁴O¹,O^1':O³,O^3'}(µ_2-4,4'-dipyridylamine-κ²N⁴:N^4')cobalt(II)] dimethylformamide hemisolvate monohydrate] top

Crystal data top

[Co(C₁₁H₉NO₅S)(C₁₀H₉N₃)]·0.5C₃H₇NO·H₂O	F(000) = 1140
M_r = 551.95	D_x = 1.521 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.2451 (14) Å	Cell parameters from 4852 reflections
b = 14.4734 (17) Å	θ = 2.9–26.3°
c = 15.232 (2) Å	µ = 0.85 mm⁻¹
β = 103.485 (4)°	T = 298 K
V = 2410.7 (5) Å³	Prism, purple
Z = 4	0.32 × 0.20 × 0.18 mm

Data collection top

Bruker APEXII CCD diffractometer	3216 reflections with I > 2σ(I)
φ and ω scans	R_int = 0.069
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θ_max = 26.0°, θ_min = 2.5°
T_min = 0.643, T_max = 0.745	h = −13→13
21131 measured reflections	k = −17→17
4711 independent reflections	l = −18→18

Refinement top

Refinement on F²	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F² > 2σ(F²)] = 0.053	H-atom parameters constrained
wR(F²) = 0.150	w = 1/[σ²(F_o²) + (0.0742P)² + 2.1129P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.001
4711 reflections	Δρ_max = 0.76 e Å⁻³
355 parameters	Δρ_min = −0.42 e Å⁻³
64 restraints

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.73927 (5)	0.60696 (3)	0.44875 (3)	0.03359 (18)
S1	0.21293 (14)	0.44589 (10)	0.06254 (10)	0.0733 (4)
O1	0.5793 (2)	0.53436 (19)	0.38364 (19)	0.0461 (7)
O2	0.7529 (3)	0.4927 (2)	0.3548 (2)	0.0535 (8)
O3	0.2652 (2)	0.32239 (19)	0.19296 (19)	0.0456 (7)
O4	0.5950 (3)	0.18067 (18)	0.05399 (18)	0.0460 (7)
O5	0.7602 (3)	0.2134 (2)	0.15532 (19)	0.0510 (8)
N1	0.0682 (3)	0.3554 (2)	0.1501 (2)	0.0469 (9)
N2	0.8119 (3)	0.5239 (2)	0.5610 (2)	0.0372 (7)
N3	0.9644 (3)	0.3791 (2)	0.8000 (2)	0.0412 (8)
H3	1.042657	0.385181	0.814726	0.049*
N4	0.8350 (3)	0.2025 (2)	0.9750 (2)	0.0393 (8)
C1	0.6393 (4)	0.4844 (2)	0.3406 (2)	0.0349 (8)
C2	0.5745 (3)	0.4151 (2)	0.2733 (2)	0.0327 (8)
C3	0.4479 (4)	0.4062 (2)	0.2574 (3)	0.0366 (9)
H3A	0.403355	0.444495	0.286860	0.044*
C4	0.3893 (3)	0.3402 (3)	0.1975 (3)	0.0372 (9)
C5	0.1790 (4)	0.3741 (3)	0.1362 (3)	0.0440 (10)
C6	−0.0385 (4)	0.4035 (3)	0.0981 (3)	0.0567 (12)
H6A	−0.061594	0.451505	0.134299	0.085*
H6B	−0.104911	0.360578	0.080358	0.085*
H6C	−0.019640	0.430104	0.045232	0.085*
C7	0.0470 (4)	0.2900 (4)	0.2157 (4)	0.0664 (14)
H7A	0.071609	0.229571	0.200946	0.100*
H7B	−0.038419	0.289331	0.215602	0.100*
H7C	0.093632	0.307415	0.274533	0.100*
C8	0.4527 (4)	0.2843 (3)	0.1506 (3)	0.0376 (9)
H8	0.411067	0.242145	0.108353	0.045*
C9	0.5783 (3)	0.2916 (2)	0.1671 (2)	0.0331 (8)
C10	0.6488 (4)	0.2256 (2)	0.1232 (2)	0.0359 (9)
C11	0.6394 (3)	0.3569 (2)	0.2289 (2)	0.0328 (8)
H11	0.724132	0.361467	0.240303	0.039*
C12	0.9316 (4)	0.5240 (3)	0.6018 (3)	0.0432 (10)
H12	0.983755	0.557585	0.574663	0.052*
C13	0.9820 (4)	0.4786 (3)	0.6798 (3)	0.0419 (9)
H13	1.065719	0.482183	0.704535	0.050*
C14	0.9069 (4)	0.4261 (2)	0.7228 (2)	0.0359 (9)
C15	0.9165 (4)	0.3234 (2)	0.8576 (2)	0.0374 (9)
C16	0.7984 (4)	0.3275 (3)	0.8688 (2)	0.0418 (9)
H16	0.743752	0.371028	0.837599	0.050*
C17	0.7625 (4)	0.2660 (3)	0.9269 (2)	0.0418 (9)
H17	0.682131	0.269181	0.932704	0.050*
C18	0.9509 (4)	0.2020 (3)	0.9670 (3)	0.0459 (10)
H18	1.004311	0.159659	1.001410	0.055*
C19	0.9959 (4)	0.2596 (3)	0.9116 (3)	0.0441 (10)
H19	1.077847	0.256815	0.909575	0.053*
C20	0.7837 (4)	0.4238 (3)	0.6808 (3)	0.0439 (10)
H20	0.729663	0.389357	0.705490	0.053*
C21	0.7419 (4)	0.4728 (3)	0.6025 (3)	0.0414 (9)
H21	0.658501	0.470415	0.576267	0.050*
O6	1.2102 (17)	0.3656 (14)	0.8304 (14)	0.116 (6)	0.5
O7	0.3470 (7)	0.2021 (5)	−0.0692 (5)	0.090 (3)	0.5
H7D	0.414831	0.198915	−0.032112	0.135*	0.5
H7E	0.317801	0.146795	−0.086502	0.135*	0.5
C23	1.4935 (17)	0.4546 (13)	0.9452 (13)	0.199 (8)	0.5
H23A	1.466619	0.517120	0.949026	0.298*	0.5
H23B	1.561309	0.453770	0.916886	0.298*	0.5
H23C	1.518269	0.428940	1.004746	0.298*	0.5
N5	1.4060 (15)	0.4024 (12)	0.8994 (13)	0.189 (6)	0.5
C22	1.2767 (15)	0.4296 (13)	0.8683 (16)	0.166 (6)	0.5
H22	1.247808	0.488525	0.876167	0.199*	0.5
C24	1.424 (2)	0.3087 (13)	0.8792 (19)	0.237 (9)	0.5
H24A	1.509290	0.297487	0.884281	0.356*	0.5
H24B	1.379160	0.295245	0.818744	0.356*	0.5
H24C	1.394999	0.269661	0.920830	0.356*	0.5
O8	1.2362 (15)	0.3812 (15)	0.8331 (9)	0.109 (6)	0.5
H8A	1.283550	0.349024	0.876365	0.164*	0.5
H8B	1.255520	0.363564	0.785015	0.164*	0.5

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0496 (3)	0.0268 (3)	0.0268 (3)	−0.0025 (2)	0.0137 (2)	−0.0018 (2)
S1	0.0705 (9)	0.0671 (9)	0.0750 (9)	0.0037 (7)	0.0023 (7)	0.0295 (7)
O1	0.0447 (16)	0.0435 (16)	0.0524 (17)	−0.0023 (13)	0.0158 (14)	−0.0207 (13)
O2	0.0431 (18)	0.071 (2)	0.0508 (18)	−0.0167 (15)	0.0189 (14)	−0.0265 (15)
O3	0.0296 (15)	0.0517 (16)	0.0523 (17)	0.0015 (12)	0.0033 (13)	0.0137 (13)
O4	0.0552 (18)	0.0390 (15)	0.0452 (16)	−0.0038 (13)	0.0146 (14)	−0.0154 (13)
O5	0.0505 (19)	0.0645 (19)	0.0398 (16)	0.0128 (15)	0.0140 (14)	−0.0109 (14)
N1	0.035 (2)	0.049 (2)	0.049 (2)	0.0063 (16)	−0.0050 (16)	−0.0034 (17)
N2	0.053 (2)	0.0305 (16)	0.0321 (16)	−0.0019 (15)	0.0178 (15)	0.0024 (13)
N3	0.055 (2)	0.0375 (18)	0.0328 (17)	−0.0046 (15)	0.0133 (15)	0.0085 (14)
N4	0.062 (2)	0.0301 (16)	0.0278 (16)	−0.0028 (15)	0.0155 (15)	0.0016 (13)
C1	0.044 (2)	0.0323 (19)	0.0303 (19)	−0.0057 (17)	0.0131 (17)	−0.0028 (15)
C2	0.035 (2)	0.0322 (19)	0.0317 (19)	−0.0007 (15)	0.0100 (16)	−0.0002 (15)
C3	0.040 (2)	0.033 (2)	0.039 (2)	0.0070 (16)	0.0119 (17)	−0.0028 (16)
C4	0.034 (2)	0.039 (2)	0.037 (2)	0.0013 (17)	0.0052 (17)	0.0078 (17)
C5	0.046 (3)	0.037 (2)	0.040 (2)	0.0086 (18)	−0.0076 (19)	−0.0092 (17)
C6	0.043 (3)	0.057 (3)	0.059 (3)	0.015 (2)	−0.010 (2)	−0.011 (2)
C7	0.045 (3)	0.078 (3)	0.076 (3)	0.000 (2)	0.013 (2)	0.015 (3)
C8	0.042 (2)	0.034 (2)	0.034 (2)	−0.0048 (17)	0.0021 (17)	−0.0014 (16)
C9	0.039 (2)	0.0337 (19)	0.0284 (18)	−0.0011 (16)	0.0120 (16)	−0.0033 (15)
C10	0.046 (2)	0.0316 (19)	0.033 (2)	−0.0005 (17)	0.0148 (18)	0.0021 (16)
C11	0.032 (2)	0.0368 (19)	0.0307 (19)	−0.0009 (16)	0.0091 (15)	−0.0024 (16)
C12	0.052 (3)	0.042 (2)	0.043 (2)	−0.0035 (19)	0.025 (2)	0.0106 (18)
C13	0.046 (2)	0.043 (2)	0.042 (2)	−0.0049 (18)	0.0210 (19)	0.0059 (18)
C14	0.053 (2)	0.0265 (18)	0.0313 (19)	0.0003 (17)	0.0167 (18)	−0.0002 (15)
C15	0.058 (3)	0.0304 (19)	0.0250 (18)	−0.0051 (18)	0.0122 (17)	−0.0012 (15)
C16	0.059 (3)	0.036 (2)	0.031 (2)	−0.0003 (19)	0.0096 (18)	0.0046 (16)
C17	0.051 (3)	0.040 (2)	0.034 (2)	−0.0045 (19)	0.0088 (18)	0.0073 (17)
C18	0.066 (3)	0.034 (2)	0.040 (2)	0.015 (2)	0.018 (2)	0.0077 (17)
C19	0.057 (3)	0.041 (2)	0.040 (2)	0.007 (2)	0.022 (2)	0.0036 (18)
C20	0.058 (3)	0.041 (2)	0.036 (2)	−0.014 (2)	0.0167 (19)	0.0061 (17)
C21	0.049 (2)	0.039 (2)	0.036 (2)	−0.0113 (18)	0.0098 (18)	0.0028 (17)
O6	0.134 (10)	0.108 (8)	0.110 (9)	0.001 (7)	0.031 (7)	−0.003 (6)
O7	0.085 (6)	0.075 (5)	0.084 (5)	0.023 (4)	−0.034 (4)	−0.032 (4)
C23	0.166 (13)	0.206 (13)	0.211 (14)	−0.064 (11)	0.018 (11)	0.087 (11)
N5	0.190 (8)	0.193 (8)	0.179 (8)	0.003 (7)	0.031 (7)	0.030 (7)
C22	0.168 (9)	0.169 (8)	0.161 (8)	0.002 (7)	0.040 (7)	0.020 (7)
C24	0.233 (14)	0.249 (15)	0.219 (14)	0.067 (13)	0.034 (12)	−0.036 (13)
O8	0.100 (9)	0.192 (16)	0.034 (5)	−0.055 (9)	0.013 (5)	0.020 (7)

Geometric parameters (Å, º) top

Co1—O1	2.119 (3)	C8—C9	1.380 (5)
Co1—O2	2.216 (3)	C9—C10	1.496 (5)
Co1—O4ⁱ	2.156 (3)	C9—C11	1.395 (5)
Co1—O5ⁱ	2.211 (3)	C11—H11	0.9300
Co1—N2	2.094 (3)	C12—H12	0.9300
Co1—N4ⁱⁱ	2.100 (3)	C12—C13	1.361 (5)
Co1—C1	2.502 (4)	C13—H13	0.9300
S1—C5	1.638 (5)	C13—C14	1.406 (5)
O1—C1	1.271 (4)	C14—C20	1.385 (6)
O2—C1	1.251 (5)	C15—C16	1.378 (6)
O3—C4	1.404 (4)	C15—C19	1.409 (5)
O3—C5	1.363 (4)	C16—H16	0.9300
O4—C10	1.266 (4)	C16—C17	1.380 (5)
O5—C10	1.247 (5)	C17—H17	0.9300
N1—C5	1.339 (6)	C18—H18	0.9300
N1—C6	1.451 (5)	C18—C19	1.364 (6)
N1—C7	1.437 (6)	C19—H19	0.9300
N2—C12	1.345 (5)	C20—H20	0.9300
N2—C21	1.341 (5)	C20—C21	1.373 (5)
N3—H3	0.8600	C21—H21	0.9300
N3—C14	1.382 (5)	O6—C22	1.245 (17)
N3—C15	1.390 (5)	O7—H7D	0.8380
N4—C17	1.330 (5)	O7—H7E	0.8812
N4—C18	1.337 (5)	C23—H23A	0.9598
C1—C2	1.496 (5)	C23—H23B	0.9600
C2—C3	1.393 (5)	C23—H23C	0.9595
C2—C11	1.390 (5)	C23—N5	1.306 (14)
C3—H3A	0.9300	N5—C22	1.474 (15)
C3—C4	1.379 (5)	N5—C24	1.416 (15)
C4—C8	1.381 (5)	C22—H22	0.9300
C6—H6A	0.9600	C22—O8	0.93 (3)
C6—H6B	0.9600	C24—H24A	0.9600
C6—H6C	0.9600	C24—H24B	0.9600
C7—H7A	0.9600	C24—H24C	0.9600
C7—H7B	0.9600	O8—H8A	0.8784
C7—H7C	0.9600	O8—H8B	0.8500
C8—H8	0.9300

O1—Co1—O2	60.43 (10)	C4—C8—H8	120.3
O1—Co1—O4ⁱ	151.57 (11)	C9—C8—C4	119.4 (3)
O1—Co1—O5ⁱ	98.85 (11)	C9—C8—H8	120.3
O1—Co1—C1	30.50 (11)	C8—C9—C10	119.8 (3)
O2—Co1—C1	29.96 (11)	C8—C9—C11	119.8 (3)
O4ⁱ—Co1—O2	99.60 (11)	C11—C9—C10	120.3 (3)
O4ⁱ—Co1—O5ⁱ	59.65 (10)	O4—C10—C9	120.0 (4)
O4ⁱ—Co1—C1	126.57 (12)	O5—C10—O4	119.7 (4)
O5ⁱ—Co1—O2	92.57 (12)	O5—C10—C9	120.3 (3)
O5ⁱ—Co1—C1	95.62 (11)	C2—C11—C9	120.4 (3)
N2—Co1—O1	102.95 (12)	C2—C11—H11	119.8
N2—Co1—O2	91.51 (12)	C9—C11—H11	119.8
N2—Co1—O4ⁱ	97.23 (12)	N2—C12—H12	117.6
N2—Co1—O5ⁱ	156.87 (12)	N2—C12—C13	124.9 (4)
N2—Co1—N4ⁱⁱ	93.24 (12)	C13—C12—H12	117.6
N2—Co1—C1	99.22 (12)	C12—C13—H13	120.2
N4ⁱⁱ—Co1—O1	100.46 (12)	C12—C13—C14	119.6 (4)
N4ⁱⁱ—Co1—O2	160.89 (13)	C14—C13—H13	120.2
N4ⁱⁱ—Co1—O4ⁱ	98.15 (12)	N3—C14—C13	116.7 (4)
N4ⁱⁱ—Co1—O5ⁱ	90.30 (11)	N3—C14—C20	126.9 (4)
N4ⁱⁱ—Co1—C1	130.93 (14)	C20—C14—C13	116.3 (4)
C1—O1—Co1	91.7 (2)	N3—C15—C19	117.5 (4)
C1—O2—Co1	87.8 (2)	C16—C15—N3	125.5 (4)
C5—O3—C4	118.8 (3)	C16—C15—C19	117.0 (3)
C10—O4—Co1ⁱⁱⁱ	91.3 (2)	C15—C16—H16	120.5
C10—O5—Co1ⁱⁱⁱ	89.3 (2)	C15—C16—C17	119.1 (4)
C5—N1—C6	119.9 (4)	C17—C16—H16	120.5
C5—N1—C7	123.6 (3)	N4—C17—C16	124.5 (4)
C7—N1—C6	116.4 (4)	N4—C17—H17	117.8
C12—N2—Co1	122.3 (2)	C16—C17—H17	117.8
C21—N2—Co1	122.8 (3)	N4—C18—H18	117.9
C21—N2—C12	114.6 (3)	N4—C18—C19	124.3 (4)
C14—N3—H3	114.8	C19—C18—H18	117.9
C14—N3—C15	130.5 (4)	C15—C19—H19	120.5
C15—N3—H3	114.8	C18—C19—C15	119.0 (4)
C17—N4—Co1^iv	119.2 (3)	C18—C19—H19	120.5
C17—N4—C18	116.0 (3)	C14—C20—H20	120.3
C18—N4—Co1^iv	124.7 (3)	C21—C20—C14	119.5 (4)
O1—C1—Co1	57.84 (18)	C21—C20—H20	120.3
O1—C1—C2	120.2 (3)	N2—C21—C20	125.1 (4)
O2—C1—Co1	62.2 (2)	N2—C21—H21	117.5
O2—C1—O1	120.0 (3)	C20—C21—H21	117.5
O2—C1—C2	119.8 (3)	H7D—O7—H7E	111.7
C2—C1—Co1	176.8 (3)	H23A—C23—H23B	109.5
C3—C2—C1	119.7 (3)	H23A—C23—H23C	109.5
C11—C2—C1	120.9 (3)	H23B—C23—H23C	109.5
C11—C2—C3	119.4 (3)	N5—C23—H23A	111.7
C2—C3—H3A	120.3	N5—C23—H23B	109.3
C4—C3—C2	119.4 (3)	N5—C23—H23C	107.3
C4—C3—H3A	120.3	C23—N5—C22	125.5 (15)
C3—C4—O3	118.4 (3)	C23—N5—C24	122.9 (15)
C3—C4—C8	121.6 (4)	C24—N5—C22	111.4 (13)
C8—C4—O3	119.6 (3)	O6—C22—N5	113.0 (15)
O3—C5—S1	122.5 (3)	O6—C22—H22	123.5
N1—C5—S1	127.6 (3)	N5—C22—H22	123.5
N1—C5—O3	109.9 (4)	O8—C22—O6	10.1 (19)
N1—C6—H6A	109.5	O8—C22—N5	107 (2)
N1—C6—H6B	109.5	O8—C22—H22	128.6
N1—C6—H6C	109.5	N5—C24—H24A	109.5
H6A—C6—H6B	109.5	N5—C24—H24B	109.5
H6A—C6—H6C	109.5	N5—C24—H24C	109.5
H6B—C6—H6C	109.5	H24A—C24—H24B	109.5
N1—C7—H7A	109.5	H24A—C24—H24C	109.5
N1—C7—H7B	109.5	H24B—C24—H24C	109.5
N1—C7—H7C	109.5	C22—O8—H8A	80.7
H7A—C7—H7B	109.5	C22—O8—H8B	122.1
H7A—C7—H7C	109.5	H8A—O8—H8B	104.8
H7B—C7—H7C	109.5

Co1—O1—C1—O2	3.4 (4)	C5—O3—C4—C3	87.8 (4)
Co1—O1—C1—C2	−177.0 (3)	C5—O3—C4—C8	−100.0 (4)
Co1—O2—C1—O1	−3.2 (4)	C6—N1—C5—S1	−1.8 (6)
Co1—O2—C1—C2	177.2 (3)	C6—N1—C5—O3	179.0 (3)
Co1ⁱⁱⁱ—O4—C10—O5	2.2 (4)	C7—N1—C5—S1	179.1 (4)
Co1ⁱⁱⁱ—O4—C10—C9	−176.6 (3)	C7—N1—C5—O3	−0.1 (6)
Co1ⁱⁱⁱ—O5—C10—O4	−2.1 (4)	C8—C9—C10—O4	19.2 (5)
Co1ⁱⁱⁱ—O5—C10—C9	176.7 (3)	C8—C9—C10—O5	−159.6 (4)
Co1—N2—C12—C13	173.3 (3)	C8—C9—C11—C2	−0.5 (5)
Co1—N2—C21—C20	−173.9 (3)	C10—C9—C11—C2	−176.6 (3)
Co1^iv—N4—C17—C16	−174.6 (3)	C11—C2—C3—C4	−0.3 (5)
Co1^iv—N4—C18—C19	174.4 (3)	C11—C9—C10—O4	−164.7 (3)
O1—C1—C2—C3	0.7 (5)	C11—C9—C10—O5	16.5 (5)
O1—C1—C2—C11	−176.9 (3)	C12—N2—C21—C20	0.5 (6)
O2—C1—C2—C3	−179.7 (4)	C12—C13—C14—N3	177.7 (4)
O2—C1—C2—C11	2.7 (5)	C12—C13—C14—C20	0.6 (6)
O3—C4—C8—C9	−169.0 (3)	C13—C14—C20—C21	−1.2 (6)
N2—C12—C13—C14	0.6 (6)	C14—N3—C15—C16	−23.9 (6)
N3—C14—C20—C21	−178.0 (4)	C14—N3—C15—C19	158.4 (4)
N3—C15—C16—C17	178.3 (4)	C14—C20—C21—N2	0.6 (6)
N3—C15—C19—C18	−178.0 (4)	C15—N3—C14—C13	178.9 (4)
N4—C18—C19—C15	−1.1 (6)	C15—N3—C14—C20	−4.3 (6)
C1—C2—C3—C4	−177.9 (3)	C15—C16—C17—N4	1.0 (6)
C1—C2—C11—C9	179.1 (3)	C16—C15—C19—C18	4.1 (6)
C2—C3—C4—O3	170.1 (3)	C17—N4—C18—C19	−2.0 (6)
C2—C3—C4—C8	−2.0 (6)	C18—N4—C17—C16	2.0 (6)
C3—C2—C11—C9	1.5 (5)	C19—C15—C16—C17	−4.0 (5)
C3—C4—C8—C9	3.1 (6)	C21—N2—C12—C13	−1.2 (6)
C4—O3—C5—S1	8.9 (5)	C23—N5—C22—O6	−176 (2)
C4—O3—C5—N1	−171.9 (3)	C23—N5—C22—O8	175 (2)
C4—C8—C9—C10	174.4 (3)	C24—N5—C22—O6	−1 (3)
C4—C8—C9—C11	−1.8 (5)	C24—N5—C22—O8	−9 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3···O6	0.86	1.86	2.700 (19)	164
N3—H3···O8	0.86	2.13	2.979 (17)	170
C13—H13···O2^v	0.93	2.44	3.174 (5)	135
O7—H7D···O4	0.84	2.16	2.992 (7)	174
O7—H7E···O2^vi	0.88	2.26	3.136 (7)	173
O8—H8A···O7^vii	0.88	2.33	3.10 (2)	146
O8—H8B···O5^viii	0.85	2.28	3.102 (17)	163

Symmetry codes: (v) −x+2, −y+1, −z+1; (vi) x−1/2, −y+1/2, z−1/2; (vii) x+1, y, z+1; (viii) x+1/2, −y+1/2, z+1/2.

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Poly[[{μ2-5-[(di­methyl­amino)(thioxo)meth­oxy]benzene-1,3-di­carboxyl­ato-κ4O1,O1′:O3,O3′}(μ2-4,4′-di­pyridyl­amine-κ2N4:N4′)cobalt(II)] di­methyl­formamide hemisolvate monohydrate]

Supporting information

Key indicators

checkCIF/PLATON results

Poly[[{μ₂-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ⁴O¹,O^1′:O³,O^3′}(μ_2-4,4′-dipyridylamine-κ²N⁴:N^4′)cobalt(II)] dimethylformamide hemisolvate monohydrate]