Literature DB >> 21579293

Bis(9-amino-acridinium) bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O)nickelate(II) trihydrate.

Zohreh Derikvand, Marilyn M Olmstead.   

Abstract

The title compound, (C(13)H(11)N(2))(2)[Ni(C(7)H(3)NO(4))(2)]·3H(2)O, consists of a mononuclear anionic complex, two 9-amino-acridinium cations and three uncoordinated water mol-ecules. Two pyridine-2,6-dicarboxyl-ate (pydc) ligands are bound to the Ni(II) ion, giving an NiN(2)O(4) bonded set. The coordination geometry around the Ni(II) atom is distorted octa-hedral. There are two types of robust O-H⋯O hydrogen-bond synthons, namely R(6) (6)(24) and R(2) (4)(8), which link the complex anions and water mol-ecules to each other. N-H⋯O hydrogen bonds connect the stacks of anions and cations in the structure. Other inter-molecular inter-actions, including weak C-H⋯O hydrogen bonds, π-π [shortest centroid-centroid distance = 3.336 (7) Å] and C-O⋯π [O⋯centroid distance = 3.562 (10) Å] inter-actions, connect the various components.

Entities:  

Year:  2010        PMID： 21579293      PMCID： PMC2979467          DOI： 10.1107/S1600536810016776

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For related structures containing [Ni(pydc)2]2− species, see: Aghabozorg et al. (2008 ▶, 2009 ▶); Attar Gharamaleki et al. (2009 ▶); Cui et al. (2009 ▶); Hadadzadeh et al. (2010 ▶); Safaei-Ghomi et al. (2009 ▶).

Experimental

Crystal data

(C13H11N2)2[Ni(C7H3NO4)2]·3H2O M = 833.44 Triclinic, a = 10.7939 (10) Å b = 13.3335 (12) Å c = 13.9370 (13) Å α = 102.288 (2)° β = 103.609 (2)° γ = 105.482 (2)° V = 1795.6 (3) Å3 Z = 2 Mo Kα radiation μ = 0.62 mm−1 T = 90 K 0.36 × 0.24 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.809, T max = 0.887 29993 measured reflections 11816 independent reflections 10951 reflections with I > 2σ(I) R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.027 wR(F 2) = 0.076 S = 1.04 11816 reflections 659 parameters All H-atom parameters refined Δρmax = 0.48 e Å−3 Δρmin = −0.34 e Å−3 Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXL97. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810016776/hy2305sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536810016776/hy2305Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
(C13H11N2)2[Ni(C7H3NO4)2]·3H2OZ = 2
Mr = 833.44F(000) = 864
Triclinic, P1Dx = 1.542 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.7939 (10) ÅCell parameters from 9659 reflections
b = 13.3335 (12) Åθ = 2.9–31.5°
c = 13.9370 (13) ŵ = 0.62 mm−1
α = 102.288 (2)°T = 90 K
β = 103.609 (2)°Block, green
γ = 105.482 (2)°0.36 × 0.24 × 0.20 mm
V = 1795.6 (3) Å3
Bruker APEXII CCD diffractometer11816 independent reflections
Radiation source: fine-focus sealed tube10951 reflections with I > 2σ(I)
graphiteRint = 0.015
Detector resolution: 0.83 pixels mm-1θmax = 31.5°, θmin = 2.8°
φ and ω scansh = −15→15
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)k = −19→19
Tmin = 0.809, Tmax = 0.887l = −20→20
29993 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: difference Fourier map
wR(F2) = 0.076All H-atom parameters refined
S = 1.04w = 1/[σ2(Fo2) + (0.0406P)2 + 0.6602P] where P = (Fo2 + 2Fc2)/3
11816 reflections(Δ/σ)max = 0.008
659 parametersΔρmax = 0.48 e Å−3
0 restraintsΔρmin = −0.34 e Å−3
xyzUiso*/Ueq
Ni10.359601 (12)0.243203 (9)0.083985 (9)0.01101 (3)
O10.24161 (7)0.20633 (6)0.18019 (5)0.01602 (13)
O20.09729 (8)0.06546 (6)0.20554 (6)0.01894 (14)
O30.47436 (8)0.07283 (6)−0.14184 (5)0.01698 (13)
O40.45471 (7)0.21101 (5)−0.02971 (5)0.01462 (12)
O50.54671 (7)0.27912 (6)0.20078 (5)0.01500 (12)
O60.73195 (8)0.42266 (7)0.30005 (6)0.02066 (15)
O70.14490 (7)0.42729 (6)−0.04067 (5)0.01533 (13)
O80.20247 (7)0.28295 (5)−0.01471 (5)0.01506 (12)
N10.28850 (8)0.08335 (6)0.03374 (6)0.01215 (13)
N20.43332 (8)0.40357 (6)0.11994 (6)0.01076 (13)
C10.17544 (10)0.10551 (8)0.16048 (7)0.01420 (16)
C20.20048 (9)0.02963 (7)0.07382 (7)0.01305 (15)
C30.14477 (10)−0.08340 (8)0.03748 (8)0.01671 (17)
H30.0808 (16)−0.1233 (13)0.0667 (12)0.026 (4)*
C40.18596 (11)−0.13846 (8)−0.03952 (8)0.01748 (17)
H40.1504 (15)−0.2174 (13)−0.0647 (12)0.023 (4)*
C50.27985 (10)−0.08048 (8)−0.07890 (7)0.01533 (16)
H50.3120 (16)−0.1156 (13)−0.1310 (12)0.024 (4)*
C60.32823 (9)0.03235 (7)−0.04062 (7)0.01215 (15)
C70.42722 (9)0.11096 (7)−0.07411 (7)0.01279 (15)
C80.61936 (10)0.37940 (8)0.23293 (7)0.01360 (15)
C90.55891 (9)0.45375 (7)0.18393 (7)0.01160 (15)
C100.62363 (9)0.56455 (8)0.20244 (7)0.01367 (15)
H100.7148 (16)0.5980 (13)0.2491 (12)0.025 (4)*
C110.55385 (10)0.62207 (7)0.15184 (7)0.01395 (16)
H110.5949 (15)0.6953 (12)0.1617 (11)0.019 (3)*
C120.42193 (9)0.56827 (7)0.08503 (7)0.01255 (15)
H120.3741 (15)0.6076 (12)0.0478 (11)0.019 (3)*
C130.36452 (9)0.45752 (7)0.07089 (7)0.01066 (14)
C140.22569 (9)0.38391 (7)−0.00075 (7)0.01211 (15)
N31.01535 (9)0.30800 (7)0.73932 (6)0.01601 (15)
H3A1.0262 (18)0.2447 (15)0.7348 (13)0.035 (4)*
H3B1.0349 (16)0.3518 (14)0.8016 (13)0.028 (4)*
N40.85905 (8)0.38995 (6)0.47807 (6)0.01216 (13)
H4A0.8176 (17)0.4019 (13)0.4211 (13)0.029 (4)*
C150.96750 (9)0.33591 (7)0.65564 (7)0.01238 (15)
C160.92971 (9)0.43231 (7)0.66353 (7)0.01277 (15)
C170.94175 (10)0.50324 (8)0.75957 (7)0.01699 (17)
H170.9776 (15)0.4885 (12)0.8207 (12)0.022 (4)*
C180.89975 (11)0.59228 (8)0.76344 (8)0.01865 (18)
H180.9081 (15)0.6410 (12)0.8279 (12)0.023 (4)*
C190.84486 (10)0.61508 (8)0.67144 (8)0.01701 (17)
H190.8169 (17)0.6750 (13)0.6743 (13)0.029 (4)*
C200.83206 (10)0.54841 (8)0.57722 (8)0.01467 (16)
H200.7949 (15)0.5620 (12)0.5123 (12)0.024 (4)*
C210.87392 (9)0.45595 (7)0.57219 (7)0.01210 (15)
C220.89545 (9)0.29898 (7)0.46724 (7)0.01138 (14)
C230.87734 (9)0.23509 (8)0.36660 (7)0.01369 (15)
H230.8404 (15)0.2582 (12)0.3080 (11)0.019 (3)*
C240.91252 (10)0.14290 (8)0.35392 (7)0.01527 (16)
H240.9000 (16)0.1003 (13)0.2858 (12)0.027 (4)*
C250.96692 (9)0.11129 (8)0.44075 (8)0.01504 (16)
H250.9882 (15)0.0445 (12)0.4304 (11)0.021 (4)*
C260.98706 (9)0.17326 (8)0.53888 (7)0.01362 (15)
H261.0261 (15)0.1520 (12)0.5973 (11)0.020 (3)*
C270.95095 (9)0.26932 (7)0.55488 (7)0.01163 (15)
N50.54540 (8)0.10654 (7)0.29830 (6)0.01346 (14)
H5B0.5307 (17)0.1587 (14)0.2716 (12)0.028 (4)*
H5A0.5530 (17)0.0488 (14)0.2569 (13)0.032 (4)*
N60.66618 (8)0.17508 (7)0.61591 (6)0.01321 (14)
H6A0.6815 (18)0.1842 (14)0.6793 (14)0.035 (4)*
C280.58088 (9)0.12538 (7)0.39986 (7)0.01094 (14)
C290.63617 (9)0.05563 (7)0.44931 (7)0.01157 (14)
C300.65177 (9)−0.04016 (7)0.39368 (7)0.01397 (15)
H300.6252 (15)−0.0608 (12)0.3218 (12)0.020 (3)*
C310.70392 (10)−0.10461 (8)0.44482 (8)0.01636 (17)
H310.7130 (15)−0.1690 (13)0.4074 (12)0.021 (3)*
C320.74404 (9)−0.07552 (8)0.55373 (8)0.01687 (17)
H320.7815 (15)−0.1210 (12)0.5896 (12)0.023 (4)*
C330.73293 (9)0.01756 (8)0.61017 (8)0.01544 (16)
H330.7632 (16)0.0396 (13)0.6863 (12)0.027 (4)*
C340.67789 (9)0.08377 (7)0.55852 (7)0.01229 (15)
C350.60723 (9)0.23954 (7)0.57198 (7)0.01228 (15)
C360.58907 (10)0.32831 (8)0.63673 (7)0.01603 (17)
H360.6224 (16)0.3430 (13)0.7095 (13)0.027 (4)*
C370.52273 (11)0.38982 (8)0.59321 (8)0.01782 (17)
H370.5095 (16)0.4525 (13)0.6367 (12)0.026 (4)*
C380.47143 (10)0.36511 (8)0.48487 (8)0.01641 (17)
H380.4195 (15)0.4061 (12)0.4546 (11)0.021 (4)*
C390.49140 (9)0.28085 (7)0.42143 (7)0.01346 (15)
H390.4518 (14)0.2641 (12)0.3479 (11)0.017 (3)*
C400.56196 (9)0.21681 (7)0.46364 (7)0.01130 (14)
O1W0.11651 (8)0.63289 (6)0.02097 (6)0.01961 (14)
H1A0.132 (2)0.5745 (16)0.0089 (15)0.045 (5)*
H1B0.0366 (19)0.6155 (14)0.0272 (13)0.033 (4)*
O2W−0.08266 (9)−0.12483 (7)0.21495 (6)0.02072 (15)
H2A−0.1191 (18)−0.1637 (15)0.1557 (14)0.033 (4)*
H2B−0.031 (2)−0.0729 (16)0.2114 (15)0.041 (5)*
O3W0.68638 (9)0.20630 (7)0.81693 (6)0.02351 (16)
H3C0.628 (2)0.1734 (16)0.8358 (14)0.039 (5)*
H3D0.7472 (19)0.2544 (15)0.8698 (14)0.035 (4)*
U11U22U33U12U13U23
Ni10.01530 (6)0.00874 (5)0.01001 (5)0.00488 (4)0.00442 (4)0.00317 (4)
O10.0215 (3)0.0127 (3)0.0155 (3)0.0059 (3)0.0089 (3)0.0036 (2)
O20.0230 (3)0.0193 (3)0.0185 (3)0.0069 (3)0.0120 (3)0.0076 (3)
O30.0217 (3)0.0153 (3)0.0143 (3)0.0052 (3)0.0095 (3)0.0019 (2)
O40.0214 (3)0.0106 (3)0.0139 (3)0.0057 (2)0.0081 (2)0.0042 (2)
O50.0196 (3)0.0138 (3)0.0142 (3)0.0080 (2)0.0048 (2)0.0067 (2)
O60.0178 (3)0.0236 (4)0.0188 (3)0.0065 (3)−0.0008 (3)0.0105 (3)
O70.0145 (3)0.0158 (3)0.0152 (3)0.0072 (2)0.0014 (2)0.0044 (2)
O80.0166 (3)0.0112 (3)0.0148 (3)0.0038 (2)0.0018 (2)0.0030 (2)
N10.0163 (3)0.0105 (3)0.0107 (3)0.0052 (3)0.0048 (3)0.0036 (3)
N20.0133 (3)0.0105 (3)0.0097 (3)0.0054 (3)0.0039 (3)0.0033 (2)
C10.0173 (4)0.0153 (4)0.0121 (4)0.0071 (3)0.0054 (3)0.0050 (3)
C20.0164 (4)0.0120 (4)0.0121 (4)0.0051 (3)0.0053 (3)0.0050 (3)
C30.0208 (4)0.0128 (4)0.0166 (4)0.0036 (3)0.0074 (3)0.0052 (3)
C40.0230 (5)0.0107 (4)0.0166 (4)0.0031 (3)0.0063 (3)0.0029 (3)
C50.0212 (4)0.0113 (4)0.0131 (4)0.0053 (3)0.0055 (3)0.0026 (3)
C60.0162 (4)0.0107 (3)0.0101 (3)0.0051 (3)0.0042 (3)0.0033 (3)
C70.0165 (4)0.0121 (4)0.0105 (3)0.0052 (3)0.0044 (3)0.0041 (3)
C80.0162 (4)0.0161 (4)0.0122 (4)0.0082 (3)0.0054 (3)0.0071 (3)
C90.0138 (4)0.0126 (4)0.0101 (3)0.0058 (3)0.0041 (3)0.0046 (3)
C100.0135 (4)0.0137 (4)0.0127 (4)0.0035 (3)0.0028 (3)0.0043 (3)
C110.0161 (4)0.0113 (4)0.0147 (4)0.0040 (3)0.0049 (3)0.0048 (3)
C120.0151 (4)0.0116 (4)0.0130 (4)0.0062 (3)0.0050 (3)0.0048 (3)
C130.0124 (4)0.0107 (3)0.0097 (3)0.0051 (3)0.0036 (3)0.0032 (3)
C140.0132 (4)0.0129 (4)0.0101 (3)0.0045 (3)0.0034 (3)0.0033 (3)
N30.0186 (4)0.0169 (4)0.0116 (3)0.0068 (3)0.0016 (3)0.0047 (3)
N40.0133 (3)0.0124 (3)0.0116 (3)0.0051 (3)0.0034 (3)0.0045 (3)
C150.0101 (3)0.0132 (4)0.0124 (4)0.0028 (3)0.0022 (3)0.0039 (3)
C160.0118 (4)0.0128 (4)0.0125 (4)0.0035 (3)0.0027 (3)0.0031 (3)
C170.0185 (4)0.0167 (4)0.0134 (4)0.0055 (3)0.0031 (3)0.0022 (3)
C180.0203 (4)0.0162 (4)0.0168 (4)0.0055 (3)0.0052 (3)0.0008 (3)
C190.0168 (4)0.0133 (4)0.0206 (4)0.0056 (3)0.0064 (3)0.0029 (3)
C200.0142 (4)0.0130 (4)0.0178 (4)0.0054 (3)0.0050 (3)0.0054 (3)
C210.0107 (3)0.0116 (4)0.0135 (4)0.0032 (3)0.0038 (3)0.0036 (3)
C220.0101 (3)0.0120 (3)0.0125 (4)0.0036 (3)0.0038 (3)0.0044 (3)
C230.0142 (4)0.0154 (4)0.0121 (4)0.0054 (3)0.0043 (3)0.0046 (3)
C240.0156 (4)0.0162 (4)0.0149 (4)0.0064 (3)0.0062 (3)0.0034 (3)
C250.0136 (4)0.0147 (4)0.0186 (4)0.0066 (3)0.0059 (3)0.0049 (3)
C260.0119 (4)0.0143 (4)0.0160 (4)0.0055 (3)0.0042 (3)0.0060 (3)
C270.0100 (3)0.0124 (4)0.0124 (4)0.0036 (3)0.0030 (3)0.0043 (3)
N50.0185 (4)0.0127 (3)0.0107 (3)0.0076 (3)0.0045 (3)0.0037 (3)
N60.0130 (3)0.0163 (3)0.0101 (3)0.0042 (3)0.0037 (3)0.0043 (3)
C280.0096 (3)0.0113 (3)0.0118 (3)0.0029 (3)0.0037 (3)0.0035 (3)
C290.0105 (3)0.0121 (4)0.0128 (4)0.0038 (3)0.0038 (3)0.0049 (3)
C300.0131 (4)0.0127 (4)0.0165 (4)0.0047 (3)0.0045 (3)0.0047 (3)
C310.0142 (4)0.0140 (4)0.0228 (4)0.0058 (3)0.0060 (3)0.0075 (3)
C320.0121 (4)0.0184 (4)0.0235 (5)0.0054 (3)0.0056 (3)0.0126 (4)
C330.0120 (4)0.0197 (4)0.0167 (4)0.0048 (3)0.0042 (3)0.0105 (3)
C340.0095 (3)0.0145 (4)0.0130 (4)0.0027 (3)0.0037 (3)0.0057 (3)
C350.0112 (3)0.0132 (4)0.0117 (4)0.0025 (3)0.0045 (3)0.0032 (3)
C360.0180 (4)0.0159 (4)0.0127 (4)0.0037 (3)0.0067 (3)0.0016 (3)
C370.0224 (4)0.0149 (4)0.0179 (4)0.0068 (3)0.0107 (4)0.0026 (3)
C380.0186 (4)0.0141 (4)0.0191 (4)0.0072 (3)0.0083 (3)0.0052 (3)
C390.0145 (4)0.0131 (4)0.0141 (4)0.0054 (3)0.0054 (3)0.0046 (3)
C400.0112 (3)0.0115 (3)0.0113 (3)0.0036 (3)0.0042 (3)0.0030 (3)
O1W0.0175 (3)0.0149 (3)0.0243 (4)0.0041 (3)0.0058 (3)0.0040 (3)
O2W0.0258 (4)0.0174 (3)0.0157 (3)0.0039 (3)0.0037 (3)0.0055 (3)
O3W0.0238 (4)0.0272 (4)0.0120 (3)−0.0023 (3)0.0057 (3)0.0041 (3)
Ni1—N11.9648 (8)C18—H180.959 (15)
Ni1—N21.9760 (8)C19—C201.3732 (14)
Ni1—O12.1003 (7)C19—H190.923 (17)
Ni1—O42.1120 (7)C20—C211.4158 (12)
Ni1—O52.1360 (7)C20—H200.974 (15)
Ni1—O82.1776 (7)C22—C271.4124 (12)
O1—C11.2770 (12)C22—C231.4158 (12)
O2—C11.2420 (12)C23—C241.3692 (13)
O3—C71.2523 (11)C23—H230.969 (15)
O4—C71.2655 (11)C24—C251.4148 (13)
O5—C81.2741 (12)C24—H240.955 (16)
O6—C81.2434 (12)C25—C261.3725 (13)
O7—C141.2580 (11)C25—H250.968 (15)
O8—C141.2642 (11)C26—C271.4240 (12)
N1—C21.3359 (12)C26—H260.960 (15)
N1—C61.3361 (11)N5—C281.3249 (11)
N2—C91.3318 (12)N5—H5B0.889 (17)
N2—C131.3385 (11)N5—H5A0.894 (17)
C1—C21.5280 (13)N6—C351.3606 (12)
C2—C31.3919 (13)N6—C341.3613 (12)
C3—C41.3970 (14)N6—H6A0.836 (18)
C3—H30.977 (16)C28—C291.4393 (12)
C4—C51.3963 (14)C28—C401.4405 (12)
C4—H40.971 (16)C29—C341.4157 (12)
C5—C61.3888 (12)C29—C301.4197 (12)
C5—H50.963 (16)C30—C311.3760 (13)
C6—C71.5176 (13)C30—H300.930 (15)
C8—C91.5162 (12)C31—C321.4116 (14)
C9—C101.3925 (13)C31—H310.947 (15)
C10—C111.3934 (13)C32—C331.3717 (14)
C10—H100.965 (16)C32—H320.973 (15)
C11—C121.3984 (13)C33—C341.4141 (13)
C11—H110.923 (15)C33—H330.985 (16)
C12—C131.3906 (12)C35—C401.4104 (12)
C12—H120.971 (15)C35—C361.4163 (13)
C13—C141.5164 (12)C36—C371.3691 (14)
N3—C151.3301 (12)C36—H360.950 (16)
N3—H3A0.873 (18)C37—C381.4116 (14)
N3—H3B0.878 (17)C37—H370.987 (16)
N4—C221.3612 (11)C38—C391.3736 (13)
N4—C211.3620 (12)C38—H380.970 (15)
N4—H4A0.884 (17)C39—C401.4161 (12)
C15—C271.4349 (12)C39—H390.963 (14)
C15—C161.4392 (13)O1W—H1A0.83 (2)
C16—C211.4121 (12)O1W—H1B0.861 (19)
C16—C171.4201 (13)O2W—H2A0.813 (19)
C17—C181.3746 (14)O2W—H2B0.79 (2)
C17—H170.934 (15)O3W—H3C0.79 (2)
C18—C191.4115 (15)O3W—H3D0.856 (19)
N1—Ni1—N2173.93 (3)C18—C17—H17119.7 (9)
N1—Ni1—O178.42 (3)C16—C17—H17119.4 (9)
N2—Ni1—O1107.10 (3)C17—C18—C19120.21 (9)
N1—Ni1—O478.42 (3)C17—C18—H18121.5 (9)
N2—Ni1—O496.15 (3)C19—C18—H18118.3 (9)
O1—Ni1—O4156.71 (3)C20—C19—C18120.50 (9)
N1—Ni1—O5104.16 (3)C20—C19—H19119.5 (10)
N2—Ni1—O578.28 (3)C18—C19—H19120.0 (10)
O1—Ni1—O594.00 (3)C19—C20—C21119.82 (9)
O4—Ni1—O589.26 (3)C19—C20—H20122.5 (9)
N1—Ni1—O8100.69 (3)C21—C20—H20117.6 (9)
N2—Ni1—O876.88 (3)N4—C21—C16120.52 (8)
O1—Ni1—O892.00 (3)N4—C21—C20119.08 (8)
O4—Ni1—O894.68 (3)C16—C21—C20120.40 (8)
O5—Ni1—O8155.12 (3)N4—C22—C27120.54 (8)
C1—O1—Ni1115.38 (6)N4—C22—C23118.77 (8)
C7—O4—Ni1114.59 (6)C27—C22—C23120.69 (8)
C8—O5—Ni1114.08 (6)C24—C23—C22119.72 (8)
C14—O8—Ni1114.13 (6)C24—C23—H23121.5 (9)
C2—N1—C6122.34 (8)C22—C23—H23118.8 (9)
C2—N1—Ni1118.90 (6)C23—C24—C25120.38 (9)
C6—N1—Ni1118.75 (6)C23—C24—H24119.2 (10)
C9—N2—C13121.37 (8)C25—C24—H24120.4 (10)
C9—N2—Ni1118.02 (6)C26—C25—C24120.59 (9)
C13—N2—Ni1120.08 (6)C26—C25—H25120.0 (9)
O2—C1—O1126.47 (9)C24—C25—H25119.4 (9)
O2—C1—C2118.90 (8)C25—C26—C27120.51 (8)
O1—C1—C2114.61 (8)C25—C26—H26119.9 (9)
N1—C2—C3120.31 (8)C27—C26—H26119.6 (9)
N1—C2—C1112.49 (8)C22—C27—C26118.10 (8)
C3—C2—C1127.18 (8)C22—C27—C15119.12 (8)
C2—C3—C4118.28 (9)C26—C27—C15122.79 (8)
C2—C3—H3120.8 (9)C28—N5—H5B119.4 (10)
C4—C3—H3120.9 (9)C28—N5—H5A121.4 (11)
C5—C4—C3120.26 (9)H5B—N5—H5A117.9 (15)
C5—C4—H4119.9 (9)C35—N6—C34122.20 (8)
C3—C4—H4119.8 (9)C35—N6—H6A118.9 (12)
C6—C5—C4118.08 (9)C34—N6—H6A117.8 (12)
C6—C5—H5119.2 (9)N5—C28—C29121.91 (8)
C4—C5—H5122.7 (9)N5—C28—C40119.80 (8)
N1—C6—C5120.68 (8)C29—C28—C40118.29 (8)
N1—C6—C7112.46 (8)C34—C29—C30118.18 (8)
C5—C6—C7126.86 (8)C34—C29—C28118.75 (8)
O3—C7—O4125.73 (9)C30—C29—C28123.06 (8)
O3—C7—C6118.52 (8)C31—C30—C29120.68 (9)
O4—C7—C6115.76 (8)C31—C30—H30119.1 (9)
O6—C8—O5127.62 (9)C29—C30—H30120.2 (9)
O6—C8—C9117.00 (8)C30—C31—C32120.25 (9)
O5—C8—C9115.38 (8)C30—C31—H31120.4 (9)
N2—C9—C10121.18 (8)C32—C31—H31119.3 (9)
N2—C9—C8113.61 (8)C33—C32—C31120.72 (9)
C10—C9—C8125.21 (8)C33—C32—H32119.3 (9)
C9—C10—C11118.31 (8)C31—C32—H32120.0 (9)
C9—C10—H10118.8 (9)C32—C33—C34119.59 (9)
C11—C10—H10122.9 (9)C32—C33—H33121.2 (9)
C10—C11—C12119.83 (8)C34—C33—H33119.2 (9)
C10—C11—H11120.2 (9)N6—C34—C33118.67 (8)
C12—C11—H11120.0 (9)N6—C34—C29120.76 (8)
C13—C12—C11118.26 (8)C33—C34—C29120.56 (9)
C13—C12—H12121.7 (9)N6—C35—C40120.56 (8)
C11—C12—H12120.0 (9)N6—C35—C36118.90 (8)
N2—C13—C12121.04 (8)C40—C35—C36120.52 (8)
N2—C13—C14112.51 (7)C37—C36—C35119.41 (9)
C12—C13—C14126.41 (8)C37—C36—H36121.7 (10)
O7—C14—O8125.99 (9)C35—C36—H36118.9 (10)
O7—C14—C13118.26 (8)C36—C37—C38120.74 (9)
O8—C14—C13115.75 (8)C36—C37—H37120.9 (9)
C15—N3—H3A121.6 (12)C38—C37—H37118.3 (9)
C15—N3—H3B121.1 (11)C39—C38—C37120.27 (9)
H3A—N3—H3B117.2 (15)C39—C38—H38119.4 (9)
C22—N4—C21122.33 (8)C37—C38—H38120.3 (9)
C22—N4—H4A117.4 (11)C38—C39—C40120.57 (9)
C21—N4—H4A120.0 (11)C38—C39—H39118.2 (8)
N3—C15—C27120.41 (8)C40—C39—H39121.1 (8)
N3—C15—C16121.15 (8)C35—C40—C39118.39 (8)
C27—C15—C16118.44 (8)C35—C40—C28119.18 (8)
C21—C16—C17118.21 (8)C39—C40—C28122.30 (8)
C21—C16—C15119.03 (8)H1A—O1W—H1B104.2 (17)
C17—C16—C15122.73 (8)H2A—O2W—H2B105.1 (18)
C18—C17—C16120.87 (9)H3C—O3W—H3D108.3 (17)
N1—Ni1—O1—C1−3.81 (7)C9—N2—C13—C14178.01 (8)
N2—Ni1—O1—C1173.57 (7)Ni1—N2—C13—C146.49 (10)
O4—Ni1—O1—C1−10.03 (12)C11—C12—C13—N20.10 (13)
O5—Ni1—O1—C1−107.47 (7)C11—C12—C13—C14−177.60 (8)
O8—Ni1—O1—C196.69 (7)Ni1—O8—C14—O7−172.58 (7)
N1—Ni1—O4—C7−1.21 (7)Ni1—O8—C14—C137.53 (10)
N2—Ni1—O4—C7−178.46 (7)N2—C13—C14—O7170.84 (8)
O1—Ni1—O4—C75.00 (12)C12—C13—C14—O7−11.29 (14)
O5—Ni1—O4—C7103.41 (7)N2—C13—C14—O8−9.27 (11)
O8—Ni1—O4—C7−101.19 (7)C12—C13—C14—O8168.60 (9)
N1—Ni1—O5—C8170.05 (6)N3—C15—C16—C21−177.27 (9)
N2—Ni1—O5—C8−4.26 (6)C27—C15—C16—C212.02 (13)
O1—Ni1—O5—C8−110.90 (6)N3—C15—C16—C170.48 (14)
O4—Ni1—O5—C892.18 (6)C27—C15—C16—C17179.76 (9)
O8—Ni1—O5—C8−7.38 (11)C21—C16—C17—C180.23 (14)
N1—Ni1—O8—C14−177.64 (6)C15—C16—C17—C18−177.54 (9)
N2—Ni1—O8—C14−3.33 (6)C16—C17—C18—C19−0.57 (16)
O1—Ni1—O8—C14103.77 (7)C17—C18—C19—C200.39 (16)
O4—Ni1—O8—C14−98.56 (7)C18—C19—C20—C210.13 (15)
O5—Ni1—O8—C14−0.19 (11)C22—N4—C21—C160.55 (13)
O1—Ni1—N1—C23.91 (7)C22—N4—C21—C20−179.16 (8)
O4—Ni1—N1—C2−178.59 (7)C17—C16—C21—N4−179.41 (8)
O5—Ni1—N1—C295.16 (7)C15—C16—C21—N4−1.56 (13)
O8—Ni1—N1—C2−85.94 (7)C17—C16—C21—C200.30 (13)
O1—Ni1—N1—C6−177.21 (7)C15—C16—C21—C20178.15 (8)
O4—Ni1—N1—C60.29 (7)C19—C20—C21—N4179.24 (9)
O5—Ni1—N1—C6−85.96 (7)C19—C20—C21—C16−0.48 (14)
O8—Ni1—N1—C692.93 (7)C21—N4—C22—C27−0.01 (13)
O1—Ni1—N2—C997.94 (7)C21—N4—C22—C23−179.65 (8)
O4—Ni1—N2—C9−80.63 (7)N4—C22—C23—C24−179.61 (8)
O5—Ni1—N2—C97.33 (6)C27—C22—C23—C240.74 (13)
O8—Ni1—N2—C9−174.02 (7)C22—C23—C24—C25−0.06 (14)
O1—Ni1—N2—C13−90.26 (7)C23—C24—C25—C26−0.96 (14)
O4—Ni1—N2—C1391.17 (7)C24—C25—C26—C271.28 (14)
O5—Ni1—N2—C13179.13 (7)N4—C22—C27—C26179.94 (8)
O8—Ni1—N2—C13−2.22 (6)C23—C22—C27—C26−0.42 (13)
Ni1—O1—C1—O2−178.27 (8)N4—C22—C27—C150.51 (13)
Ni1—O1—C1—C23.09 (10)C23—C22—C27—C15−179.85 (8)
C6—N1—C2—C3−0.99 (14)C25—C26—C27—C22−0.60 (13)
Ni1—N1—C2—C3177.85 (7)C25—C26—C27—C15178.82 (9)
C6—N1—C2—C1177.73 (8)N3—C15—C27—C22177.79 (8)
Ni1—N1—C2—C1−3.44 (10)C16—C15—C27—C22−1.50 (12)
O2—C1—C2—N1−178.73 (9)N3—C15—C27—C26−1.62 (14)
O1—C1—C2—N10.02 (12)C16—C15—C27—C26179.09 (8)
O2—C1—C2—C3−0.13 (15)N5—C28—C29—C34176.98 (8)
O1—C1—C2—C3178.62 (9)C40—C28—C29—C34−4.17 (12)
N1—C2—C3—C41.59 (15)N5—C28—C29—C30−2.62 (14)
C1—C2—C3—C4−176.92 (9)C40—C28—C29—C30176.22 (8)
C2—C3—C4—C5−0.51 (15)C34—C29—C30—C311.09 (13)
C3—C4—C5—C6−1.13 (15)C28—C29—C30—C31−179.30 (9)
C2—N1—C6—C5−0.74 (14)C29—C30—C31—C32−0.67 (14)
Ni1—N1—C6—C5−179.58 (7)C30—C31—C32—C33−0.61 (14)
C2—N1—C6—C7179.35 (8)C31—C32—C33—C341.41 (14)
Ni1—N1—C6—C70.52 (10)C35—N6—C34—C33−176.15 (8)
C4—C5—C6—N11.78 (14)C35—N6—C34—C294.00 (13)
C4—C5—C6—C7−178.33 (9)C32—C33—C34—N6179.19 (8)
Ni1—O4—C7—O3−178.14 (8)C32—C33—C34—C29−0.96 (13)
Ni1—O4—C7—C61.82 (10)C30—C29—C34—N6179.57 (8)
N1—C6—C7—O3178.38 (8)C28—C29—C34—N6−0.06 (13)
C5—C6—C7—O3−1.52 (14)C30—C29—C34—C33−0.28 (13)
N1—C6—C7—O4−1.58 (12)C28—C29—C34—C33−179.91 (8)
C5—C6—C7—O4178.52 (9)C34—N6—C35—C40−3.45 (13)
Ni1—O5—C8—O6179.89 (8)C34—N6—C35—C36175.03 (8)
Ni1—O5—C8—C90.92 (10)N6—C35—C36—C37−176.16 (9)
C13—N2—C9—C100.07 (13)C40—C35—C36—C372.32 (14)
Ni1—N2—C9—C10171.76 (7)C35—C36—C37—C380.56 (15)
C13—N2—C9—C8179.37 (8)C36—C37—C38—C39−2.15 (15)
Ni1—N2—C9—C8−8.94 (10)C37—C38—C39—C400.84 (15)
O6—C8—C9—N2−174.13 (8)N6—C35—C40—C39174.90 (8)
O5—C8—C9—N24.96 (12)C36—C35—C40—C39−3.55 (13)
O6—C8—C9—C105.13 (14)N6—C35—C40—C28−1.02 (13)
O5—C8—C9—C10−175.78 (9)C36—C35—C40—C28−179.47 (8)
N2—C9—C10—C11−0.28 (13)C38—C39—C40—C351.97 (13)
C8—C9—C10—C11−179.49 (8)C38—C39—C40—C28177.75 (9)
C9—C10—C11—C120.39 (14)N5—C28—C40—C35−176.42 (8)
C10—C11—C12—C13−0.31 (13)C29—C28—C40—C354.71 (12)
C9—N2—C13—C120.02 (13)N5—C28—C40—C397.83 (13)
Ni1—N2—C13—C12−171.51 (7)C29—C28—C40—C39−171.04 (8)
D—H···AD—HH···AD···AD—H···A
N3—H3A···O2Wi0.873 (18)2.053 (18)2.8793 (12)157.6 (16)
N3—H3B···O7ii0.878 (17)2.109 (17)2.9337 (11)156.1 (15)
N4—H4A···O60.884 (17)1.838 (17)2.7214 (11)178.1 (16)
N5—H5A···O3iii0.894 (17)1.925 (17)2.7945 (11)163.9 (16)
N5—H5B···O50.889 (17)2.046 (17)2.9096 (11)163.6 (15)
N6—H6A···O3W0.836 (18)1.863 (18)2.6903 (11)170.3 (18)
O1W—H1A···O70.83 (2)1.99 (2)2.8138 (11)171 (2)
O1W—H1B···O7iv0.861 (19)1.955 (19)2.8161 (11)178.7 (17)
O2W—H2A···O8v0.813 (19)2.067 (19)2.8717 (11)170.1 (17)
O2W—H2B···O20.79 (2)2.02 (2)2.8033 (11)177 (2)
O3W—H3C···O3vi0.79 (2)1.97 (2)2.7595 (11)169.8 (19)
O3W—H3D···O1Wvii0.856 (19)1.879 (19)2.7328 (11)175.4 (17)
C30—H30···O3iii0.931 (16)2.437 (16)3.3386 (12)163 (14)
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
N3—H3A⋯O2Wi0.873 (18)2.053 (18)2.8793 (12)157.6 (16)
N3—H3B⋯O7ii0.878 (17)2.109 (17)2.9337 (11)156.1 (15)
N4—H4A⋯O60.884 (17)1.838 (17)2.7214 (11)178.1 (16)
N5—H5A⋯O3iii0.894 (17)1.925 (17)2.7945 (11)163.9 (16)
N5—H5B⋯O50.889 (17)2.046 (17)2.9096 (11)163.6 (15)
N6—H6A⋯O3W0.836 (18)1.863 (18)2.6903 (11)170.3 (18)
O1W—H1A⋯O70.83 (2)1.99 (2)2.8138 (11)171 (2)
O1W—H1B⋯O7iv0.861 (19)1.955 (19)2.8161 (11)178.7 (17)
O2W—H2A⋯O8v0.813 (19)2.067 (19)2.8717 (11)170.1 (17)
O2W—H2B⋯O20.79 (2)2.02 (2)2.8033 (11)177 (2)
O3W—H3C⋯O3vi0.79 (2)1.97 (2)2.7595 (11)169.8 (19)
O3W—H3D⋯O1Wvii0.856 (19)1.879 (19)2.7328 (11)175.4 (17)
C30—H30⋯O3iii0.931 (16)2.437 (16)3.3386 (12)163 (14)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .

  4 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Aqua-(1,10-phenanthroline)(pyridine-2,6-dicarboxyl-ato)nickel(II) pyridine-2,6-di-carboxylic acid solvate tetra-hydrate.

Authors:  Javad Safaei-Ghomi; Hossein Aghabozorg; Elham Motyeian; Mohammad Ghadermazi
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-12-03

3.  Propane-1,2-diammonium bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O')nickelate(II) tetra-hydrate.

Authors:  Hossein Aghabozorg; Mohammad Heidari; Sara Bagheri; Jafar Attar Gharamaleki; Mohammad Ghadermazi
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-06-07

4.  Hydroxonium creatininium bis-(pyridine-2,6-dicarboxyl-ato-κO,N,O)nickel-ate(II) trihydrate.

Authors:  Jafar Attar Gharamaleki; Hossein Aghabozorg; Zohreh Derikvand; Mohammad Yousefi
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-06-27
  4 in total
  1 in total

1.  Bis(9-amino-acridinium) bis-(pyridine-2,6-dicarboxyl-ato)cuprate(II) trihydrate.

Authors:  Zohreh Derikvand; Jafar Attar Gharamaleki; Helen Stoeckli-Evans
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-09-30
  1 in total

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