A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis
Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui; Acta Crystallographica Section B 77 (2021) 168–181; doi:10.1107/S2052520620016157

data_2108770
_publ_section_title
;
 A half-salamo-based pyridine-containing ligand and its novel Ni^II^
 complexes including different auxiliary ligands: syntheses, structures,
 fluorescence properties, DFT calculations and Hirshfeld surface analysis
;
_journal_coeditor_code           RA5088
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              168
_journal_page_last               181
_journal_paper_doi               10.1107/S2052520620016157
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Ni (C16 H16 N3 O4) (C2 N3)]'
_chemical_formula_moiety         'C18 H16 N6 Ni O4'
_chemical_formula_sum            'C18 H16 N6 Ni O4'
_chemical_formula_weight         439.08
_chemical_name_systematic
<i>catena</i>-Poly[[{2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}nickel(II)]-\m-dicyanamidato]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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Olex2 1.2
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_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2108768--2108770.cif.'
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_publcif_datablock.id            {b83aa51d-2a25-4ee6-8a9f-04de9ca5bf26}
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C12(H12), C3(H3), C13(H13), C15(H15), C5(H5), C14(H14),
 C4(H4)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c)
;
_shelx_res_checksum              13981
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_olex2_submission_special_instructions 'No special instructions were received'
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_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="">National Natural Science Foundation of China</span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>; </span><span class="funder"><span class="fundref-name" data-id="">Science and Technology Program of Gansu Province</span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>; </span><span class="funder"><span class="fundref-name" data-id="">Program for Excellent Team of Scientific Research in Lanzhou Jiaotong University</span><span class="fundref-subname" data-id=""></span><span class="fundref-grant"></span>.</span>'