Synthesis and crystal structure of the simultaneous binding of Ni(ii) cation and chloride by the protonated 2,4,6 tris-(2-pyridyl)-1,3,5 triazine ligand: theoretical investigations of anion⋯π, π⋯π and hydrogen bonding interactions
Pal, Pampi; Das, Kinsuk; Hossain, Anowar; Gomila, Rosa M.; Frontera, Antonio; Mukhopadhyay, Subrata; New Journal of Chemistry 45 (2021) 11689–11696; doi:10.1039/D1NJ01880A

data_7060705
_publ_section_title
;
 Synthesis and crystal structure of the simultaneous binding of Ni(ii)
 cation and chloride by the protonated 2,4,6 tris-(2-pyridyl)-1,3,5
 triazine ligand: theoretical investigations of anion&#x22EF;\p,
 \p&#x22EF;\p and hydrogen bonding interactions
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11689
_journal_page_last               11696
_journal_paper_doi               10.1039/D1NJ01880A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C18 H17 Cl N6 Ni O2, 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C18 H21 Cl3 N6 Ni O4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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;
2020-08-19 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
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"'(R.H. Blessing, Acta Crystallogr., Sect A 1995)'"
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.6639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4406
_reflns_number_total             5038
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060705.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_res_checksum              4197