Synthesis, characterization and structural analysis of complexes from 2,2':6',2''-terpyridine derivatives with transition metals.
Fajardo, Daniel A.; Arteaga, Danny; Ellena, Javier; Santiago, Pedro H. O.; D'Vries, Richard F; Lenis, Luis Alberto; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624004224

data_2312505
_publ_section_title
;
 Synthesis, characterization and structural analysis of complexes from
 2,2':6',2''-terpyridine derivatives with transition metals.
;
_journal_coeditor_code           ZO3044
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004224
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ni (C21 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C42 H30 N6 Ni 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C42 H30 Cl2 N6 Ni O8'
_chemical_formula_weight         876.33
_chemical_name_systematic
;
Bis(4'-phenyl-2,2':6',2''-terpyridine)nickel(II) bis(perchlorate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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_cell_length_c                   31.4046(8)
_cell_measurement_reflns_used    24227
_cell_measurement_temperature    99.99(14)
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_cell_volume                     3682.52(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
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;
CrysAlis PRO (Rigaku OD, 2022)
;
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CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg <i>et al.</i>, 2006) and
Mercury (Macrae <i>et al.</i>, 2020)
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PLATON (Spek, 2020)
;
_computing_structure_refinement
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SHELXL2016 (Sheldrick, 2015<i>b</i>) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015<i>a</i>) and
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
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'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
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_diffrn_reflns_limit_k_min       -16
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;
(CrysAlis PRO; Rigaku OD, 2022)
;
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_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.055
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_refine_diff_density_min         -0.543
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+3.3821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                7295
_reflns_number_total             9514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3044sup1.cif
_cod_data_source_block           NiPhTPY
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_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              52512
_shelx_res_checksum              51090
_cod_database_fobs_code 2312505