Molecular and Electronic Structures of Mononuclear and Dinuclear Titanium Complexes Containing π-Radical Anions of 2,2'-Bipyridine and 1,10-Phenanthroline: An Experimental and DFT Computational Study.
Wolff, Carina; Gottschlich, Andreas; England, Jason; Wieghardt, Karl; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger; Inorganic chemistry 54 (2015) 4811–4820; doi:10.1021/acs.inorgchem.5b00285

data_4342975
_publ_section_title
;
 Molecular and Electronic Structures of Mononuclear and Dinuclear Titanium
 Complexes Containing \p-Radical Anions of 2,2'-Bipyridine and
 1,10-Phenanthroline: An Experimental and DFT Computational Study.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4811
_journal_page_last               4820
_journal_paper_doi               10.1021/acs.inorgchem.5b00285
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C30 H31 N4 Ti'
_chemical_formula_weight         495.49
_chemical_name_systematic
; 
 ? 
;
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_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
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_diffrn_radiation_monochromator  graphite
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_exptl_crystal_colour            black
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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'Adding full bibliography for 4342975--4342977.cif.'
_cod_original_cell_volume        1240.9(4)
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_cod_database_code               4342975