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_4342977
_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            'C48 H54 Cl2 N4 O Ti2'
_chemical_formula_weight         869.65
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 106.971(8)
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_cell_length_a                   11.5694(9)
_cell_length_b                   11.7946(8)
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_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.941
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
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_exptl_crystal_colour            black
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_exptl_crystal_density_method    'not measured'
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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^)+(0.0175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4342975--4342977.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342977