Coordination variety of phenyltetrazolato and dimethylamido ligands in dimeric Ti, Zr, and Ta complexes.
Bikzhanova, Galina A.; Guzei, Ilia A.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624007411

data_2312589
_publ_section_title
;
 Coordination variety of phenyltetrazolato and dimethylamido ligands in
 dimeric Ti, Zr, and Ta complexes.
;
_journal_coeditor_code           EF3059
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007411
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'(C2 H8 N) [Ti2 (C7 H5 N4)5 (C2 H6 N1)4], 1.45C6 H6'
_chemical_formula_moiety         'C2 H8 N +, C43 H49 N24 Ti2 -, 0.5[], 0.5[]'
_chemical_formula_sum            'C45 H57 N25 Ti2'
_chemical_formula_weight         1043.95
_chemical_name_systematic
;Bis(dimethylammonium)
tris(\m-5-phenyltetrazolato-\k^2^<i>N</i>^2^:<i>N</i>^3^)bis[bis(dimethylamido)(5-phenyltetrazolato-\k<i>N</i>^2^)titanium]
benzene 1.45-solvate
;
_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
_atom_sites_solution_primary     direct
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Olex2 1.5-dev
(compiled 2024.06.15 svn.r5e56dd67 for OlexSys, GUI svn.r6981)
;
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_cell_angle_gamma                90
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_cell_length_a                   11.6292(9)
_cell_length_b                   22.6611(17)
_cell_length_c                   22.3631(17)
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SAINT (Bruker, 2018)
;
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APEX3 (Bruker, 2018)
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SAINT (Bruker, 2018)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
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SHELXS (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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;
(SADABS; Bruker, 2018)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+2.6632P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.938
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