{6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}bis(propan-2-olato-κ<i>O</i>)titanium(IV) <i>n</i>-hexane hemisolvate
Chen, Liang; Deng, Xuebin; IUCrData 1 (2016) x161482–; doi:10.1107/S2414314616014826

data_1544218
_publ_section_title
;
 {6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}bis(propan-2-olato-\k<i>O</i>)titanium(IV)
 <i>n</i>-hexane hemisolvate
;
_journal_coeditor_code           WM4027
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161482
_journal_paper_doi               10.1107/S2414314616014826
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ti (C28 H22 N2 O2) (C3 H7 O)2], 0.5C6 H14'
_chemical_formula_moiety         'C34 H36 N2 O4 Ti, 0.5(C6 H14)'
_chemical_formula_sum            'C37 H43 N2 O4 Ti'
_chemical_formula_weight         627.63
_chemical_name_systematic
'{6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}bis(propan-2-olato-\k<i>O</i>)titanium(IV) <i>n</i>-hexane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.369(3)
_cell_angle_beta                 95.857(3)
_cell_angle_gamma                107.938(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4212(17)
_cell_length_b                   12.062(2)
_cell_length_c                   16.116(3)
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.68
_cell_volume                     1624.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8216
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+1.0825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                4345
_reflns_number_total             5869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4027sup1.cif
_cod_data_source_block           I
_cod_database_code               1544218
_cod_database_fobs_code          1544218
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              68014
_shelx_res_checksum              14893