Bis(isopropoxido-κ<i>O</i>)bis(2-methylquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)titanium(IV)
Fazaeli, Yousef; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m1509–; doi:10.1107/S1600536808035460

data_2220363
_publ_section_title
Bis(isopropoxido-\k<i>O</i>)bis(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)titanium(IV)
_journal_coeditor_code           TK2320
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1509
_journal_paper_doi               10.1107/S1600536808035460
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ti (C10 H8 N O)2 (C3 H7 O)2]'
_chemical_formula_moiety         'C26 H30 N2 O4 Ti'
_chemical_formula_sum            'C26 H30 N2 O4 Ti'
_chemical_formula_weight         482.42
_chemical_name_systematic
;
Bis(isopropoxido-\k<i>O</i>)bis(2-methylquinolin-8-olato-
\k^2^<i>N</i>,<i>O</i>)titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 102.5590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5851(2)
_cell_length_b                   13.5768(2)
_cell_length_c                   18.7779(3)
_cell_measurement_reflns_used    6457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     2385.19(7)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16391
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular chip'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.3426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                4651
_reflns_number_total             5467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2320.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220363
_cod_database_fobs_code          2220363