Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')[2,2'-methylenebis(4,6-xylenolato)-κ^2^<i>O</i>,<i>O</i>']titanium(IV)
Balakrishna, Maravanji S.; Panda, Rashmishree; Mague, Joel T.; Acta Crystallographica Section E 63 (2007) m1815–m1815; doi:10.1107/S1600536807026761

data_2214363
_publ_section_title
Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')[2,2'-methylenebis(4,6-xylenolato)-\k^2^<i>O</i>,<i>O</i>']titanium(IV)
_journal_coeditor_code           OM2129
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1815
_journal_page_last               m1815
_journal_paper_doi               10.1107/S1600536807026761
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti (C5 H7 O2)2 (C17 H18 O2)]'
_chemical_formula_moiety         'C27 H32 O6 Ti'
_chemical_formula_sum            'C27 H32 O6 Ti'
_chemical_formula_weight         500.43
_chemical_name_systematic
;
Bis(acetylacetonato-\k^2^O,O')[2,2'-methylenebis(4,6-xylenolato)-\k^2^O,O']
titanium(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.472(5)
_cell_angle_beta                 95.599(7)
_cell_angle_gamma                107.209(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3605(9)
_cell_length_b                   9.3419(7)
_cell_length_c                   17.6520(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      18.16
_cell_volume                     1306.91(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4973
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  2
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi-scans (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.063P)^2^+0.4456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                3123
_reflns_number_total             4628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        1306.9(2)
_cod_database_code               2214363
_cod_database_fobs_code          2214363