[(4<i>R</i>,5<i>R</i>)-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-κ^2^<i>O</i>:<i>O</i>']bis(<i>N</i>-methylmethanaminato)titanium(IV)
Roteta, Leslie; Tanski, Joseph M.; Acta Crystallographica Section E 68 (2012) m217–; doi:10.1107/S1600536812002929

data_2233700
_publ_section_title
;
 [(4<i>R</i>,5<i>R</i>)-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-\k^2^<i>O</i>:<i>O</i>']bis(<i>N</i>-methylmethanaminato)titanium(IV)
;
_journal_coeditor_code           YK2040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_paper_doi               10.1107/S1600536812002929
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ti (C2 H6 N)2 (C31 H28 O4)]'
_chemical_formula_moiety         'C35 H40 N2 O4 Ti'
_chemical_formula_sum            'C35 H40 N2 O4 Ti'
_chemical_formula_weight         600.59
_chemical_name_systematic
;
[(4<i>R</i>,5<i>R</i>)-(2,2-Dimethyl-1,3-dioxolane-4,5-
diyl)bis(diphenylmethanolato)]-\k^2^<i>O</i>:<i>O</i>']bis(<i>N</i>-
methylmethanaminato)titanium(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.562(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.493(2)
_cell_length_b                   21.406(6)
_cell_length_c                   15.743(4)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.30
_cell_volume                     3192.9(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41093
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.464
_refine_ls_abs_structure_details
'Flack (1983) and Hooft <i>et al.</i> (2008), with 7788 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         16208
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                10381
_reflns_number_total             16208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yk2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        3193.0(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233700
_cod_database_fobs_code          2233700