Dichlorido(<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')[(2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-κ^2^<i>O</i>,<i>O</i>']titanium(IV)
Chen, Chien-An; Chiang, Liang-Ying; Gau, Han-Mou; Acta Crystallographica Section E 63 (2007) m2842–m2843; doi:10.1107/S1600536807052725

data_2216139
_publ_section_title
Dichlorido(<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')[(2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-\k^2^<i>O</i>,<i>O</i>']titanium(IV)
_journal_coeditor_code           SJ2384
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2842
_journal_page_last               m2843
_journal_paper_doi               10.1107/S1600536807052725
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti Cl2 (C31 H28 O4) (C16 H16 N2)]'
_chemical_formula_moiety         'C47 H44 Cl2 N2 O4 Ti'
_chemical_formula_sum            'C47 H44 Cl2 N2 O4 Ti'
_chemical_formula_weight         819.64
_chemical_name_common
;
(<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine)dichloro(2,2-dimethyl-\a,
\a,\a',\a'-tetraphenyl-1,3-dioxolane-4,5-methanolato)titanium(IV) or
Ti-TADDOLate
;
_chemical_name_systematic
;Dichlorido(<i>N</i>,<i>N</i>'-dibenzylideneethane-1,2-diamine-\k^2^N,N')[(2,2-
dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanolato)-\k^2^O,O']titanium(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9044(9)
_cell_length_b                   18.8261(17)
_cell_length_c                   23.238(2)
_cell_measurement_reflns_used    7794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.984
_cell_measurement_theta_min      2.3345
_cell_volume                     4333.0(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24512
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details 'Flack (1983), 3731 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                6464
_reflns_number_total             8479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2384.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4332.9(7)
_cod_database_code               2216139
_cod_database_fobs_code          2216139