Tetranuclear BINOL-Titanium Complex in Selective Direct Aldol Additions
Bernd Schetter; Burkhard Ziemer; Gregor Schnakenburg; Rainer Mahrwald; Journal of Organic Chemistry 73 (2008) 813–819; doi:10.1021/jo7014054

data_4023219
_publ_section_title
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 Tetranuclear BINOL-Titanium Complex in Selective Direct Aldol Additions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              813
_journal_page_last               819
_journal_paper_doi               10.1021/jo7014054
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C120 H72 O16 Ti4'
_chemical_formula_sum            'C120 H72 O16 Ti4'
_chemical_formula_weight         1961.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.348(5)
_cell_length_b                   32.348(5)
_cell_length_c                   32.348(5)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      3.0
_cell_volume                     33848(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0931
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       4
_diffrn_reflns_number            978
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.770
_exptl_crystal_density_method    none
_exptl_crystal_description       cube
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(10)
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         978
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_refine_ls_R_factor_gt           0.0497
_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^)+(0.0847P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                633
_reflns_number_total             978
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jo7014054-File003.cif
_cod_data_source_block           d:\x-data\ziemer\schett7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 
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_cod_database_code               4023219