Stereoselective dimerization of racemic C3-symmetric Ti(IV) amine triphenolate complexes.
Bernardinelli, Gérald; Seidel, Thomas M.; Kündig, E Peter; Prins, Leonard J.; Kolarovic, Andrej; Mba, Miriam; Pontini, Marta; Licini, Giulia; Dalton transactions (Cambridge, England : 2003)  (2007) 1573–1576; doi:10.1039/b702958f

data_7005543
_publ_section_title
;
 Stereoselective dimerization of racemic C3-symmetric Ti(IV) amine
 triphenolate complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1573
_journal_page_last               1576
_journal_paper_doi               10.1039/b702958f
_journal_year                    2007
_chemical_formula_moiety
;
(C13 H10 O)6 N2 O Ti2 , (C6 H6)2 , (C H Cl3)0.79
;
_chemical_formula_sum            'C90.79 H72.79 Cl2.36 N2 O7 Ti2'
_chemical_formula_weight         1483.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2007-02-01
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-02-01
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.269(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   13.2828(8)
_cell_length_b                   15.6644(7)
_cell_length_c                   18.5844(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      4.0
_cell_volume                     3730.3(4)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .084
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27925
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .36
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1543.4
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         .835
_refine_diff_density_min         -.722
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         3234
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .042
_reflns_number_gt                3203
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_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b702958f.txt
_cod_data_source_block           SEID
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nor_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005543