Synthesis and Characterization of Dichlorotitanium Alkoxide Complex and Its Activity in the Polymerization of α-Olefins
Gueta-Neyroud, Tal; Tumanskii, Boris; Kapon, Moshe; Eisen, Moris S.; Macromolecules 40 (2007) 5261–; doi:10.1021/ma070771o

data_1505138
_publ_section_title
;
 Synthesis and Characterization of Dichlorotitanium Alkoxide Complex and
 Its Activity in the Polymerization of \a-Olefins
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5261
_journal_paper_doi               10.1021/ma070771o
_journal_volume                  40
_journal_year                    2007
_chemical_formula_moiety         'C12 H32 Cl4 O6 Ti2'
_chemical_formula_sum            'C12 H32 Cl4 O6 Ti2'
_chemical_formula_weight         509.98
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                63.082(10)
_cell_angle_beta                 86.770(5)
_cell_angle_gamma                80.046(6)
_cell_formula_units_Z            1
_cell_length_a                   7.1860(10)
_cell_length_b                   9.5460(10)
_cell_length_c                   9.8940(12)
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    230.0(1)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      1.018
_cell_volume                     595.87(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1997), KappaCCD Collect Program'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
Molecular Structure Corporation (1999). 
ORTEP. TEXRAY Structure Analysis Package. 
MSC, 3200 Research Forest Drive, The 
Woodlands,TX 77381, USA.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland 
"maXus": a computer program for the solution and refinement of crystal 
structures from diffraction data University of Glasgow, Scotland, UK, 
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd.,
Yokohama, Japan (1998)
;
_diffrn_ambient_temperature      230.0(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3567
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                1259
_reflns_number_total             2099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma070771osi20070401_043104.cif
_cod_data_source_block           tiethanola
_cod_original_cell_volume        595.88(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505138