Titanium and Zirconium Complexes for Polymerization of Propylene and Cyclic Esters
Gornshtein, Florina; Kapon, Moshe; Botoshansky, Mark; Eisen, Moris S.; Organometallics 26 (2007) 497–; doi:10.1021/om060723c

data_4072500
_publ_section_title
;
 Titanium and Zirconium Complexes for Polymerization of Propylene and
 Cyclic Esters
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              497
_journal_paper_doi               10.1021/om060723c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C20 H38 N2 O6 Ti1'
_chemical_formula_sum            'C20 H38 N2 O6 Ti'
_chemical_formula_weight         450.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.967(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6520(6)
_cell_length_b                   15.4450(9)
_cell_length_c                   17.1050(13)
_cell_measurement_reflns_used    1653
_cell_measurement_temperature    230.0(1)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      1.018
_cell_volume                     2543.8(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2863
_diffrn_reflns_theta_full        22.88
_diffrn_reflns_theta_max         22.88
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1290
_reflns_number_total             1727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060723csi20060809_042600.cif
_cod_data_source_block           titbutol
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C20 H38 N2 O6 Ti1'
_cod_database_code               4072500