Phenylene-Bridged Cp/Carboxamide Ligands for Titanium Complexes of Various Binding Modes and Their Ethylene/1-Octene Copolymerization
Joung, Ui Gab; Wu, Chun Ji; Lee, Sang Hoon; Lee, Choong Hoon; Lee, Eun Jung; Han, Won-Sik; Kang, Sang Ook; Lee, Bun Yeoul; Organometallics 25 (2006) 5122–; doi:10.1021/om060604x

data_4074382
_publ_section_title
;
 Phenylene-Bridged Cp/Carboxamide Ligands for Titanium Complexes of
 Various Binding Modes and Their Ethylene/1-Octene Copolymerization
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5122
_journal_paper_doi               10.1021/om060604x
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C18 H19 Cl2 F2 N O Ti'
_chemical_formula_weight         422.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 106.0120(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.538(5)
_cell_length_b                   13.643(3)
_cell_length_c                   15.072(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1885.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.268
_exptl_crystal_density_diffrn    3.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+1.6753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                2703
_reflns_number_total             3946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060604xsi20060704_112312.cif
_cod_data_source_block           l
_cod_original_formula_sum        'C25 H10 Cl F0.50 N2.50 O2.50 Ti'
_cod_database_code               4074382