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_4074379
_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 H21 Cl4 N Ti'
_chemical_formula_weight         441.06
_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                90.00
_cell_angle_beta                 108.4470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3487(9)
_cell_length_b                   7.8575(4)
_cell_length_c                   17.2294(9)
_cell_measurement_temperature    233(2)
_cell_volume                     2099.56(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21020
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.917
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.3325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                3048
_reflns_number_total             5213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060604xsi20060704_112157.cif
_cod_data_source_block           kor490
_cod_database_code               4074379