Mono(cyclopentadienyl)titanium(II) Complexes with Hydride, Alkyl, and Tetrahydroborate Ligands: Synthesis, Crystal Structures, and Ethylene Dimerization and Trimerization Catalysis
You, Yujian; Girolami, Gregory S.; Organometallics 27 (2008) 3172–; doi:10.1021/om701263v

data_4071109
_publ_section_title
;
 Mono(cyclopentadienyl)titanium(II) Complexes with Hydride, Alkyl, and
 Tetrahydroborate Ligands: Synthesis, Crystal Structures, and Ethylene
 Dimerization and Trimerization Catalysis
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3172
_journal_paper_doi               10.1021/om701263v
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C18 H40 P4 Ti'
_chemical_formula_weight         428.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.780(4)
_cell_length_b                   17.776(6)
_cell_length_c                   18.726(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.16
_cell_volume                     4587(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4027
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+3.4122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                3297
_reflns_number_total             4027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701263v-file004.cif
_cod_data_source_block           cptime2
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4071109