Dititanium Complexes of Preorganized Binucleating Bis(amidinates)
Michael J. McNevin; John R. Hagadorn; Inorganic Chemistry 43 (2004) 8547–8554; doi:10.1021/ic0488841

data_4312231
_publ_contact_author_address     '215 UCB, Boulder, CO, 80309-0215, USA'
_publ_contact_author_name        'John R. Hagadorn'
_publ_section_title
;
 Dititanium Complexes of Preorganized Binucleating Bis(amidinates)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8547
_journal_page_last               8554
_journal_paper_doi               10.1021/ic0488841
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H55 Cl4 N6 O Ti2'
_chemical_formula_weight         825.46
_chemical_name_common            (iPr4Xan)Ti2(NMe2)2Cl4(benzene)0.5
_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                74.6940(10)
_cell_angle_beta                 77.7090(10)
_cell_angle_gamma                79.2640(10)
_cell_formula_units_Z            4
_cell_length_a                   13.1241(6)
_cell_length_b                   17.5798(8)
_cell_length_c                   19.5927(8)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      31.501
_cell_measurement_theta_min      2.407
_cell_volume                     4219.3(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32256
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption correction applied using SADABS (Blessing, R. H. Acta Crystallogr., 
Sect. A 1995, 51, 33-38)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         19132
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+3.0405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                12600
_reflns_number_total             19132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488841si20040813_063613_4.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        4219.4(3)
_cod_database_code               4312231