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

data_4312232
_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            'C39 H50 Cl2 N4 O Ti2'
_chemical_formula_weight         757.53
_chemical_name_common            (iPr4Xan)Ti2Cp2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 92.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9048(3)
_cell_length_b                   24.8225(6)
_cell_length_c                   13.9014(3)
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      30.429
_cell_measurement_theta_min      2.320
_cell_volume                     3758.44(16)
_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      141(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21861
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.609
_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            orange-brown
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                5049
_reflns_number_total             6636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488841si20040813_063613_5.cif
_cod_data_source_block           compound_8
_cod_database_code               4312232