Imido-Bridged Homo- and Heterobimetallic Complexes
Christian Lorber; Laure Vendier; Inorganic Chemistry 50 (2011) 9927–9929; doi:10.1021/ic201466f

data_4326554
_publ_contact_author
;
Christian Lorber
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       lorber@lcc-toulouse.fr
_publ_section_title
;
 Imido-Bridged Homo- and Heterobimetallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9927
_journal_page_last               9929
_journal_paper_doi               10.1021/ic201466f
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H56 N6 Ti2'
_chemical_formula_sum            'C30 H56 N6 Ti2'
_chemical_formula_weight         596.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                90
_cell_angle_beta                 91.640(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5144(3)
_cell_length_b                   21.0160(6)
_cell_length_c                   16.5683(5)
_cell_measurement_reflns_used    12421
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.734
_cell_measurement_theta_min      2.6503
_cell_measurement_wavelength     0.71073
_cell_volume                     3311.55(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_orient_matrix_UB_11      -0.0254116222
_diffrn_orient_matrix_UB_12      0.0069389437
_diffrn_orient_matrix_UB_13      0.0392274257
_diffrn_orient_matrix_UB_21      -0.0545122353
_diffrn_orient_matrix_UB_22      0.0191720331
_diffrn_orient_matrix_UB_23      -0.0178367881
_diffrn_orient_matrix_UB_31      -0.0451172298
_diffrn_orient_matrix_UB_32      -0.0271930316
_diffrn_orient_matrix_UB_33      -0.0027565828
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23290
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
        (compiled May 29 2008,13:12:44)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8534
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+2.9325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6524
_reflns_number_total             8534
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201466f_si_001_2.cif
_cod_data_source_block           1
_cod_database_code               4326554