Lithium, Titanium, and Zirconium Complexes with Novel Amidinate Scorpionate Ligands
Antonio Otero; Juan Fernández-Baeza; Antonio Antiñolo; Juan Tejeda; Agustín Lara-Sánchez; Luis F. Sánchez-Barba; Isabel López-Solera; Ana M. Rodríguez; Inorganic Chemistry 46 (2007) 1760–1770; doi:10.1021/ic062093c

data_4307619
_publ_contact_author
;                                                                               
     'Fernandez-Baeza, J.'                                     
      Departamento de Quimica Inorganica, Organica y Bioquimica
      Campus Universitario
      Universidad de Castilla-La Mancha
      13071-Ciudad Real
      Spain
;
_publ_contact_author_email       juan.fbaeza@uclm.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
Lithium, Titanium, and Zirconium Complexes with Novel Amidinate Scorpionate
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1760
_journal_page_last               1770
_journal_paper_doi               10.1021/ic062093c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H37 Li N6 O'
_chemical_formula_weight         408.52
_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                79.548(9)
_cell_angle_beta                 68.950(8)
_cell_angle_gamma                68.878(8)
_cell_formula_units_Z            2
_cell_length_a                   10.073(4)
_cell_length_b                   10.445(4)
_cell_length_c                   13.078(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1195.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1578
_diffrn_reflns_av_sigmaI/netI    0.4185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9493
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.3475
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.3009
_reflns_number_gt                1245
_reflns_number_total             5263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062093csi20061102_124645_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1195.8(9)
_cod_database_code               4307619