Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a Second Side-Arm Donor Stabilizes Cationic Species
Stanislav Groysman; Ekaterina Sergeeva; Israel Goldberg; Moshe Kol; Inorganic Chemistry 44 (2005) 8188–8190; doi:10.1021/ic051400w

data_4310014
_publ_section_title
;
Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a
Second Side-Arm Donor Stabilizes Cationic Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8188
_journal_page_last               8190
_journal_paper_doi               10.1021/ic051400w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H57 N O6 Ti'
_chemical_formula_weight         575.67
_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                105.0770(12)
_cell_angle_beta                 114.3460(11)
_cell_angle_gamma                92.1260(15)
_cell_formula_units_Z            4
_cell_length_a                   14.3520(2)
_cell_length_b                   15.5560(4)
_cell_length_c                   16.9920(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3292.07(13)
_computing_cell_refinement       Denzo
_computing_data_collection       Collect
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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    0.0436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15174
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.298
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1256
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.7780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                12080
_reflns_number_total             15174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051400wsi20051010_112930_1.cif
_cod_data_source_block           mk148
_cod_original_cell_volume        3292.07(12)
_cod_database_code               4310014