Structure, Bonding, and Reactivity of Ti and Zr Amidate Complexes: DFT and X-Ray Crystallographic Studies
Robert K. Thomson; Federico E. Zahariev; Zhe Zhang; Brian O. Patrick; Yan Alexander Wang; Laurel L. Schafer; Inorganic Chemistry 44 (2005) 8680–8689; doi:10.1021/ic0502980

data_4310036
_publ_section_title
;
Structure, Bonding, and Reactivity of Ti and Zr Amidate Complexes: DFT
and X-Ray Crystallographic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8680
_journal_page_last               8689
_journal_paper_doi               10.1021/ic0502980
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C38 H48 N4 O2 Ti '
_chemical_formula_sum            'C38 H48 N4 O2 Ti'
_chemical_formula_weight         640.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2003-07-10
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 114.821(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.407(1)
_cell_length_b                   9.8394(5)
_cell_length_c                   21.126(1)
_cell_measurement_reflns_used    22790
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.07
_cell_volume                     3472.8(3)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04040
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31182
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1234
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5764
_reflns_number_total             7739
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0502980si20050226_101848.cif
_cod_data_source_block           ls012/TiComplex_2
_cod_original_cell_volume        3472.9(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C38 H48 N4 O2 Ti '
_cod_database_code               4310036