A four coordinate parent imide via a titanium nitridyl
Ba L. Tran; Marlena P. Washington; Xinfeng Gao; Maren Pink; Daniel J. Mindiola; Chem. Commun. 48 (2012) 1529–; doi:10.1039/c1cc14574f

data_7107267
_publ_section_title
;
 A four coordinate parent imide via a titanium nitridyl
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              1529
_journal_paper_doi               10.1039/c1cc14574f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C43 H56 N4 Ti'
_chemical_formula_sum            'C43 H56 N4 Ti'
_chemical_formula_weight         676.82
_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'
_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                 115.276(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7466(9)
_cell_length_b                   28.974(2)
_cell_length_c                   12.3682(9)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      0.82
_cell_volume                     3806.5(5)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2009)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2009)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'diamond 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            85507
_diffrn_reflns_theta_full        18.54
_diffrn_reflns_theta_max         18.54
_diffrn_reflns_theta_min         0.82
_diffrn_source                   synchrotron
_diffrn_source_type              'APS beamline 15-ID'
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         14417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                9323
_reflns_number_total             14417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14574f.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107267