Stepwise substitution of N,N-di-isopropylcarbamato groups of Ti(O2CNiPr2)4 by triphenylsilanol leading from eight- to six- and four-co-ordinated titanium(IV)
Daniela Belli Dell'Amico; Fausto Calderazzo; Sandra Ianelli; Luca Labella; Fabio Marchetti; Giancarlo Pelizzi; J. Chem. Soc., Dalton Trans.  (2000) 4339–4342; doi:10.1039/b005114o

data_7010021
_publ_section_title
;
 Stepwise substitution of N,N-di-isopropylcarbamato groups of
 Ti(O2CNiPr2)4 by triphenylsilanol leading from eight- to six- and
 four-co-ordinated titanium(IV)
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4339
_journal_page_last               4342
_journal_paper_doi               10.1039/b005114o
_journal_year                    2000
_chemical_formula_moiety         (iPr2NCOO)4Ti
_chemical_formula_sum            'C28 H56 N4 O8 Ti'
_chemical_formula_weight         624.67
_chemical_name_systematic
; 

 Tetrakis-(N,N-diisopropylcarbamato)titanium(iv)

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     'molecular replacement'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.589(2)
_cell_length_b                   21.768(4)
_cell_length_c                   14.617(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      10.99
_cell_volume                     3696.1(13)
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'molecular replacement'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.323
_diffrn_measured_fraction_theta_max 0.323
_diffrn_measurement_device_type  'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2100
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.05
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.631
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.631
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                1999
_reflns_number_total             6934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005114o.txt
_cod_data_source_block           ti4carbs1
_cod_original_cell_volume        3696(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010021