Titanium Imido Complexes with Tetradentate Schiff Base Ligands
Jacqueline M. McInnes; Daniel Swallow; Alexander J. Blake; Philip Mountford; Inorganic Chemistry 37 (1998) 5970–5977; doi:10.1021/ic9806986

data_4323171
_publ_contact_author
;
 Dr P. Mountford           
 Department of Chemistry
 The University of Nottingham
 University Park
 Nottingham
 NG7 2RD
;
_publ_contact_author_email       Philip.Mountford@nott.ac.uk
_publ_contact_author_fax         '+44 115 951 3563'
_publ_contact_author_phone       '+44 115 951 3513'
_publ_section_title
;
 Titanium Imido Complexes with Tetradentate Schiff Base Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5970
_journal_page_last               5977
_journal_paper_doi               10.1021/ic9806986
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source
;
 Na2[Et2salen] + [Ti(N-2,6-C6H3Me2)Cl2(py)3]
;
_chemical_formula_moiety         ' C28 H31 N3 O2 Ti'
_chemical_formula_sum            'C28 H31 N3 O2 Ti'
_chemical_formula_weight         489.46
_chemical_melting_point          ?
_chemical_name_systematic
;
 [Ti(N-2,6-C6H3Me2)(Et2salen)]
;
_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   'Fourier difference syntheses'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.352(12)
_cell_angle_beta                 102.59(2)
_cell_angle_gamma                104.96(2)
_cell_formula_units_Z            4
_cell_length_a                   12.216(4)
_cell_length_b                   12.312(11)
_cell_length_c                   17.246(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      12.6
_cell_volume                     2440(2)
_computing_cell_refinement       'STADI4 (Stoe & Cie 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie 1995a)'
_computing_data_reduction
;
X-RED (Stoe & Cie, 1995b)
CRYSTALS (Watkin et al, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'STOE STADI4 4-circle diffractometer '
_diffrn_measurement_method
; Scan width (omega) = 1.20 - 1.64, scan ratio theta:omega = 1.00
  I(Net) and sigma(I) from profile fitting (Clegg, 1981)
;
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_radiation_detector       'NaI(Tl) scintillation counter'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  90
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8617
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        'variation +/- 6.1'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_correction_T_min  0.8531
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular tablet'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.66
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0641
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           blocked
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7011
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         0.020629
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebychev polynomial'
_refine_ls_wR_factor_obs         0.0664
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_observed          7011
_reflns_number_total             8607
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic9806986_2.cif
_cod_data_source_block           COMPOUND_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2440.3(8)
_cod_original_formula_sum        ' C28 H31 N3 O2 Ti'
_cod_database_code               4323171