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_4323170
_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_formula_moiety         ' C52 H54 N6 O8 Ti2'
_chemical_formula_sum            'C52 H54 N6 O8 Ti2'
_chemical_formula_weight         986.86
_chemical_name_systematic
;
 [Ti(N-2,6-C6H3Me2){mu-(MeO)2salen}]2 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.270(20)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.902(5)
_cell_length_b                   12.411(4)
_cell_length_c                   21.068(5)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      13.4
_cell_volume                     4681(2)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997a)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997a)'
_computing_data_reduction
;
 X-RED (Stoe & Cie, 1997b)
 CRYSTALS (Watkin et al, 1996)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_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(2)
_diffrn_measurement_device       'STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 0.85 - 0.98, omega-theta scans
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_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  0.01
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4442
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        'random variation +/-  5 %'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0785
_refine_ls_hydrogen_treatment    'mixed isotropic and riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0336
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Chebychev polynomial'
_refine_ls_wR_factor_obs         0.0393
_reflns_d_resolution_high        0.841
_reflns_d_resolution_low         7.338
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_observed          3633
_reflns_number_total             4097
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic9806986_1.cif
_cod_data_source_block           COMPOUND_6
_cod_depositor_comments
;
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'.

'_atom_sites_solution_hydrogens' value 'difference maps' was changed
to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4680.9(15)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C52 H54 N6 O8 Ti2'
_cod_database_code               4323170