Halide titanium(IV) Schiff base complexes; fluoride and bromide derivatives and evidence for a new seven-coordinate chloride intermediate
Coles, Simon J.; Hursthouse, Michael B.; Kelly, David G.; Toner, Andrew J.; Walker, Neil M.; Journal of the Chemical Society, Dalton Transactions  (1998) 3489–; doi:10.1039/a805764h

data_7027024
_publ_section_title
;
 Halide titanium(IV) Schiff base complexes; fluoride and bromide
 derivatives and evidence for a new seven-coordinate chloride intermediate
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3489
_journal_paper_doi               10.1039/a805764h
_journal_year                    1998
_chemical_formula_sum            'C16 H14 F2 N2 O2 Ti'
_chemical_formula_weight         352.19
_chemical_name_common            TiF2(salen)
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.733(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.285(2)
_cell_length_b                   8.881(3)
_cell_length_c                   12.3799(11)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150(2)
_cell_volume                     1478.3(6)
_computing_cell_refinement       'refine algorith in MADNES'
_computing_data_collection       'MADNES (Pflugrath 1989)'
_computing_data_reduction        ABSURD
_computing_molecular_graphics    SNOOPI
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST TV Area detector'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4608
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.959
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'Riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0750
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          1746
_reflns_number_total             2139
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805764hsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027024