Redox-active tetrahydrosalen (salan) complexes of titanium.
Quiroz-Guzman, Mauricio; Oliver, Allen G.; Loza, Andrew J.; Brown, Seth N.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11458–11468; doi:10.1039/c1dt11228g

data_7017087
_publ_section_title
;
 Redox-active tetrahydrosalen (salan) complexes of titanium.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11458
_journal_page_last               11468
_journal_paper_doi               10.1039/c1dt11228g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C23 H28 Br2 N2 O5 Ti, 0.5 (C5 H10 O3), 0.5 (C H Cl3)'
_chemical_formula_sum            'C26 H33.5 Br2 Cl1.5 N2 O6.5 Ti'
_chemical_formula_weight         738.94
_chemical_name_common
'(Br{NMe}salan)Ti(OCH2C(CH3)2C(O)O) . 0.5 HOCH2C(CH3)2CO2H . 0.5 CHCl3'
_chemical_name_systematic
;
[N,N'-Dimethyl-N,N'-bis-(2-oxido-5-bromobenzyl)ethylenediamine](2,2-
dimethyl-3-oxidopropanoato)titanium(IV) hemi-hydroxypivalic acid hemi-
chloroform solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6784(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.9705(15)
_cell_length_b                   21.2780(16)
_cell_length_c                   14.1667(11)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.40
_cell_volume                     5951.0(8)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            87013
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.7646
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc.
Madison, WI USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2984
_exptl_crystal_recrystallization_method
;
Crystals formed in the mother liquor from the preparative
procedure after standing at -35 deg C.
;
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+7.0190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                9986
_reflns_number_total             12258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11228g.txt
_cod_data_source_block           twopiv
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C26 H33.50 Br2 Cl1.50 N2 O6.50 Ti'
_cod_database_code               7017087