Titanium(IV) Alkoxy-N-heterocyclic Carbenes: Structural Preferences of Alkoxide and Bromide Adducts
Mungur, Shaheed A.; Blake, Alexander J.; Wilson, Claire; McMaster, Jonathan; Arnold, Polly L.; Organometallics 25 (2006) 1861–; doi:10.1021/om0508839

data_4074789
_publ_section_title
;
 Titanium(IV) Alkoxy-N-heterocyclic Carbenes:&#x00A0; Structural
 Preferences of Alkoxide and Bromide Adducts
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1861
_journal_paper_doi               10.1021/om0508839
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24.5 H49 Br N4 O2.5 Ti'
_chemical_formula_weight         567.49
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                86.068(2)
_cell_angle_beta                 78.108(2)
_cell_angle_gamma                70.852(2)
_cell_formula_units_Z            4
_cell_length_a                   11.9167(12)
_cell_length_b                   16.839(2)
_cell_length_c                   17.300(2)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.4
_cell_volume                     3209.1(6)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.079
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22778
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS v2.03; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.55
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11241
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.091P)^2^+6.321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.166
_refine_ls_wR_factor_ref         0.191
_reflns_number_gt                7386
_reflns_number_total             11241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0508839si20051014_065800.cif
_cod_data_source_block           tiiprn_compounds_3_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3209.1(10)
_cod_original_formula_sum        'C24.50 H49 Br N4 O2.50 Ti'
_cod_database_code               4074789