Titanium N-heterocyclic carbene complexes incorporating an imidazolium-linked bis(phenol)Electronic supplementary information (ESI) available: full experimental, NMR and analytical data. See http://www.rsc.org/suppdata/cc/b3/b305745c/
Aihara, Hidenori; Matsuo, Tsukasa; Kawaguchi, Hiroyuki; Chemical Communications  (2003) 2204–; doi:10.1039/b305745c

data_7113836
_publ_section_title
;
 Titanium N-heterocyclic carbene complexes incorporating an
 imidazolium-linked bis(phenol)Electronic supplementary information (ESI)
 available: full experimental, NMR and analytical data. See
 http://www.rsc.org/suppdata/cc/b3/b305745c/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              2204
_journal_paper_doi               10.1039/b305745c
_journal_year                    2003
_chemical_formula_moiety         'C47 H74 Cl2 N2 O5.50 Ti '
_chemical_formula_sum            'C47 H74 Cl2 N2 O5.5 Ti'
_chemical_formula_weight         873.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.243(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.50(1)
_cell_length_b                   16.089(9)
_cell_length_c                   18.50(1)
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4833(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.191
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38462
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.30
_refine_diff_density_min         -2.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6301
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2850
_reflns_number_gt                3039
_reflns_number_total             11042
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b305745c.txt
_cod_data_source_block           Ti(L)Cl2(thf)
_cod_original_cell_volume        4834(4)
_cod_original_formula_sum        'C47 H74 Cl2 N2 O5.50 Ti '
_cod_database_code               7113836