Crystal structure of bis(2-(2,6-diisopropyl-phenylamino)-6-(2,4,6- triisopropylphenyl)-pyridinium) hexachlorotitanate(IV) toluene solvate, (C~32~H~45~N~2~)~2~[TiCl~6~] · C~7~H~8~
Dietel, Anna M.; Irrgang, Torsten; Glatz, Germund; Karthikeyan, Sangeetha; Kempe, Rhett; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 284–286; doi:

data_8102163
_publ_section_title
;
Crystal structure of bis(2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-
triisopropylphenyl)-pyridinium) hexachlorotitanate(IV) toluene solvate, 
(C~32~H~45~N~2~)~2~[TiCl~6~] &#x00B7; C~7~H~8~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              284
_journal_page_last               286
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '(C32H45N2)2[TiCl6] &#x00B7; C7H8'
_chemical_formula_sum            'C71 H98 Cl6 N4 Ti'
_chemical_formula_weight         1268.09
_chemical_name_systematic
;
bis(2-(2,6-diisopropyl-phenylamino)-6-(2,4,6-triisopropylphenyl)-pyridinium) 
hexachloro-titanate(IV) toluene 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                 103.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.273(3)
_cell_length_b                   14.778(3)
_cell_length_c                   16.970(3)
_cell_measurement_reflns_used    46817
_cell_measurement_temperature    193(2)
_cell_volume                     3484.7(13)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega
_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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46817
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          1.600
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.2157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                4259
_reflns_number_total             6754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2063.cff
_cod_data_source_block           k037
_cod_original_cell_volume        3484.7(12)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102163
_cell_measurement_2theta_min     2.41
_cell_measurement_2theta_max     52.35