Tris(dimethylamido)bis(dimethylamine)titanium(IV) chloridobis(dimethylamine)[tris(pentafluorophenyl)boron‒amido][tris(pentafluorophenyl)boron‒nitrido]titanate(IV) toluene solvate
Mountford, Andrew J.; Lancaster, Simon J.; Coles, Simon J.; Acta Crystallographica Section C 63 (2007) m401–m404; doi:10.1107/S0108270107035238

data_2016156
_publ_section_title
;Tris(dimethylamido)bis(dimethylamine)titanium(IV)
 chloridobis(dimethylamine)[tris(pentafluorophenyl)boron--amido][tris(pentafluorophenyl)boron--nitrido]titanate(IV)
 toluene solvate
;
_journal_coeditor_code           GG3107
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m401
_journal_page_last               m404
_journal_paper_doi               10.1107/S0108270107035238
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
;[Ti (C2 H6 N)3 (C2 H7 N)2] [Ti (C18 B F15 N) (C18 H2 B F15 N) Cl (C2 H7 N)2]
 ,
C7 H8
;
_chemical_formula_moiety
'C10 H32 N5 Ti + , C40 H16 B2 Cl F30 N4 Ti - , C7 H8'
_chemical_formula_sum            'C114 H111 B4 Cl2 F60 N18 Ti4'
_chemical_formula_weight         3178.95
_chemical_name_common            'Compound (III)'
_chemical_name_systematic
;
Tris(dimethylamido)bis(dimethylamine)titanium(IV)
chlorido[tris(pentafluorophenyl)boron--amido]\
[tris(pentafluorophenyl)boron--nitrido]bis(dimethylamine)titanate(IV)
toluene solvate
;
_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           SHELXL97
_cell_angle_alpha                70.482(9)
_cell_angle_beta                 78.890(7)
_cell_angle_gamma                77.513(9)
_cell_formula_units_Z            1
_cell_length_a                   12.8980(12)
_cell_length_b                   14.5217(15)
_cell_length_c                   19.470(2)
_cell_measurement_reflns_used    40926
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3327.0(6)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
;
ORTEP-3 (Version 1.05; Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61684
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.8875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1603
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.537
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^+1.5269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                10096
_reflns_number_total             15240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3107.cif
_cod_data_source_block           III
_cod_original_cell_volume        3327.1(6)
_cod_database_code               2016156
_cod_database_fobs_code          2016156