Formate complexes of titanium(iv) supported by a triamido-amine ligand.
Paparo, A.; van Krüchten, F D; Spaniol, T. P.; Okuda, J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3530–3537; doi:10.1039/c7dt04859a

data_7045503
_publ_section_title
;
 Formate complexes of titanium(iv) supported by a triamido-amine ligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3530
_journal_page_last               3537
_journal_paper_doi               10.1039/c7dt04859a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H12 B Cl8, C20 H44 N5 Si3 Ti'
_chemical_formula_sum            'C44 H56 B Cl8 N5 Si3 Ti'
_chemical_formula_weight         1081.51
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                94.240(2)
_cell_angle_beta                 92.638(3)
_cell_angle_gamma                92.916(3)
_cell_formula_units_Z            4
_cell_length_a                   16.8069(18)
_cell_length_b                   17.8453(19)
_cell_length_c                   17.9679(19)
_cell_measurement_reflns_used    3182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.29
_cell_volume                     5360.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.553
_diffrn_reflns_theta_min         1.138
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2240
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichlorobenzene, n-pentane'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         22235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13949
_reflns_number_total             22235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04859a2.cif
_cod_data_source_block           6py
_cod_depositor_comments
'Adding full bibliography for 7045502--7045506.cif.'
_cod_database_code               7045503
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2013-4
_shelx_res_checksum              68583