Highly selective visible light-induced Ti-O bond splitting in an ansa-titanocene dihydroxido complex
Christian Godemann; Laura Dura; Dirk Hollmann; Kathleen Grabow; Ursula Bentrup; Haijun Jiao; Axel Schulz; Angelika Bruckner; Torsten Beweries; Chem.Commun. 51 (2015) 3065–; doi:10.1039/C4cc09733E

data_7116502
_publ_section_title
;
 Highly selective visible light-induced Ti-O bond splitting in an
 ansa-titanocene dihydroxido complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              3065
_journal_paper_doi               10.1039/C4cc09733E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C70 H90 N2 O8 Si4 Ti2'
_chemical_formula_weight         1295.60
_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           SHELXL-97
_audit_update_record
;
2014-07-01 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                74.190(3)
_cell_angle_beta                 89.420(3)
_cell_angle_gamma                75.231(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0526(16)
_cell_length_b                   11.8019(18)
_cell_length_c                   14.793(2)
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.41
_cell_volume                     1629.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31473
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0465P)^2^+0.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                5813
_reflns_number_total             7875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09733e2.cif
_cod_data_source_block           ax0564
_cod_original_cell_volume        1629.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116502