Bis(pentalene)di-titanium: a bent double-sandwich complex with a very short Ti-Ti bond
Alexander F. R. Kilpatrick; Jennifer C. Green; F. Geoffrey N. Cloke; Nikolaos Tsoureas; Chem.Commun. 49 (2013) 9434–; doi:10.1039/c3cc45187a

data_7109844
_publ_section_title
;
 Bis(pentalene)di-titanium: a bent double-sandwich complex with a very
 short Ti-Ti bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              9434
_journal_paper_doi               10.1039/c3cc45187a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C52 H92 Si4 Ti2'
_chemical_formula_sum            'C52 H92 Si4 Ti2'
_chemical_formula_weight         925.42
_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
_cell_angle_alpha                95.75(6)
_cell_angle_beta                 103.67(7)
_cell_angle_gamma                119.44(3)
_cell_formula_units_Z            2
_cell_length_a                   13.055(7)
_cell_length_b                   13.064(5)
_cell_length_c                   19.698(10)
_cell_measurement_reflns_used    5867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.7
_cell_volume                     2748(3)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b18 (Rigaku, 20112)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b18 (Rigaku, 20112)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b18 (Rigaku, 20112)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28563
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+7.6301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                7634
_reflns_number_total             9280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45187a.txt
_cod_data_source_block           2012ncs0911a
_cod_original_cell_volume        2749(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109844