Synthesis and Cytotoxicity Studies of Silyl-Substituted Titanocene Dichloride Derivatives
Deally, Anthony; Hackenberg, Frauke; Lally, Grainne; Müller-Bunz, Helge; Tacke, Matthias; Organometallics 31 (2012) 5782–; doi:10.1021/om300227h

data_4078652
_publ_section_title
;
 Synthesis and Cytotoxicity Studies of Silyl-Substituted Titanocene
 Dichloride Derivatives
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              5782
_journal_paper_doi               10.1021/om300227h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C28 H34 Cl2 O2 Si2 Ti'
_chemical_formula_sum            'C28 H34 Cl2 O2 Si2 Ti'
_chemical_formula_weight         577.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.4316(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.1091(4)
_cell_length_b                   6.80307(8)
_cell_length_c                   31.1056(4)
_cell_measurement_reflns_used    11162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.3599
_cell_measurement_theta_min      3.3238
_cell_volume                     5622.85(13)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23610
_diffrn_reflns_theta_full        62.45
_diffrn_reflns_theta_max         62.45
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    5.331
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1875
_exptl_crystal_size_mid          0.1285
_exptl_crystal_size_min          0.0273
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+2.8463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                3830
_reflns_number_total             4461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300227h_si_002.cif
_cod_data_source_block           tac106(4b)
_cod_depositor_comments
'Adding full bibliography for 4078652--4078653.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4078652