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_4078653
_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         'C26 H30 Cl2 Si2 Ti'
_chemical_formula_sum            'C26 H30 Cl2 Si2 Ti'
_chemical_formula_weight         517.48
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2693(3)
_cell_length_b                   18.6775(4)
_cell_length_c                   20.5498(4)
_cell_measurement_reflns_used    11234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0689
_cell_measurement_theta_min      2.8397
_cell_volume                     5093.01(19)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)

(compiled Jan 20 2011,15:58:25)

;
_computing_data_collection
;

CrysAlisPro, Agilent Technologies,

Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)

(compiled Jan 20 2011,15:58:25)

;
_computing_data_reduction
;

CrysAlisPro, Agilent Technologies,

Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)

(compiled Jan 20 2011,15:58:25)

;
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34736
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,

Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)

(compiled Jan 20 2011,15:58:25)

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    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.3139
_exptl_crystal_size_mid          0.2082
_exptl_crystal_size_min          0.1456
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0262P)^2^+3.2059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4632
_reflns_number_total             5585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300227h_si_002.cif
_cod_data_source_block           tac146(4a)
_cod_depositor_comments
'Adding full bibliography for 4078652--4078653.cif.'
_cod_database_code               4078653