Synthesis and Preliminary Cytotoxicity Studies of Achiral Indolyl-Substituted Titanocenes
Hogan, Megan; Gleeson, Brendan; Tacke, Matthias; Organometallics 29 (2010) 1032–; doi:10.1021/om901031m

data_4067609
_publ_section_title
;
 Synthesis and Preliminary Cytotoxicity Studies of Achiral
 Indolyl-Substituted Titanocenes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1032
_journal_paper_doi               10.1021/om901031m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H32 N2 O2 Cl2 Ti'
_chemical_formula_sum            'C32 H32 Cl2 N2 O2 Ti'
_chemical_formula_weight         595.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.509(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.193(2)
_cell_length_b                   22.650(3)
_cell_length_c                   6.7549(7)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.24
_cell_volume                     2782.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32410
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.7425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
 R(int) for selected reflections was 0.053 before and 0.020 after 
 correction. The Ratio of minimum to maximum transmission is 0.762501. 
 The \l/2 correction factor is 0.0015 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0678P)^2^+1.6463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                7129
_reflns_number_total             8462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om901031m_si_001.cif
_cod_data_source_block           tac78
_cod_original_cell_volume        2782.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H32 N2 O2 Cl2 Ti'
_cod_database_code               4067609