Pseudo-halide derivatives of titanocene: synthesis and cytotoxicity studies.
Claffey, James; Deally, Anthony; Gleeson, Brendan; Hogan, Megan; Méndez, Luis Miguel Menéndez; Müller-Bunz, Helge; Patil, Siddappa; Wallis, Denise; Tacke, Matthias; Metallomics : integrated biometal science 1 (2009) 511–517; doi:10.1039/b911753a

data_1515948
_publ_section_title
;
 Pseudo-halide derivatives of titanocene: synthesis and cytotoxicity
 studies.
;
_journal_issue                   6
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              511
_journal_page_last               517
_journal_paper_doi               10.1039/b911753a
_journal_volume                  1
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H26 N2 O4 Ti'
_chemical_formula_sum            'C28 H26 N2 O4 Ti'
_chemical_formula_weight         502.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.110(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.394(2)
_cell_length_b                   7.3361(7)
_cell_length_c                   6.3130(6)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.89
_cell_volume                     1164.31(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.967
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12207
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.8670
_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 0.043 before and 0.027 after
correction. The Ratio of minimum to maximum transmission is 0.877624.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.048(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3261
_reflns_number_total             3346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b911753a.txt
_cod_data_source_block           tac62(2b)
_cod_original_cell_volume        1164.32(19)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1515948