Titanocene Difluorides with Improved Cytotoxic Activity
Silvia Eger; Timo A. Immel; James Claffey; Helge Müller-Bunz; Matthias Tacke; Ulrich Groth; Thomas Huhn; Inorganic Chemistry 49 (2010) 1292–1294; doi:10.1021/ic9022163

data_4314876
_publ_contact_author_address
;Universit\"at Konstanz 
Fachbereich Chemie
D-78457 Konstanz
;
_publ_contact_author_email       thomas.huhn@uni-konstanz.de
_publ_contact_author_fax         +49-7531-884424
_publ_contact_author_name        'Thomas Huhn'
_publ_section_title
;
 Titanocene Difluorides with Improved Cytotoxic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1292
_journal_page_last               1294
_journal_paper_doi               10.1021/ic9022163
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C26 H26 F2 O2 Ti'
_chemical_formula_weight         456.37
_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                 109.766(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.642(5)
_cell_length_b                   5.7514(10)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    7328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.85
_cell_volume                     2117.0(7)
_computing_cell_refinement       'Bruker SMART'
_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_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11116
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.36
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.722
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0954
_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^)+(0.0337P)^2^+52.1285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                3069
_reflns_number_total             3227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9022163_si_001_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2117.0(6)
_cod_database_code               4314876