Organometallic Titanocene-Gold Compounds as Potential Chemotherapeutics in Renal Cancer. Study of their Protein Kinase Inhibitory Properties.
Fernández-Gallardo, Jacob; Elie, Benelita T.; Sulzmaier, Florian J.; Sanaú, Mercedes; Ramos, Joe W.; Contel, María; Organometallics 33 (2014) 6669–6681; doi:10.1021/om500965k

data_4084596
_publ_section_title
;
 Organometallic Titanocene-Gold Compounds as Potential Chemotherapeutics
 in Renal Cancer. Study of their Protein Kinase Inhibitory Properties.
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6669
_journal_page_last               6681
_journal_paper_doi               10.1021/om500965k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C40 H36 Au2 Cl8 O4 P2 Ti'
_chemical_formula_weight         1368.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.15(3)
_cell_angle_beta                 80.48(3)
_cell_angle_gamma                79.55(3)
_cell_formula_units_Z            2
_cell_length_a                   10.298(2)
_cell_length_b                   14.924(3)
_cell_length_c                   15.579(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2315.8(8)
_computing_cell_refinement       'Denzo and Scalepack(Otwinowski & Minor1997)'
_computing_data_collection       'Collect(Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo and Scalepack(Otwinowski & Minor1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
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_exptl_absorpt_coefficient_mu    7.057
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1089
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_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^)+(0.0644P)^2^+16.1436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                4145
_reflns_number_total             6368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500965k_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4084596.cif.'
_cod_original_cell_volume        2315.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084596