Aqueous chemistry and antiproliferative activity of a pyrone-based phosphoramidate Ru(arene) anticancer agent.
Meier, Samuel M.; Novak, Maria S.; Kandioller, Wolfgang; Jakupec, Michael A.; Roller, Alexander; Keppler, Bernhard K.; Hartinger, Christian G.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9851–9855; doi:10.1039/c4dt00569d

data_7030810
_publ_section_title
;
 Aqueous chemistry and antiproliferative activity of a pyrone-based
 phosphoramidate Ru(arene) anticancer agent.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9851
_journal_page_last               9855
_journal_paper_doi               10.1039/c4dt00569d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H29 Cl N O6 P Ru'
_chemical_formula_sum            'C28 H29 Cl N O6 P Ru'
_chemical_formula_weight         643.01
_chemical_name_systematic
;
Chlorido(hapto^6^-p-cymene){5-oxo-2-((diphenylposhphoramido)methyl)-4H-pyronato}ruthenium(II)]
;
_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                 105.258(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.998(3)
_cell_length_b                   16.226(4)
_cell_length_c                   10.5737(18)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      2.51
_cell_volume                     2648.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.1618
_diffrn_reflns_av_sigmaI/netI    0.1311
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29877
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0783
_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^)+(0.0391P)^2^+2.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3180
_reflns_number_total             4760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00569d2.cif
_cod_data_source_block           elji055
_cod_depositor_comments          'Adding full bibliography for 7030810.cif.'
_cod_original_cell_volume        2647.9(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7030810