Development of Organometallic Ruthenium−Arene Anticancer Drugs That Resist Hydrolysis
Ang, Wee Han; Daldini, Elisa; Scolaro, Claudine; Scopelliti, Rosario; Juillerat-Jeannerat, Lucienne; Dyson, Paul J.; Inorganic Chemistry 45 (2006) 9006–9013; doi:10.1021/ic061008y

data_4332877
_publ_section_title
;
 Development of Organometallic Ruthenium&#x2212;Arene Anticancer Drugs
 That Resist Hydrolysis
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9006
_journal_page_last               9013
_journal_paper_doi               10.1021/ic061008y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C18 H26 N3 O4 P Ru'
_chemical_formula_sum            'C18 H26 N3 O4 P Ru'
_chemical_formula_weight         480.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2523(5)
_cell_length_b                   11.2529(5)
_cell_length_c                   15.8614(8)
_cell_measurement_reflns_used    9078
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.8247
_cell_measurement_theta_min      2.2353
_cell_volume                     2008.39(16)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Crystal Impact DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SiR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12413
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                3327
_reflns_number_total             3529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061008ysup1.cif
_cod_data_source_block           pd326
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4332877