Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.
Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.; Journal of medicinal chemistry 50 (2007) 2166–2175; doi:10.1021/jm070039f

data_1505026
_publ_section_title
;
 Development of ruthenium antitumor drugs that overcome multidrug
 resistance mechanisms.
;
_journal_issue                   9
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              2166
_journal_page_last               2175
_journal_paper_doi               10.1021/jm070039f
_journal_volume                  50
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C35 H37 Cl2 N3 O4 Ru'
_chemical_formula_weight         735.65
_chemical_name_common            p-CymRuCl2(phenoxbenzimid).EtOAc
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 102.445(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   14.916(5)
_cell_length_c                   17.958(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.145
_cell_measurement_theta_min      3.307
_cell_volume                     3310.9(16)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Hooft, 2000) '
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'ORTEPIII for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KappaCCD w/ApexII CCD'
_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  0.1612
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44619
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.768399
_exptl_absorpt_correction_T_min  0.768399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2.03 (Bruker, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_diff_density_max         0.707
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5826
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0000P)^2^+20.1208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                3640
_reflns_number_total             5826
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            jm070039fsi20070111_083313.cif
_cod_data_source_block           pd358
_cod_original_cell_volume        3310.9(15)
_cod_database_code               1505026