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_1505024
_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            'C68 H58 B Cl N4 Ru'
_chemical_formula_weight         1078.51
_chemical_name_common            p-CymRuCl2(anthraimid)
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.835(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6994(5)
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_cell_measurement_reflns_used    7645
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.53545
_cell_measurement_theta_min      2.226545
_cell_volume                     5374.4(5)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_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      140(2)
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_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9130
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_exptl_absorpt_process_details
;
R.H. blessing, acta cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.33
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9169
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0369
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_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_code               1505024