Maleimide-functionalized organometallic ruthenium anticancer agents for the delivery of cytotoxic moieties to the tumour tissue
Muhammad Hanif; Alexey A. Nazarov; Anton Legin; Michael Groessl; Vladimir B. Arion; Michael A. Jakupec; Yuri O. Tsybin; Paul Dyson; Bernhard K. Keppler; Christian G. Hartinger; Chem.Commun. 48 (2012) 1475–; doi:10.1039/c1cc14713g

data_7107276
_publ_section_title
;
 Maleimide-functionalized organometallic ruthenium anticancer agents for
 the delivery of cytotoxic moieties to the tumour tissue
;
_journal_name_full               Chem.Commun.
_journal_page_first              1475
_journal_paper_doi               10.1039/c1cc14713g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C17 H21 Cl2 N4 O2 P Ru, C H4 O'
_chemical_formula_sum            'C18 H25 Cl2 N4 O3 P Ru'
_chemical_formula_weight         548.36
_chemical_name_systematic
;
Dichlorido(hapto^6^-N-benzylmaleimide)(1,3,5-triaza-7-phospha-
tricyclo[3.3.1.1]decane)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                 99.589(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2423(7)
_cell_length_b                   11.6629(6)
_cell_length_c                   13.1191(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.27
_cell_volume                     2148.72(18)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            107474
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.4183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0483P)^2^+2.4453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4440
_reflns_number_total             5194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14713g.txt
_cod_data_source_block           MUHA081
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7107276