Ruthenium Complexes of Analogues of the Antitumor Antibiotic Streptonigrin
Pia I. Anderberg; Margaret M. Harding; Ian J. Luck; Peter Turner; Inorganic Chemistry 41 (2002) 1365–1371; doi:10.1021/ic010876m

data_4317700
_publ_contact_author_address
;
  School of Chemistry, University of Sydney, N.S.W. 2006, Australia
;
_publ_contact_author_email       m.harding@chem.usyd.edu.au
_publ_contact_author_fax         61-2-9351-3329
_publ_contact_author_name        'Margaret M. Harding'
_publ_contact_author_phone       61-2-9351-2745
_publ_section_title
;
 Ruthenium Complexes of Analogues of the Antitumor Antibiotic
 Streptonigrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1365
_journal_page_last               1371
_journal_paper_doi               10.1021/ic010876m
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C16 H12 Cl2 N2 O6 Ru'
_chemical_formula_weight         500.25
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.780(4)
_cell_angle_beta                 100.158(4)
_cell_angle_gamma                100.539(4)
_cell_formula_units_Z            2
_cell_length_a                   8.917(2)
_cell_length_b                   13.569(3)
_cell_length_c                   7.827(2)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.115
_cell_measurement_theta_min      2.658
_cell_volume                     911.7(4)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9265
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.001
_diffrn_standards_number         155
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.91428
_exptl_absorpt_correction_T_min  0.58659
_exptl_absorpt_correction_type   'numerical and empirical'
_exptl_absorpt_process_details
;
   Gaussian (XPREP, Bruker 1995) and SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0303P)^2^+0.2564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                3890
_reflns_number_total             4153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010876m.cif
_cod_data_source_block           mmh23
_cod_original_cell_volume        911.6(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4317700