Highly Antiproliferative Ruthenium(II) and Osmium(II) Arene Complexes with Paullone-Derived Ligands
Schmid, Wolfgang F.; John, Roland O.; Arion, Vladimir B.; Jakupec, Michael A.; Keppler, Bernhard K.; Organometallics 26 (2007) 6643–; doi:10.1021/om700813c

data_4074009
_publ_section_title
;
 Highly Antiproliferative Ruthenium(II) and Osmium(II) Arene Complexes
 with Paullone-Derived Ligands
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6643
_journal_paper_doi               10.1021/om700813c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C24 H22 Br N5 O5'
_chemical_formula_weight         540.38
_chemical_name_systematic
; 
N-(9-bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-yliden-N'-
2-hydroxybenzylidene)azinium nitrate methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                71.806(6)
_cell_angle_beta                 76.420(6)
_cell_angle_gamma                88.703(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0821(8)
_cell_length_b                   10.9265(9)
_cell_length_c                   12.4005(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1134.65(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            25087
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0422P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                5489
_reflns_number_total             6650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700813c-file001.cif
_cod_data_source_block           wosc279(HL1.HNO3.CH3OH)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074009