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_4074011
_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            'C35 H37 Br Cl2 N4 O2 Os'
_chemical_formula_weight         886.70
_chemical_name_systematic
; 
(hapto^6^-p-Cymene)[N-(9-bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-
kappaN-6-yl)-N'-kappaN-(2-hydroxybenzylidene)azine]chloroosmium(II) 
chloride ethanol solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.296(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0920(10)
_cell_length_b                   11.1604(8)
_cell_length_c                   13.9373(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1725.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1319
_diffrn_reflns_av_sigmaI/netI    0.1383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27716
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    5.046
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4195
_reflns_number_total             6062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700813c-file003.cif
_cod_data_source_block           wosc382(1b.C2H5OH)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4074011