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_4074010
_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 Ru'
_chemical_formula_weight         797.57
_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]chlororuthenium(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                 90.076(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0237(9)
_cell_length_b                   11.0373(7)
_cell_length_c                   13.7107(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1668.2(2)
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0650
_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            32703
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.8354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     434
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                5132
_reflns_number_total             5975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700813c-file002.cif
_cod_data_source_block           wosc354(1a.C2H5OH)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4074010