On the antitumor properties of novel cyclometalated benzimidazole Ru(II), Ir(III) and Rh(III) complexes
Gorakh S. Yellol; Antonio Donaire; Jyoti G. Yellol; Vera Vasylyeva; Christoph Janiak; Jose Ruiz; Chem.Commun. 49 (2013) 11533–; doi:10.1039/c3cc46239k

data_7110099
_publ_section_title
;
 On the antitumor properties of novel cyclometalated benzimidazole Ru(II),
 Ir(III) and Rh(III) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11533
_journal_paper_doi               10.1039/c3cc46239k
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H34 Cl Ir N2 O2'
_chemical_formula_sum            'C29 H34 Cl Ir N2 O2'
_chemical_formula_weight         670.25
_chemical_name_systematic
; 
(\h^5^pentamethylcyclopentadienyl)-
(methyl 1-butyl-2-phenyl-benzimidazole carboxylate-\kC,N)-
chlorido-iridium(III) 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1557(7)
_cell_length_b                   14.0158(8)
_cell_length_c                   15.6731(9)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      65.95
_cell_measurement_theta_min      4.23
_cell_volume                     2670.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13015
_diffrn_reflns_theta_full        65.95
_diffrn_reflns_theta_max         65.95
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    10.819
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0389P)^2^+0.2934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4138
_reflns_number_total             4312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46239k.txt
_cod_data_source_block           p212121
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7110099