First insights into the novel class of organometallic compounds bearing a bidentate selenopyridone coordination motif: Synthesis, characterization, stability and biological investigations
Harringer, Sophia; Matzinger, Manuel; Gajic, Natalie; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.; Inorganica Chimica Acta 513 (2020) 119919–; doi:10.1016/j.ica.2020.119919

data_1564002
_publ_section_title
;
 First insights into the novel class of organometallic compounds bearing a
 bidentate selenopyridone coordination motif: Synthesis, characterization,
 stability and biological investigations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119919
_journal_paper_doi               10.1016/j.ica.2020.119919
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety
'C46 H54 Ir2 N2 O2 Se2, 2(Cl), C H2 Cl2'
_chemical_formula_sum            'C47 H56 Cl4 Ir2 N2 O2 Se2'
_chemical_formula_weight         1365.06
_chemical_name_systematic
;
Chlorido[1,2-dimethyl-3-oxo-\kO-pyridine-4(1H)-selonato-
\kSe](\h5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III) 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90
_cell_angle_beta                 101.6192(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9231(4)
_cell_length_b                   16.3404(4)
_cell_length_c                   23.6648(8)
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      30.003
_cell_measurement_theta_min      2.643
_cell_volume                     5652.4(3)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            127235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.214
_exptl_absorpt_correction_T_max  0.6477
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0746 before and 0.0518 after correction. 
The Ratio of minimum to maximum transmission is 0.7374. 
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         16543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+15.9234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14414
_reflns_number_total             16543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-513-119919__5_.cif
_cod_data_source_block           soharap06_p2c
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         682.53
_cod_original_formula_moiety
'0.5(C46 H54 Ir2 N2 O2 Se2), Cl, 0.5(C H2 Cl2)'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C23.50 H28 Cl2 Ir N O Se'
_cod_database_code               1564002
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.370