A new family of luminescent Iridium Complexes: Synthesis, Optical and Cytotoxic Studies
Lalinde Peña, Elena; Millán-Fernández, Gonzalo; Nieddu, Mattia; López, Icíar; Larráyoz, Ignacio; Pichel, José García; Izquierdo, Cintia; Berenguer, Jesús R.; Dalton Transactions  (2023) –; doi:10.1039/D3DT00028A

data_7712739
_publ_section_title
;
 A new family of luminescent Iridium Complexes: Synthesis, Optical and
 Cytotoxic Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00028A
_journal_year                    2023
_chemical_formula_moiety         'C45 H41 Cl10 F4 Ir N6 O2'
_chemical_formula_sum            'C45 H41 Cl10 F4 Ir N6 O2'
_chemical_formula_weight         1320.6014
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-12-17T20:01:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-29 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.153(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.941(3)
_cell_length_b                   28.409(5)
_cell_length_c                   11.205(2)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    135.0(10)
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      2.868
_cell_measurement_wavelength     0.71073
_cell_volume                     5361.4(16)
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135.0(10)
_diffrn_detector                 'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.04675
_diffrn_orient_matrix_UB_12      0.015572
_diffrn_orient_matrix_UB_13      0.012527
_diffrn_orient_matrix_UB_21      0.010732
_diffrn_orient_matrix_UB_22      0.02927
_diffrn_orient_matrix_UB_23      -0.040955
_diffrn_orient_matrix_UB_31      -0.034993
_diffrn_orient_matrix_UB_32      -0.011826
_diffrn_orient_matrix_UB_33      -0.084868
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26187
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+3.5935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0
_reflns_number_gt                6123
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00028a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5361.5(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712739
_shelx_res_checksum              18782
_shelx_hkl_checksum              51009
_shelx_fab_checksum              20015