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_7712740
_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         'C42 H38 F10 Ir1 N6 O6 P1'
_chemical_formula_sum            'C47 H44 F6 Ir N6 O9 P'
_chemical_formula_weight         1174.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-11-18T12:41:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-12-20 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.189(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1184(5)
_cell_length_b                   30.6557(17)
_cell_length_c                   13.7608(8)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.97
_cell_measurement_wavelength     0.71076
_cell_volume                     4642.4(4)
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_collection       'Bruker APEX2 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-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.02861
_diffrn_orient_matrix_UB_12      -0.016366
_diffrn_orient_matrix_UB_13      -0.061843
_diffrn_orient_matrix_UB_21      -0.005935
_diffrn_orient_matrix_UB_22      0.027998
_diffrn_orient_matrix_UB_23      -0.037669
_diffrn_orient_matrix_UB_31      0.086042
_diffrn_orient_matrix_UB_32      -0.003511
_diffrn_orient_matrix_UB_33      -0.012117
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            314397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.867
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.579
_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    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2344
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.53
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10231
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+18.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0
_reflns_number_gt                10036
_reflns_number_total             10231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00028a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712740
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.774
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52779
_shelx_hkl_checksum              93120