Cyclometalated Ir(III) complexes incorporating photoactive anthracene-based ligand: syntheses, crystal structures and luminescence switching by light irradiation
Gao, Tao-Bao; Qu, Zhong-Ze; Tang, Zhe; Cao, Deng-Ke; Dalton Trans.  (2017) –; doi:10.1039/C7DT02967E

data_7044457
_publ_section_title
;
 Cyclometalated Ir(III) complexes incorporating photoactive
 anthracene-based ligand: syntheses, crystal structures and luminescence
 switching by light irradiation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02967E
_journal_year                    2017
_chemical_formula_moiety         'C49 H28 F4 Ir N6, F6 P, 2(C H4 O)'
_chemical_formula_sum            'C51 H36 F10 Ir N6 O2 P'
_chemical_formula_weight         1178.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-05 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                62.6040(10)
_cell_angle_beta                 80.330(2)
_cell_angle_gamma                89.6920(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1588(7)
_cell_length_b                   16.8364(13)
_cell_length_c                   17.1146(13)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.986
_cell_measurement_theta_min      2.416
_cell_volume                     2302.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7198
_reflns_number_total             8960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02967e2.cif
_cod_data_source_block           2
_cod_database_code               7044457
_shelxl_version_number           2014/6
_shelx_res_checksum              6427