Simple fluorene oxadiazole-based Ir(iii) complexes with AIPE properties: synthesis, explosive detection and electroluminescence studies.
Liu, Jia-Wei; Xu, Ya-Nan; Qin, Chun-Yan; Wang, Zi-Ning; Wu, Cong-Jin; Li, Yong-Hua; Wang, Shi; Zhang, Kenneth Yin; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13305–13314; doi:10.1039/c9dt02751c

data_7700869
_publ_section_title
;
 Simple fluorene oxadiazole-based Ir(iii) complexes with AIPE properties:
 synthesis, explosive detection and electroluminescence studies.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13305
_journal_page_last               13314
_journal_paper_doi               10.1039/c9dt02751c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C62 H58 Ir N5 O4'
_chemical_formula_weight         1129.33
_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-2014/7
_audit_update_record
;
2019-01-14 deposited with the CCDC.    2019-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                64.615(7)
_cell_angle_beta                 76.626(9)
_cell_angle_gamma                61.703(8)
_cell_formula_units_Z            2
_cell_length_a                   15.139(6)
_cell_length_b                   15.844(6)
_cell_length_c                   16.702(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3185(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_number            10928
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.350
_exptl_absorpt_coefficient_mu    2.140
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1148
_refine_diff_density_max         2.941
_refine_diff_density_min         -3.288
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+0.8262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8053
_reflns_number_total             10928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02751c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7700869.cif.'
_cod_database_code               7700869
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              94066