Cyclometalated Iridium(III) Complexes Incorporating Aromatic Phosphonate Ligands: Syntheses, Structures, and Tunable Optical Properties.
Zeng, Dai; Yuan, Xiang-Ai; Liu, Jing-Cui; Li, Li; Wang, Lu-Ping; Qin, Ming-Feng; Bao, Song-Song; Ma, Jing; Zheng, Li-Min; ACS omega 4 (2019) 16543–16550; doi:10.1021/acsomega.9b02311

data_4516987
_publ_section_title
;
 Cyclometalated Iridium(III) Complexes Incorporating Aromatic Phosphonate
 Ligands: Syntheses, Structures, and Tunable Optical Properties.
;
_journal_issue                   15
_journal_name_full               'ACS omega'
_journal_page_first              16543
_journal_page_last               16550
_journal_paper_doi               10.1021/acsomega.9b02311
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C27 H17 F4 Ir N3 O3 P'
_chemical_formula_sum            'C27 H17 F4 Ir N3 O3 P'
_chemical_formula_weight         730.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.980(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.92(3)
_cell_length_b                   10.096(8)
_cell_length_c                   16.247(13)
_cell_measurement_reflns_used    5721
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      2.39
_cell_volume                     5533(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9687
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       Sheet-like
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+6.8198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4088
_reflns_number_total             4690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02311_si_003.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        5534(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516987
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.756
_shelxl_version_number           2013-4
_shelx_res_checksum              831
_shelx_hkl_checksum              93584
_shelx_fab_checksum              76279