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_4516986
_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         C31H31IrN3O5P
_chemical_formula_sum            'C31 H31 Ir N3 O5 P'
_chemical_formula_weight         748.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.279(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.232(2)
_cell_length_b                   15.846(3)
_cell_length_c                   15.553(3)
_cell_measurement_reflns_used    7714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.357
_cell_measurement_theta_min      2.289
_cell_volume                     2908.1(9)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19740
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.726
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       rod
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4273
_reflns_number_total             5112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02311_si_002.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        2908.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516986
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.651
_shelx_res_checksum              97370
_shelx_hkl_checksum              97134