An Efficient Probe of Cyclometallated Phosphorescent Iridium Complex for Selective Detection of Cyanide
Lin, Nan; Ou, Hui-Dan; Xu, Qiyan; Jin, Yan; Deng, Wei; Yao, Zi-Jian; ACS Omega  (2020) –; doi:10.1021/acsomega.9b04364

data_4517453
_publ_section_title
;
 An Efficient Probe of Cyclometallated Phosphorescent Iridium Complex for
 Selective Detection of Cyanide
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b04364
_journal_year                    2020
_chemical_formula_sum            'C38 H31 F6 Ir N4 O P'
_chemical_formula_weight         896.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9369(6)
_cell_length_b                   9.0172(2)
_cell_length_c                   33.4311(8)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.98
_cell_measurement_theta_min      4.42
_cell_volume                     7215.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            40569
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.021
_diffrn_reflns_theta_max         53.021
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       rod
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Flack x determined using 4295 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12391
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                10509
_reflns_number_total             12391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b04364_si_002.cif
_cod_data_source_block           ga_90409ba_a
_cod_database_code               4517453
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              95587
_shelx_hkl_checksum              14064