Simultaneous Ultrasensitive Detection and Elimination of Drug-Resistant Bacteria by Cyclometalated Iridium(III) Complexes.
Gupta, Ajay; Prasad, Puja; Gupta, Shalini; Sasmal, Pijus K.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c11161

data_4517878
_publ_section_title
;
 Simultaneous Ultrasensitive Detection and Elimination of Drug-Resistant
 Bacteria by Cyclometalated Iridium(III) Complexes.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c11161
_journal_year                    2020
_chemical_formula_moiety         'C46 H36 F6 Ir N4 O4 P'
_chemical_formula_sum            'C46 H36 F6 Ir N4 O4 P'
_chemical_formula_weight         1045.96
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9355(9)
_cell_length_b                   32.461(2)
_cell_length_c                   10.3029(7)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.19
_cell_volume                     4083.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex III, CMOS detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.784
_exptl_transmission_factor_min   0.606
_refine_diff_density_max         1.878
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0081P)^2^+17.7303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7364
_reflns_number_total             10133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c11161_si_002.cif
_cod_data_source_block           A_a
_cod_original_cell_volume        4083.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517878
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3375
_shelx_hkl_checksum              75648