Single-molecule MicroRNA Electrochemiluminescence Detection Using Cyclometalated Dinuclear Ir(III) Complex with Synergistic Effect.
Gao, Tai-Bao; Zhang, Jing-JIng; Wen, Jing; Yang, Xue-Xiao; Ma, Haibo; Cao, Deng-Ke; Jiang, Dechen; Analytical chemistry  (2019) –; doi:10.1021/acs.analchem.9b04431

data_1556565
_publ_section_title
;
 Single-molecule MicroRNA Electrochemiluminescence Detection Using
 Cyclometalated Dinuclear Ir(III) Complex with Synergistic Effect.
;
_journal_name_full               'Analytical chemistry'
_journal_paper_doi               10.1021/acs.analchem.9b04431
_journal_year                    2019
_chemical_formula_moiety
'2(C60 H33 F8 Ir2 N10), F6 P, 2(C H3 O H), O H, 6(H2 O)'
_chemical_formula_sum            'C122 H87 F22 Ir4 N20 O9 P'
_chemical_formula_weight         3194.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                66.535(6)
_cell_angle_beta                 81.889(5)
_cell_angle_gamma                74.185(6)
_cell_formula_units_Z            1
_cell_length_a                   12.768(4)
_cell_length_b                   15.562(5)
_cell_length_c                   16.092(4)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.272
_cell_measurement_theta_min      2.464
_cell_volume                     2820.0(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SMART (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruke Smart Aepex CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15446
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    4.826
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         9810
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             9810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac9b04431_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        2820.0(14)
_cod_database_code               1556565
_shelxl_version_number           2014/6
_shelx_res_checksum              18990
_shelx_hkl_checksum              12453