Dual-Emissive Probe for Reversible Visualization of ΔΨ<sub>m</sub> Revealing Voltage Heterogeneity in a Single Mitochondrion.
Tian, Minggang; Sun, Jie; Dong, Baoli; Ma, Yanyan; Lin, Weiying; Analytical chemistry 93 (2021) 3493–3501; doi:10.1021/acs.analchem.0c04819

data_1560318
_publ_section_title
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 Dual-Emissive Probe for Reversible Visualization of \D\Y<sub>m</sub>
 Revealing Voltage Heterogeneity in a Single Mitochondrion.
;
_journal_issue                   7
_journal_name_full               'Analytical chemistry'
_journal_page_first              3493
_journal_page_last               3501
_journal_paper_doi               10.1021/acs.analchem.0c04819
_journal_volume                  93
_journal_year                    2021
_chemical_formula_sum            'C28 H29 I N O'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 101.158(2)
_cell_angle_gamma                90
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_cell_length_a                   19.3573(4)
_cell_length_b                   11.0456(2)
_cell_length_c                   24.5490(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.4640
_cell_measurement_theta_min      4.6070
_cell_volume                     5149.68(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16054
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.631
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.268
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4530
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1543P)^2^+28.0848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3969
_reflns_number_total             4530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac0c04819_si_002.cif
_cod_data_source_block           181212A
_cod_depositor_comments          'Adding full bibliography for 1560318.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560318
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.827
_exptl_absorpt_special_details
;
about 3 hours for data collection, 
;
_shelx_res_checksum              61410
_shelx_hkl_checksum              78369