A ratiometric fluorogenic probe for the real-time detection of SO<sub>3</sub><sup>2-</sup> in aqueous medium: application in a cellulose paper based device and potential to sense SO<sub>3</sub><sup>2-</sup> in mitochondria.
Samanta, Soham; Halder, Senjuti; Dey, Poulomi; Manna, Utsab; Ramesh, Aiyagari; Das, Gopal; The Analyst 143 (2017) 250–257; doi:10.1039/c7an01368j

data_1553654
_publ_section_title
;
 A ratiometric fluorogenic probe for the real-time detection of
 SO<sub>3</sub><sup>2-</sup> in aqueous medium: application in a cellulose
 paper based device and potential to sense SO<sub>3</sub><sup>2-</sup> in
 mitochondria.
;
_journal_issue                   1
_journal_name_full               'The Analyst'
_journal_page_first              250
_journal_page_last               257
_journal_paper_doi               10.1039/c7an01368j
_journal_volume                  143
_journal_year                    2017
_chemical_formula_moiety         'C42 H42 N2, 2(I)'
_chemical_formula_sum            'C42 H42 I2 N2'
_chemical_formula_weight         828.58
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-23 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.6598(11)
_cell_length_b                   15.6598(11)
_cell_length_c                   34.080(2)
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.4140
_cell_measurement_theta_min      3.1460
_cell_volume                     7237.7(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD and area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            22856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.894
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       plate
_exptl_crystal_F_000             2484.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.747
_exptl_transmission_factor_min   0.678
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.14(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1956
_refine_ls_R_factor_gt           0.1231
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3163
_refine_ls_wR_factor_ref         0.3489
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                2029
_reflns_number_total             5814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7an01368j3.cif
_cod_data_source_block           L
_cod_original_cell_volume        7237.7(13)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               1553654
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39897