Highly Sensitive Bifunctional Probe for Colorimetric Cyanide and Fluorometric H2S Detection and Bioimaging: Spontaneous Resolution, Aggregation, and Multicolor Fluorescence of Bisulfide Adduct.
Patra, Sumit Kumar; Sheet, Sanjoy Kumar; Sen, Bhaskar; Aguan, Kripamoy; Roy, Debesh Ranjan; Khatua, Snehadrinarayan; The Journal of organic chemistry 82 (2017) 10234–10246; doi:10.1021/acs.joc.7b01743

data_4032835
_publ_section_title
;
 Highly Sensitive Bifunctional Probe for Colorimetric Cyanide and
 Fluorometric H2S Detection and Bioimaging: Spontaneous Resolution,
 Aggregation, and Multicolor Fluorescence of Bisulfide Adduct.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10234
_journal_page_last               10246
_journal_paper_doi               10.1021/acs.joc.7b01743
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C12 H10 N2 O2 S2'
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_space_group_name_H-M_alt        'P c a 21'
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_cell_measurement_theta_min      2.685
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_computing_cell_refinement       'CrysAlis PRO'
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_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.777
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_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.963
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       plate
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_refine_diff_density_min         -0.225
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_refine_ls_abs_structure_details
;
 Flack x determined using 510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0528P)^2^+0.1691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.378
_reflns_Friedel_fraction_full    0.521
_reflns_Friedel_fraction_max     0.374
_reflns_number_gt                1916
_reflns_number_total             2108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01743_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4032834--4032835.cif.'
_cod_database_code               4032835
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              52167