Single Exited State Intramolecular Proton Transfer (ESIPT) containing Rhodol based chemodosimeter for both Hg2+ and OCl-: ratiometric detection with live-cell imaging
Goswami, Shyamaprosad; Manna, Abhishek; Sarkar, Debasish; Quah, Ching Kheng; Fun, Hoong Kun; RSC Adv.  (2016) –; doi:10.1039/C6RA11009F

data_7225389
_publ_section_title
;
 Single Exited State Intramolecular Proton Transfer (ESIPT) containing
 Rhodol based chemodosimeter for both Hg2+ and OCl-: ratiometric detection
 with live-cell imaging
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA11009F
_journal_year                    2016
_chemical_formula_moiety         'C31 H24 N2 O4 S'
_chemical_formula_sum            'C31 H24 N2 O4 S'
_chemical_formula_weight         520.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.813(11)
_cell_angle_beta                 85.765(12)
_cell_angle_gamma                80.157(10)
_cell_formula_units_Z            2
_cell_length_a                   7.742(4)
_cell_length_b                   11.180(5)
_cell_length_c                   15.075(7)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.67
_cell_volume                     1234.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEX II DUO CCD area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.279
_diffrn_reflns_theta_min         1.407
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.2807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3123
_reflns_number_total             4965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra11009f2.cif
_cod_data_source_block           mo_fs411_0m
_cod_original_cell_volume        1234.1(10)
_cod_database_code               7225389
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014-3
_shelx_res_checksum              40055