A cyanide selective off–on fluorescent chemosensor with in vivo imaging in 100% water: solid probe preferred over in situ generation
Das, Sanju; Biswas, Surajit; Mukherjee, Santanu; Bandyopadhyay, Jaya; Samanta, Subhodip; Bhowmick, Indrani; Hazra, Dipak Kumar; Ray, Ambarish; Parui, Partha Pratim; RSC Adv. 4 (2014) 9656–; doi:10.1039/C4RA00069B

data_7239585
_publ_section_title
;
 A cyanide selective off--on fluorescent chemosensor with in vivo imaging
 in 100% water: solid probe preferred over in situ generation
;
_journal_issue                   19
_journal_name_full               'RSC Adv.'
_journal_page_first              9656
_journal_paper_doi               10.1039/C4RA00069B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C38 H34 Cu2 N4 O6, 2(Cl O4)'
_chemical_formula_sum            'C38 H34 Cl2 Cu2 N4 O14'
_chemical_formula_weight         968.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.840(2)
_cell_angle_beta                 100.429(2)
_cell_angle_gamma                94.519(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9894(5)
_cell_length_b                   10.0752(6)
_cell_length_c                   12.0845(6)
_cell_measurement_reflns_used    5218
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.61
_cell_volume                     939.60(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7082
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.0284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2999
_reflns_number_total             3191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00069b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239585