A rhodamine derivative as a lock and SCN– as a 'key': visible light excitable SCN-sensing in living cells
Arnab Banerjee; Animesh Sahana; Sisir Lohar; Ipsit Hauli; Subhra Kanti Mukhopadhyay; Damir A. Safin; Maria G. Babashkina; Michael Bolte; Yann Garcia; Debasis Das; Chem.Commun. 49 (2013) 2527–; doi:10.1039/c3cc40582f

data_7108988
_publ_section_title
;
 A rhodamine derivative as a &#x0093;lock&#x0094; and SCN-- as a 'key':
 visible light excitable SCN-sensing in living cells
;
_journal_name_full               Chem.Commun.
_journal_page_first              2527
_journal_paper_doi               10.1039/c3cc40582f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C33 H35 N3 O2 S'
_chemical_formula_sum            'C33 H35 N3 O2 S'
_chemical_formula_weight         537.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                104.339(5)
_cell_angle_beta                 110.802(5)
_cell_angle_gamma                100.215(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8119(7)
_cell_length_b                   12.1454(8)
_cell_length_c                   12.1718(8)
_cell_measurement_reflns_used    12633
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      3.2
_cell_volume                     1384.10(18)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                3980
_reflns_number_total             5157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc40582f.txt
_cod_data_source_block           ba3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108988