A rhodamine-based 'turn-on' Al(3+) ion-selective reporter and the resultant complex as a secondary sensor for F(-) ion are applicable to living cell staining.
Sen, Buddhadeb; Mukherjee, Manjira; Banerjee, Samya; Pal, Siddhartha; Chattopadhyay, Pabitra; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8708–8717; doi:10.1039/c5dt00315f

data_7034355
_publ_section_title
;
 A rhodamine-based 'turn-on' Al(3+) ion-selective reporter and the
 resultant complex as a secondary sensor for F(-) ion are applicable to
 living cell staining.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8708
_journal_page_last               8717
_journal_paper_doi               10.1039/c5dt00315f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C35 H35 N5 O4'
_chemical_formula_sum            'C35 H35 N5 O4'
_chemical_formula_weight         589.68
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.149(4)
_cell_angle_beta                 80.410(4)
_cell_angle_gamma                65.723(3)
_cell_formula_units_Z            2
_cell_length_a                   9.738(2)
_cell_length_b                   11.472(3)
_cell_length_c                   15.671(4)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      1.326
_cell_volume                     1563.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            22055
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.326
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1077P)^2^+0.6981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3974
_reflns_number_total             5359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00315f2.cif
_cod_data_source_block           PF_210
_cod_depositor_comments
;
 Removing the '_publ_section_authors' data item since it was not found in the
 core CIF dictionary and the same information was already provided in the
 official bibliography data items. No information was lost by removing this
 data item.

 Antanas Vaitkus,
 2017-03-07

 'Adding full bibliography for 7034355.cif.'
;
_cod_database_code               7034355
_shelxl_version_number           2014/6
_shelx_res_checksum              49851