Selective and sensitive turn-on chemosensor for Al(III) ion applicable in living organism: nanomolar detection in aqueous medium
Chattopadhyay, Pabitra; Pal, Siddhartha; Sen, Buddhadeb; Mukherjee, Manjira; Patra, Mousumi; Lahiri, Susmita; RSC Adv.  (2015) –; doi:10.1039/C5RA13478A

data_7221838
_publ_section_title
;
 Selective and sensitive turn-on chemosensor for Al(III) ion applicable in
 living organism: nanomolar detection in aqueous medium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA13478A
_journal_year                    2015
_chemical_formula_sum            'C64 H66 N8 O4'
_chemical_formula_weight         1011.24
_chemical_name_common            'rhodamine-B-hydrazone of isophthalaldehyde '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.2211(17)
_cell_length_b                   95.380(9)
_cell_length_c                   12.5142(10)
_cell_measurement_temperature    296(2)
_cell_volume                     24136(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       116
_diffrn_reflns_limit_k_min       -116
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            75851
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       needle
_exptl_crystal_F_000             8608
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 2678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(9)
_refine_ls_extinction_coef       0.00030(4)
_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   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11411
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+39.2101P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                7333
_reflns_number_total             11411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra13478a2.cif
_cod_data_source_block           PB37
_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
;
_cod_database_code               7221838
_shelxl_version_number           2014/6
_shelx_res_checksum              3058
_shelx_fab_checksum              81267