A Robust Fluorescent Chemosensor for Aluminium Ion Detection Based on Schiff base Ligand with Azo Arm and Application in Molecular Logic Gate
Banerjee, Saikat; Brandao, Paula; Saha, Amrita; RSC Adv.  (2016) –; doi:10.1039/C6RA21217D

data_7226830
_publ_section_title
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 A Robust Fluorescent Chemosensor for Aluminium Ion Detection Based on
 Schiff base Ligand with Azo Arm and Application in Molecular Logic Gate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA21217D
_journal_year                    2016
_chemical_formula_sum            'C31 H30 N6 O4'
_chemical_formula_weight         550.61
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                91.833(9)
_cell_angle_beta                 97.710(9)
_cell_angle_gamma                92.902(8)
_cell_formula_units_Z            2
_cell_length_a                   8.648(2)
_cell_length_b                   11.051(3)
_cell_length_c                   13.816(4)
_cell_measurement_reflns_used    360
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      0.967
_cell_volume                     1305.8(6)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'omega and phi 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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12084
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9830
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.13(3)
_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   1.753
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.753
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.1616
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4275
_refine_ls_wR_factor_ref         0.4619
_reflns_number_gt                2308
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra21217d1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7226830