Detection of Copper (II) and Aluminium (III) by a new bis-benzimidazole Schiff base in aqueous media via distinct routes
Kumar, Ashish; Kumar, Amit; Dubey, Mrigendra; Biswas, Arnab; Pandey, Shankar; RSC Adv.  (2015) –; doi:10.1039/C5RA18566A

data_7222380
_publ_section_title
;
 Detection of Copper (II) and Aluminium (III) by a new bis-benzimidazole
 Schiff base in aqueous media via distinct routes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18566A
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C27 H13 N5 O, 2(C H4 O)'
_chemical_formula_sum            'C29 H21 N5 O3'
_chemical_formula_weight         487.508
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.2864(11)
_cell_length_b                   28.2864(11)
_cell_length_c                   13.3571(7)
_cell_measurement_temperature    293(2)
_cell_volume                     10687.3(8)
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        SHELXL
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12797
_diffrn_reflns_theta_full        66.27
_diffrn_reflns_theta_max         66.27
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4064
_exptl_crystal_recrystallization_method 'DCM Methanol mixture'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00001(0)
_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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1257P)^2^+21.7595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                1872
_reflns_number_total             2335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18566a6.cif
_cod_data_source_block           dsak-50_rep
_cod_original_cell_volume        10687.3(10)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7222380