Active Bromoaniline–Aldehyde Conjugate Systems and Their Complexes as Versatile Sensors of Multiple Cations with Logic Formulation and Efficient DNA/HSA-Binding Efficacy: Combined Experimental and Theoretical Approach
Das, Manik; Mukherjee, Somali; Brandao, Paula; Seth, Saikat Kumar; Giri, Santanab; Mati, Soumya Sundar; Samanta, Bidhan Chandra; Laha, Soumik; Maity, Tithi; ACS Omega  (2021) –; doi:10.1021/acsomega.0c05189

data_4518425
_publ_section_title
;
 Active Bromoaniline--Aldehyde Conjugate Systems and Their Complexes as
 Versatile Sensors of Multiple Cations with Logic Formulation and
 Efficient DNA/HSA-Binding Efficacy: Combined Experimental and Theoretical
 Approach
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c05189
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 Br2 N2 O2 Zn1'
_chemical_formula_sum            'C26 H18 Br2 N2 O2 Zn'
_chemical_formula_weight         615.61
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2020-05-18 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 96.105(7)
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_cell_length_b                   9.0322(14)
_cell_length_c                   11.8880(18)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.507
_cell_measurement_theta_min      2.698
_cell_volume                     2320.9(6)
_computing_cell_refinement       'BRUKER APEX II'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28329
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.414
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0949P)^2^+3.6761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2552
_reflns_number_total             3503
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {3641ca71-4fdd-4387-ac32-40fe89cb09b6}
_publcif_info_exptl_table_max_cols 4
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_cod_data_source_file            ao0c05189_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H18 Br2 N2 O2 Zn1'
_cod_database_code               4518425
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61230
_shelx_hkl_checksum              51246
_publcif_funding_html
;
;