Combined theoretical and experimental investigation of a DNA interactive poly-hydroxyl enamine tautomer exhibiting “turn on” sensing for Zn2+ in pseudo-aqueous medium
Saha, Urmila; Mabhai, Subhabrata; Das, Bhriguram; Kumar, Gopinatha Suresh; Brandão, Paula; Dolai, Malay; New Journal of Chemistry 45 (2021) 20806–20817; doi:10.1039/D1NJ03510J

data_7061015
_publ_section_title
;
 Combined theoretical and experimental investigation of a DNA interactive
 poly-hydroxyl enamine tautomer exhibiting &#x201C;turn on&#x201D; sensing
 for Zn2+ in pseudo-aqueous medium
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20806
_journal_page_last               20817
_journal_paper_doi               10.1039/D1NJ03510J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C12 H16 Br N O5'
_chemical_formula_weight         334.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.998(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2787(16)
_cell_length_b                   10.7136(13)
_cell_length_c                   10.6360(14)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      3.02
_cell_volume                     1330.7(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.435
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_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0267P)^2^+0.5203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2701
_reflns_number_total             3589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03510j2.cif
_cod_data_source_block           f
_cod_depositor_comments          'Adding full bibliography for 7061015.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061015
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              324