Effect of O-substitution in imidazole based Zn(II) dual fluorescent probes in the light of arsenate detection in potable water: A combined experimental and theoretical approach
Biswas, Sneha; CHOWDHURY, TANIA; Ghosh, Avik; Das, Abhijit K.; Das, Debasis; Dalton Transactions  (2022) –; doi:10.1039/D2DT00357K

data_7709932
_publ_section_title
;
 Effect of O-substitution in imidazole based Zn(II) dual fluorescent
 probes in the light of arsenate detection in potable water: A combined
 experimental and theoretical approach
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00357K
_journal_year                    2022
_chemical_formula_moiety         'C30 H36 I2 N6 O4 Zn2, C3 H7 N O'
_chemical_formula_sum            'C33 H43 I2 N7 O5 Zn2'
_chemical_formula_weight         1002.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.328(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2583(5)
_cell_length_b                   10.8243(3)
_cell_length_c                   23.9765(7)
_cell_measurement_reflns_used    9241
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      34.29
_cell_measurement_theta_min      2.71
_cell_volume                     3895.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30300
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.573
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+11.2090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6047
_reflns_number_total             7230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00357k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7709932
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85539
_shelx_hkl_checksum              85530