Visual detection of Hg2+ without interference by alkali and alkaline earth metal ions using an iron(iii) complex in a hetero-bimetallic environment
Paik, Somnath; Ray, Manabendra; New Journal of Chemistry 49 (2025) 9980–9989; doi:10.1039/D5NJ00233H

data_7063824
_publ_section_title
;
 Visual detection of Hg2+ without interference by alkali and alkaline
 earth metal ions using an iron(iii) complex in a hetero-bimetallic
 environment
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9980
_journal_page_last               9989
_journal_paper_doi               10.1039/D5NJ00233H
_journal_volume                  49
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C78 H74 Ba Fe2 N8 O18, C3 H7 N O, C H4 O, O '
_chemical_formula_sum            'C82 H85 Ba Fe2 N9 O21'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   30.908(11)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.33
_cell_volume                     8355(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and Wingx'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            170732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.997
_diffrn_reflns_theta_max         23.997
_diffrn_reflns_theta_min         1.752
_diffrn_source                   'fine focus 1.75 kW sealed tube'
_diffrn_source_type              'Bruker Smart Apex CCD'
_exptl_absorpt_coefficient_mu    0.885
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38
;
_exptl_crystal_colour            Dark_purple
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       Block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7340
_exptl_transmission_factor_min   0.6691
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 3442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0284P)^2^+27.2570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9853
_reflns_number_total             13097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00233h2.cif
_cod_data_source_block           Barium_Structure_Complex_5
_cod_depositor_comments
'Adding full bibliography for 7063821--7063824.cif.'
_cod_database_code               7063824
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              86186