A tripodal imine-derived Fe(iii) complex for the fluorescence recognition of Mg(ii) via green emission: crystal structure, photophysical interactions and DFT studies
Das, Jayanta; Maji, Sangita; Mandal, Prasenjit; Ghosh, Subhasis; Das, Debasis; New Journal of Chemistry 47 (2023) 13776–13782; doi:10.1039/D3NJ01934A

data_7062541
_publ_section_title
;
 A tripodal imine-derived Fe(iii) complex for the fluorescence recognition
 of Mg(ii) via green emission: crystal structure, photophysical
 interactions and DFT studies
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13776
_journal_page_last               13782
_journal_paper_doi               10.1039/D3NJ01934A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C33 H39 Fe N4 O6'
_chemical_formula_weight         643.54
_chemical_name_systematic        FETNESAL
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                60.41
_cell_angle_beta                 60.41
_cell_angle_gamma                60.46
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_cell_length_b                   13.176
_cell_length_c                   13.207
_cell_measurement_temperature    296(2)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.477
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'DARK RED'
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_exptl_crystal_description       BLOCKED
_exptl_crystal_F_000             96
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0725
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_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5974
_reflns_number_total             8172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01934a2.cif
_cod_data_source_block           AS23_2_0m_a
_cod_depositor_comments
;
          Adding full bibliography for 7062541.cif.

2024-09-02
Fixing formula (only element symbols without quantity of them 
i the original file)
                 miguel
;
_cod_original_formula_sum            'C H Fe N O'
_cod_original_formula_weight         98.88
_cod_original_cell_volume        1636.1
_cod_database_code               7062541
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              34752
_shelx_hkl_checksum              8597