Carbazole-embedded <i>p</i>-benziporphyrinoid: synthesis, structure and a reversible chemodosimeter for mercury(II) ions.
Naniyil, Athira; Koroth Valappil, Naveen; Andrews, Alex P.; Gokulnath, Sabapathi; Chemical communications (Cambridge, England) 60 (2024) 6957–6960; doi:10.1039/d4cc02281e

data_7133170
_publ_section_title
;
 Carbazole-embedded <i>p</i>-benziporphyrinoid: synthesis, structure and a
 reversible chemodosimeter for mercury(II) ions.
;
_journal_issue                   54
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6957
_journal_page_last               6960
_journal_paper_doi               10.1039/d4cc02281e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C54 H52 Cl Hg N3, 2(C H Cl3)'
_chemical_formula_sum            'C56 H54 Cl7 Hg N3'
_chemical_formula_weight         1217.76
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_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-05 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
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_cell_measurement_theta_max      18.46
_cell_measurement_theta_min      2.39
_cell_volume                     24281(10)
_computing_cell_refinement       'APEX3/SAINT (Br uker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
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_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      1.487
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.008
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_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1544P)^2^+151.8255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3473
_reflns_number_total             6494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02281e2.cif
_cod_data_source_block           1-Hg
_cod_depositor_comments
'Adding full bibliography for 7133169--7133170.cif.'
_cod_original_cell_volume        24281(13)
_cod_database_code               7133170
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              47631
_shelx_hkl_checksum              94522
_shelx_fab_checksum              94831