Synthesis, characterization and multi-dimensional application approach for two distinctive tetra nuclear, first-time reported, Fe3+/Hg2+ and Fe3+/Cd2+ clusters from a new Fe3+ containing metalloligand
Laha, Soumik; Sathapathi, Dibyendu; Das, Mainak; Das, Manik; Ray, Partha Pratim; Bag, Arijit; Samanta, Bidhan Chandra; Das, Uttam Kumar; Maity, Tithi; New Journal of Chemistry 46 (2022) 16730–16742; doi:10.1039/D2NJ03357G

data_7061699
_publ_section_title
;
 Synthesis, characterization and multi-dimensional application approach
 for two distinctive tetra nuclear, first-time reported, Fe3+/Hg2+ and
 Fe3+/Cd2+ clusters from a new Fe3+ containing metalloligand
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16730
_journal_page_last               16742
_journal_paper_doi               10.1039/D2NJ03357G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H44 Cl4 Fe2 Hg2 N4 O9, H2O'
_chemical_formula_sum            'C40 H46 Cl4 Fe2 Hg2 N4 O10'
_chemical_formula_weight         1397.49
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.2926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10385
_reflns_number_total             16861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03357g2.cif
_cod_data_source_block           TM_T27_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061697--7061699.cif.
;
_cod_original_cell_volume        2357.5(3)
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              63986