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_7061698
_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         'C20 H24 Fe N5 O5'
_chemical_formula_sum            'C20 H24 Fe N5 O5'
_chemical_formula_weight         470.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-13 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   23.4103(9)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      147(2)
_diffrn_detector_area_resol_mean 3
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_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       'Hexagonal plate'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.21
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0773P)^2^+2.7916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3231
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03357g2.cif
_cod_data_source_block           mo_TITHIMAITYFeD211_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_database_code               7061698
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              94419