Gradual spin crossover behavior encompasing room temperature in an iron(II) complex based on a heteroscorpionate ligand.
Horniichuk, Oleksandr Ye; Vendier, Laure; Salmon, Lionel; Bousseksou, Azzedine; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17083–17096; doi:10.1039/d4dt02244k

data_7717109
_publ_section_title
;
 Gradual spin crossover behavior encompasing room temperature in an
 iron(II) complex based on a heteroscorpionate ligand.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17083
_journal_page_last               17096
_journal_paper_doi               10.1039/d4dt02244k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C16 H20 B2 Fe N16'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-10 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     2256.1(11)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.513
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_refine_ls_number_reflns         5730
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.8114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3909
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02244k2.cif
_cod_data_source_block           OH184AMB
_cod_depositor_comments
'Adding full bibliography for 7717105--7717112.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717109
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              54840
_shelx_hkl_checksum              16923