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_7717111
_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_moiety         'C18 H16 B2 Fe N16, C H2 Cl2'
_chemical_formula_sum            'C19 H18 B2 Cl2 Fe N16'
_chemical_formula_weight         618.84
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_audit_update_record
;
2024-07-15 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
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_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_reflns_av_unetI/netI     0.0642
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_diffrn_reflns_limit_k_min       -27
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
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_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -1.075
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1112P)^2^+10.7824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3996
_reflns_number_total             4449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02244k2.cif
_cod_data_source_block           OH218-100K
_cod_depositor_comments
'Adding full bibliography for 7717105--7717112.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717111
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              81789
_shelx_hkl_checksum              96796
_shelx_fab_checksum              23887