Rotational order-disorder and spin crossover behaviour in a neutral iron(II) complex based on asymmetrically substituted large planar ionogenic ligand.
Seredyuk, Maksym; Znovjyak, Kateryna; Valverde-Muñoz, Francisco Javier; Muñoz, M Carmen; Fritsky, Igor O.; Real, José Antonio; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8041–8049; doi:10.1039/d4dt00368c

data_7715786
_publ_section_title
;
 Rotational order-disorder and spin crossover behaviour in a neutral
 iron(II) complex based on asymmetrically substituted large planar
 ionogenic ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8041
_journal_page_last               8049
_journal_paper_doi               10.1039/d4dt00368c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C34 H28 F2 Fe N12 O2'
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_audit_update_record
;
2024-02-03 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      293(2)
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_R_factor_all          0.1520
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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^)+(0.0904P)^2^+2.9107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1473
_reflns_number_total             3001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00368c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715785--7715786.cif.'
_cod_original_cell_volume        3402(10)
_cod_database_code               7715786
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.956
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_exptl_absorpt_special_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_shelx_res_checksum              8076