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_7715785
_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'
_chemical_formula_weight         730.53
_space_group_crystal_system      orthorhombic
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_space_group_name_H-M_alt        'P b c n'
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_audit_block_doi                 10.5517/ccdc.csd.cc2j7bch
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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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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX3 v2018.7-2'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         25.050
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_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       plate
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1149
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_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^)+(0.0368P)^2^+16.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1978
_reflns_number_total             2946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00368c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7715785--7715786.cif.'
_cod_database_code               7715785
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.955
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_exptl_absorpt_special_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_shelx_res_checksum              98321