The hydrate of a neutral iron(III) complex based on the pyruvic acid thiosemicarbazone ligand with abrupt spin-crossover with <i>T</i><sub>1/2</sub> = 340 K and a wide hysteresis loop of 45 K.
Blagov, Maxim A.; Akimov, Alexander V.; Lobach, Anatoly S.; Zorina, Leokadiya V.; Simonov, Sergey V.; Zakharov, Konstantin V.; Vasiliev, Alexander N.; Spitsyna, Nataliya G.; Dalton transactions (Cambridge, England : 2003) 54 (2024) 346–356; doi:10.1039/d4dt02901a

data_7717460
_publ_section_title
;
 The hydrate of a neutral iron(III) complex based on the pyruvic acid
 thiosemicarbazone ligand with abrupt spin-crossover with
 <i>T</i><sub>1/2</sub> = 340 K and a wide hysteresis loop of 45 K.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              346
_journal_page_last               356
_journal_paper_doi               10.1039/d4dt02901a
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C8 H11 Fe N6 O4 S2, H2 O'
_chemical_formula_sum            'C8 H13 Fe N6 O5 S2'
_chemical_formula_weight         393.21
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_audit_update_record
;
2024-10-07 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_ambient_temperature      150(1)
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_diffrn_detector_area_resol_mean 10.4566
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_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33763
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.102a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
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_exptl_crystal_size_mid          0.350
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_refine_diff_density_max         0.654
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_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5244
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_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0256
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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^)+(0.0288P)^2^+1.0818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4680
_reflns_number_total             5244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02901a2.cif
_cod_data_source_block           150K
_cod_depositor_comments
'Adding full bibliography for 7717460--7717461.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717460
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.728
_shelx_res_checksum              28674
_shelx_hkl_checksum              96024