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_7717461
_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
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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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
_cell_angle_beta                 102.9640(18)
_cell_angle_gamma                90
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_cell_length_c                   12.9417(2)
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_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
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_diffrn_ambient_temperature      350(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34128
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        32.000
_diffrn_reflns_theta_max         32.980
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.87242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0395P)^2^+0.7363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4229
_reflns_number_total             5271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02901a2.cif
_cod_data_source_block           350K
_cod_depositor_comments
'Adding full bibliography for 7717460--7717461.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717461
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.733
_shelx_res_checksum              25660
_shelx_hkl_checksum              55926