Synthesis, structure, and magnetic properties of Fe3+ and Ru3+ metal chalcogenide (O,S) complexes with bidentate ligands
Raza, Arsen; Carneiro Neto, José Severiano; Lanza, Arianna; Bendix, Jesper; Briganti, Matteo; Sorace, Lorenzo; Perfetti, Mauro; Dalton Transactions  (2026) –; doi:10.1039/D6DT00055J

data_7720706
_publ_section_title
;
 Synthesis, structure, and magnetic properties of Fe<sup>3+</sup> and
 Ru<sup>3+</sup> metal chalcogenide (O,S) complexes with bidentate
 ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8119
_journal_page_last               8127
_journal_paper_doi               10.1039/d6dt00055j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C18 H19 Cl4 N3 O2 Os'
_chemical_formula_weight         641.36
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2026-01-04 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   8.8491(6)
_cell_length_c                   20.2098(14)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5683
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_cell_volume                     2180.6(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       APEX5V2022.8-RC126
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.623
_diffrn_reflns_theta_min         2.412
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.357
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.173
_refine_diff_density_max         2.082
_refine_diff_density_min         -3.066
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+23.8052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6214
_reflns_number_total             6707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00055j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720704--7720707.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720706
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.406
_shelx_res_checksum              26858
_shelx_hkl_checksum              62006