Metal–ligand bonding in tricarbonyliron(0) complexes bearing thiochalcone ligands
Matczak, Piotr; Kupfer, Stephan; Mlostoń, Grzegorz; Buday, Philipp; Görls, Helmar; Weigand, Wolfgang; New Journal of Chemistry 46 (2022) 12924–12933; doi:10.1039/D2NJ01315K

data_7061593
_publ_section_title
;
 Metal--ligand bonding in tricarbonyliron(0) complexes bearing
 thiochalcone ligands
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12924
_journal_page_last               12933
_journal_paper_doi               10.1039/D2NJ01315K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C16 H10 Fe O3 S2'
_chemical_formula_sum            'C16 H10 Fe O3 S2'
_chemical_formula_weight         370.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.769(3)
_cell_angle_beta                 99.980(3)
_cell_angle_gamma                99.222(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4288(4)
_cell_length_b                   8.8456(5)
_cell_length_c                   14.0419(9)
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.452
_cell_volume                     738.50(8)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.452
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1126P)^2^+4.5453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2635
_reflns_number_total             3352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01315k2.cif
_cod_data_source_block           FO6491_2
_cod_depositor_comments
'Adding full bibliography for 7061593--7061594.cif.'
_cod_database_code               7061593
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              58710