Ligand effects on structural, protophilic and reductive features of stannylated dinuclear iron dithiolato complexes
Abul-Futouh, Hassan; Almazahreh, Laith R.; Abaalkhail, Sara J.; Görls, Helmar; Stripp, Sven T.; Weigand, Wolfgang; New Journal of Chemistry 45 (2021) 36–44; doi:10.1039/D0NJ04790B

data_7060374
_publ_section_title
;
 Ligand effects on structural, protophilic and reductive features of
 stannylated dinuclear iron dithiolato complexes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1039/D0NJ04790B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C27 H25 Fe2 O5 P S2 Sn'
_chemical_formula_sum            'C27 H25 Fe2 O5 P S2 Sn'
_chemical_formula_weight         754.95
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.986(1)
_cell_angle_beta                 91.930(1)
_cell_angle_gamma                114.973(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7998(2)
_cell_length_b                   10.5057(2)
_cell_length_c                   16.7575(3)
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.362
_cell_measurement_theta_min      2.272
_cell_volume                     1470.99(5)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9131
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.362
_diffrn_reflns_theta_min         2.272
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6677
_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            red-brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6284
_reflns_number_total             6587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04790b2.cif
_cod_data_source_block           FO5484
_cod_database_code               7060374
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              92077