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_7060375
_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         'C12 H19 Fe2 O8 P S2 Sn'
_chemical_formula_sum            'C12 H19 Fe2 O8 P S2 Sn'
_chemical_formula_weight         616.75
_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   mixed
_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                102.077(1)
_cell_angle_beta                 103.608(1)
_cell_angle_gamma                109.654(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6675(3)
_cell_length_b                   10.2531(3)
_cell_length_c                   12.5768(3)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      2.438
_cell_volume                     1082.95(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 0.990
_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  0.0149
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6883
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6397
_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    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.4184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4560
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04790b2.cif
_cod_data_source_block           FO5606
_cod_database_code               7060375
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              17071