Syntheses, spectroscopic, redox, and structural properties of homoleptic Iron(III/II) dithione complexes
Colston, Kyle J.; Dille, Sara A.; Mogesa, Benjamin; Brant, Jacilynn; Nemykin, Victor N.; Zeller, Matthias; Basu, Partha; RSC Advances 10 (2020) 38294–38303; doi:10.1039/D0RA07371G

data_7241403
_publ_section_title
;
 Syntheses, spectroscopic, redox, and structural properties of homoleptic
 Iron(III/II) dithione complexes
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              38294
_journal_page_last               38303
_journal_paper_doi               10.1039/D0RA07371G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C18 H30 Fe N6 S6, 2(F6 P)'
_chemical_formula_sum            'C18 H30 F12 Fe N6 P2 S6'
_chemical_formula_weight         868.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc21khqv
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-25 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6738(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8709(8)
_cell_length_b                   6.3608(3)
_cell_length_c                   25.3626(9)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2303
_cell_measurement_theta_min      2.4098
_cell_volume                     3231.4(2)
_computing_cell_refinement       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'Saint V7.66A (Bruker, 2011)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev937 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11262
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.763
_diffrn_reflns_theta_min         1.042
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         11262
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0765P)^2^+1.5476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8693
_reflns_number_total             11262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07371g2.cif
_cod_data_source_block           BM_P99Fe_150K_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241403
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              18335