Large-scale synthesis of mixed valence K3[Fe2S4] with high dielectric and ferrimagnetic characteristics
Ghazanfari, Mohammad R.; Santhosh, Archa; Vrijmoed, Johannes C.; Siemensmeyer, Konrad; Peters, Bertram; Dehnen, Stefanie; Jerabek, Paul; Thiele, Günther; RSC Advances 12 (2022) 30514–30521; doi:10.1039/D2RA05200H

data_7245727
_publ_section_title
;
 Large-scale synthesis of mixed valence K3[Fe2S4] with high dielectric and
 ferrimagnetic characteristics
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              30514
_journal_page_last               30521
_journal_paper_doi               10.1039/D2RA05200H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'Fe4 K6 S8'
_chemical_formula_sum            'Fe4 K6 S8'
_chemical_formula_weight         714.48
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1219(4)
_cell_length_b                   10.9301(6)
_cell_length_c                   11.4840(7)
_cell_measurement_reflns_used    4889
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      3.37
_cell_volume                     893.95(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_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  0.0896
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.825
_diffrn_reflns_theta_min         2.573
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.485
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.7888.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_preparation       'Magnetic properties,dielectric, impedance'
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0428
_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^)+6.5705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1228
_reflns_number_total             1450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05200h2.cif
_cod_data_source_block           mo_ag202_a_1_3_0m
_cod_database_code               7245727
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.627
_shelx_estimated_absorpt_t_min   0.489
_olex2_refinement_description
;
;
_shelx_res_checksum              70919
_olex2_submission_special_instructions 'No special instructions were received'