Cs8[Fe4S10] and Cs7[Fe4S8], Two New Sulfido Ferrates with Different Tetrameric anions.
Schwarz, Michael; Röhr, Caroline; Inorganic chemistry 54 (2015) 1038–1048; doi:10.1021/ic502382v

data_4341950
_publ_section_title
;
 Cs8[Fe4S10] and Cs7[Fe4S8], Two New Sulfido Ferrates with Different
 Tetrameric anions.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1038
_journal_page_last               1048
_journal_paper_doi               10.1021/ic502382v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cs8 Fe4 S10'
_chemical_formula_weight         1607.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.013(6)
_cell_angle_beta                 85.151(6)
_cell_angle_gamma                80.185(6)
_cell_formula_units_Z            1
_cell_length_a                   7.6783(10)
_cell_length_b                   8.8557(12)
_cell_length_c                   10.6768(15)
_cell_measurement_temperature    293(2)
_cell_volume                     701.23(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47520
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         37.057
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    12.994
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'metallic dark-green'
_exptl_crystal_density_diffrn    3.806
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.002
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.330
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0473P)^2^+5.8383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6246
_reflns_number_total             7027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502382v_si_001.cif
_cod_data_source_block           Cs~8~Fe~4~S~10~
_cod_depositor_comments
'Adding full bibliography for 4341949--4341950.cif.'
_cod_database_code               4341950
_shelxl_version_number           2013-3
_shelx_res_checksum              77765
_shelx_hkl_checksum              80823