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_4341949
_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            'Cs7 Fe4 S8'
_chemical_formula_weight         1410.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.9501(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9165(7)
_cell_length_b                   8.5292(3)
_cell_length_c                   16.6862(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2378.17(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         33.306
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    13.637
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'metallic dark-green'
_exptl_crystal_density_diffrn    3.939
_exptl_crystal_description       block
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.070
_refine_diff_density_min         -3.095
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+248.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5334
_reflns_number_total             5567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502382v_si_002.cif
_cod_data_source_block           Cs~7~Fe~4~S~8~
_cod_depositor_comments
'Adding full bibliography for 4341949--4341950.cif.'
_cod_database_code               4341949
_shelxl_version_number           2013-3
_shelx_res_checksum              16561
_shelx_hkl_checksum              92869