[Mn2(AsS4)4]8- and [Cd2(AsS4)2(AsS5)2]8-: Discrete Clusters with High Negative Charge from Alkali Metal Polythioarsenate Fluxes
Ratnasabapathy G. Iyer; Mercouri G. Kanatzidis; Inorganic Chemistry 43 (2004) 3656–3662; doi:10.1021/ic049905u

data_4311127
_publ_section_title
;
 [Mn2(AsS4)4]8- and [Cd2(AsS4)2(AsS5)2]8-: Discrete Clusters with High
 Negative Charge from Alkali Metal Polythioarsenate Fluxes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3656
_journal_page_last               3662
_journal_paper_doi               10.1021/ic049905u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'As2 K4 Mn S8'
_chemical_formula_weight         617.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1818(8)
_cell_length_b                   8.5867(8)
_cell_length_c                   20.3802(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1600.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16097
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    6.977
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.8474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                3578
_reflns_number_total             3900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049905usi20040123_095251_1.cif
_cod_data_source_block           18722mx
_cod_database_code               4311127