One-Size Adjustable-Gap Cluster Anions: Systematic Approach to Multinary, Water-Soluble Chalcogenidometalate Compounds
Felicitas Lips; Stefanie Dehnen; Inorganic Chemistry 47 (2008) 5561–5563; doi:10.1021/ic8008199

data_4305890
_publ_section_title
;
One-Size Adjustable-Gap Cluster Anions: Systematic Approach to Multinary,
Water-Soluble Chalcogenidometalate Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5561
_journal_page_last               5563
_journal_paper_doi               10.1021/ic8008199
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C0.5 H32 K10 Mn4 O15.5 Se11.5 Sn4 Te5.5'
_chemical_formula_weight         2981.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7392(6)
_cell_length_b                   15.7392(6)
_cell_length_c                   26.105(2)
_cell_measurement_temperature    200(2)
_cell_volume                     6466.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35194
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    11.857
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3888
_reflns_number_total             5702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008199-file001_5.cif
_cod_data_source_block           K10Mn4Sn4Se11.5Te5.5_compound_5
_cod_original_formula_sum        'C0.50 H32 K10 Mn4 O15.50 Se11.50 Sn4 Te5.50'
_cod_database_code               4305890