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_4305888
_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            'C1.5 H40 K10 O18.5 Se13 Sn4 Te4 Zn4'
_chemical_formula_weight         3018.45
_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                   15.540(2)
_cell_length_b                   15.540(2)
_cell_length_c                   25.831(5)
_cell_measurement_temperature    200(2)
_cell_volume                     6238.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1685
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    13.215
_exptl_crystal_colour            orange_red
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             5428
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.209
_refine_diff_density_min         -3.579
_refine_diff_density_rms         0.423
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.092(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5057
_reflns_number_total             5469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008199-file001_3.cif
_cod_data_source_block           K10Zn4Sn4Se13Te4_compound_3
_cod_original_cell_volume        6238.1(18)
_cod_original_formula_sum        'C1.50 H40 K10 O18.50 Se13 Sn4 Te4 Zn4'
_cod_database_code               4305888