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_4305887
_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 H32 K10 O14.5 Se11 Sn4 Te6 Zn4'
_chemical_formula_weight         3043.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.003(5)
_cell_length_b                   18.867(4)
_cell_length_c                   26.631(5)
_cell_measurement_temperature    200(2)
_cell_volume                     13445(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.1916
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    12.022
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10824
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_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          0.1833
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                7542
_reflns_number_total             11400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008199-file001_2.cif
_cod_data_source_block           K10Zn4Sn4Se11Te6_compound_2
_cod_original_cell_volume        13446(5)
_cod_original_formula_sum        'C1.50 H32 K10 O14.50 Se11 Sn4 Te6 Zn4'
_cod_database_code               4305887