Metastable Se(6) as a ligand for Ag(+): from isolated molecular to polymeric 1D and 2D structures.
Aris, Damian; Beck, Johannes; Decken, Andreas; Dionne, Isabelle; Schmedt Auf der Günne, Jörn; Hoffbauer, Wilfried; Köchner, Tobias; Krossing, Ingo; Passmore, Jack; Rivard, Eric; Steden, Folker; Wang, Xinping; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5865–5880; doi:10.1039/c0dt01251c

data_7015143
_publ_section_title
;
 Metastable Se(6) as a ligand for Ag(+): from isolated molecular to
 polymeric 1D and 2D structures.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5865
_journal_page_last               5880
_journal_paper_doi               10.1039/c0dt01251c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'Ag2 F60 O16 S2 Sb2 Se6 Te12'
_chemical_formula_weight         3924.32
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                   19.1532(2)
_cell_length_b                   19.1532(2)
_cell_length_c                   19.1532(2)
_cell_measurement_temperature    213(1)
_cell_volume                     7026.26(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40218
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'rotating anode'
_diffrn_source_type              Siemens-RA
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.565
_exptl_absorpt_correction_T_max  0.03564
_exptl_absorpt_correction_T_min  0.01671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997b)'
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    3.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             6894.4
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0213P)^2^+66.4006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                1718
_reflns_number_total             2072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c0dt01251c_structure1.cif
_cod_data_source_block           jpPass1
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               7015143