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_7015142
_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_moiety         'C16 Al F36 O4, 0.5(Ag2 O8 S4 Se6)'
_chemical_formula_sum            'C16 Ag Al F36 O8 S2 Se3'
_chemical_formula_weight         1440.01
_chemical_properties_physical
'air-sensitive, moisture-sensitive, photo-sensitive, oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.06(3)
_cell_angle_beta                 78.05(3)
_cell_angle_gamma                86.37(3)
_cell_formula_units_Z            2
_cell_length_a                   10.639(2)
_cell_length_b                   13.638(3)
_cell_length_c                   13.834(3)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      7.78
_cell_volume                     1857.4(8)
_computing_cell_refinement       'FSPROCESS (T. Higashi, Rigaku Inc., 2001)'
_computing_data_collection       'CRYSTALCLEAR (Rigaku Inc.,2008)'
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'Curved Image Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18617
_diffrn_reflns_theta_full        23.96
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.648510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FSPROCESS (T. Higashi, Rigaku Inc., 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1356
_exptl_crystal_recrystallization_method SO2
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1638P)^2^+41.2973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3321
_reflns_number_gt                3535
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01251c.txt
_cod_data_source_block           p-1a
_cod_original_cell_volume        1857.5(6)
_cod_database_code               7015142