Se22-, Se52-, and Se72- Ligands in [NEt4]2[As2Se6], [enH][AsSe6].2.2.2-cryptand, [NEt4][AsSe8], and [(en)2In(SeAs(Se)Se2)].en
Donna M. Smith; Michael A. Pell; James A. Ibers; Inorganic Chemistry 37 (1998) 2340–2343; doi:10.1021/ic971181h

data_4322777
_publ_section_title
;
 Se22-, Se52-, and Se72- Ligands in [NEt4]2[As2Se6],
 [enH][AsSe6].2.2.2-cryptand, [NEt4][AsSe8], and [(en)2In(SeAs(Se)Se2)].en
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2340
_journal_page_last               2343
_journal_paper_doi               10.1021/ic971181h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C20 H46 As N4 O6 Se6'
_chemical_formula_weight         987.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.66(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.993(2)
_cell_length_b                   19.660(10)
_cell_length_c                   15.145(7)
_cell_measurement_temperature    113(2)
_cell_volume                     3257(2)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_monochromator  'beta filtered'
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10369
_diffrn_reflns_theta_max         45.93
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    9.411
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.395
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_F_000             1916
_refine_diff_density_max         1.083
_refine_diff_density_min         -.479
_refine_diff_density_rms         .091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.76(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.285
_refine_ls_goodness_of_fit_obs   2.319
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.285
_refine_ls_restrained_S_obs      2.318
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_obs          0.0490
_refine_ls_shift/esd_max         0.876
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1361
_refine_ls_wR_factor_obs         0.1353
_reflns_number_observed          4977
_reflns_number_total             5167
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971181h_2.cif
_cod_data_source_block           C20H46AsN4O6Se6
_cod_database_code               4322777