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_4322776
_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            'C8 H20 As N Se3'
_chemical_formula_weight         442.05
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.46(3)
_cell_angle_beta                 96.61(4)
_cell_angle_gamma                114.67(5)
_cell_formula_units_Z            2
_cell_length_a                   7.465(5)
_cell_length_b                   8.418(4)
_cell_length_c                   12.873(4)
_cell_measurement_temperature    113(2)
_cell_volume                     709.7(7)
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2811
_diffrn_reflns_theta_max         64.82
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    11.750
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.178
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_F_000             420
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0043(5)
_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_all   2.518
_refine_ls_goodness_of_fit_obs   2.582
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.518
_refine_ls_restrained_S_obs      2.582
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_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         0.1428
_refine_ls_wR_factor_obs         0.1421
_reflns_number_observed          1935
_reflns_number_total             2050
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971181h_1.cif
_cod_data_source_block           C8H20AsNSe3
_cod_original_cell_volume        709.7(6)
_cod_database_code               4322776