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_4322779
_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            'C6 H20 As In N6 Se4'
_chemical_formula_weight         681.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.032(8)
_cell_length_b                   11.290(8)
_cell_length_c                   17.329(10)
_cell_measurement_temperature    113(2)
_cell_volume                     1767(2)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.1597
_diffrn_reflns_av_sigmaI/netI    0.1613
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    11.429
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.402
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.121
_refine_diff_density_rms         .295
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_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         0.1470
_refine_ls_wR_factor_obs         0.1313
_reflns_number_gt                2111
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971181h_4.cif
_cod_data_source_block           C6H20AsInN6Se4
_cod_database_code               4322779