Preparation, Crystal Structure, and Spectroscopic Characterization of [(Se2SN2)Cl]2
Arto Maaninen; Jari Konu; Risto S. Laitinen; Tristram Chivers; Gabriele Schatte; Jarkko Pietikäinen; Markku Ahlgrén; Inorganic Chemistry 40 (2001) 3539–3543; doi:10.1021/ic010141h

data_4319949
_publ_section_title
;
 Preparation, Crystal Structure, and Spectroscopic Characterization of
 [(Se2SN2)Cl]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3539
_journal_page_last               3543
_journal_paper_doi               10.1021/ic010141h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            Se8
_chemical_formula_weight         631.68
_chemical_name_systematic
;
  cyclooctaselenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.894(2)
_cell_length_b                   9.000(2)
_cell_length_c                   11.383(2)
_cell_measurement_temperature    173(2)
_cell_volume                     911.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2062
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1649
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    31.998
_exptl_absorpt_correction_T_max  0.0864
_exptl_absorpt_correction_T_min  0.0604
_exptl_crystal_density_diffrn    4.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.419
_refine_ls_extinction_coef       30(8)
_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   1.298
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+14.4995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                1084
_reflns_number_total             1649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010141h_1.cif
_cod_data_source_block           se8
_cod_database_code               4319949