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_4319950
_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            'Cl N2 S Se2'
_chemical_formula_weight         253.45
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.5721(7)
_cell_length_b                   7.8336(6)
_cell_length_c                   15.2277(10)
_cell_measurement_temperature    120(2)
_cell_volume                     1022.55(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12954
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    15.232
_exptl_absorpt_correction_T_max  0.6579
_exptl_absorpt_correction_T_min  0.1506
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                891
_reflns_number_total             1003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010141h_2.cif
_cod_data_source_block           sn2se2
_cod_database_code               4319950