#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319950
loop_
_publ_author_name
'Arto Maaninen'
'Jari Konu'
'Risto S. Laitinen'
'Tristram Chivers'
'Gabriele Schatte'
'Jarkko Pietikäinen'
'Markku Ahlgrén'
_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/[σ²(Fo²)+(0.0100P)²+2.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.53498(5) 0.18575(6) 0.42042(3) 0.03459(14) Uani 1 1 d . . .
Se2 Se 0.29518(5) 0.05596(6) 0.45303(3) 0.03529(14) Uani 1 1 d . . .
S1 S 0.40918(18) -0.01722(17) 0.27836(9) 0.0456(3) Uani 1 1 d . . .
Cl1 Cl 0.40813(15) 0.28503(17) 0.58997(9) 0.0471(3) Uani 1 1 d . . .
N1 N 0.5418(5) 0.1029(5) 0.3108(3) 0.0427(10) Uani 1 1 d . . .
N2 N 0.2757(5) -0.0430(5) 0.3464(3) 0.0407(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.0375(3) 0.0326(2) 0.0337(3) 0.00360(19) -0.0015(2) -0.0055(2)
Se2 0.0259(2) 0.0384(3) 0.0415(3) 0.0002(2) -0.0008(2) 0.00343(19)
S1 0.0610(8) 0.0433(7) 0.0325(7) -0.0025(5) -0.0048(6) -0.0036(6)
Cl1 0.0443(7) 0.0522(7) 0.0447(8) -0.0117(6) -0.0089(6) 0.0146(6)
N1 0.049(3) 0.050(2) 0.029(2) 0.0059(18) 0.0033(19) -0.007(2)
N2 0.038(2) 0.041(2) 0.043(2) -0.0019(19) -0.0106(19) -0.0009(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Se1 Se2 93.93(13) . . ?
N2 Se2 Se1 94.39(13) . . ?
N1 S1 N2 113.8(2) . . ?
S1 N1 Se1 119.4(2) . . ?
S1 N2 Se2 118.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 N1 1.792(4) . ?
Se1 Se2 2.3464(7) . ?
Se2 N2 1.807(4) . ?
S1 N1 1.556(4) . ?
S1 N2 1.557(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Se1 Se2 N2 0.29(18) . . . . ?
N2 S1 N1 Se1 3.6(4) . . . . ?
Se2 Se1 N1 S1 -2.2(3) . . . . ?
N1 S1 N2 Se2 -3.3(4) . . . . ?
Se1 Se2 N2 S1 1.6(2) . . . . ?
