#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:13:13 +0100 (mar 22 de mar de 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117086.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_4117086
loop_
_publ_author_name
'T. M. Barclay'
'A. W. Cordes'
'J. D. Goddard'
'R. C. Mawhinney'
'R. T. Oakley'
'K. E. Preuss'
'R. W. Reed'
_publ_section_title
;
 Benzo-Bridged Bis(1,2,3-dithiazoles) and Their Selenium Analogues.
 Preparation, Molecular and Electronic Structures, and Redox Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12136
_journal_page_last               12141
_journal_paper_doi               10.1021/ja972927d
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C6 Cl2 N2 S2 Se2'
_chemical_formula_weight         393.02
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.33(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.478(4)
_cell_length_b                   3.9733(17)
_cell_length_c                   15.875(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      12.00
_cell_volume                     471.7(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       'Theta/2theta scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K/a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            921
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.798
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green/gold
_exptl_crystal_density_diffrn    2.767
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_obs          0.0889
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1910P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2162
_refine_ls_wR_factor_obs         0.2122
_reflns_number_observed          921
_reflns_number_total             921
_reflns_observed_criterion       >0sigma(I)
_cod_data_source_file            ja972927d_3.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4117086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Se 0.0344(8) 0.0235(8) 0.0261(7) -0.0032(5) 0.0053(7) 0.0033(5)
Cl 0.036(2) 0.030(2) 0.0172(14) -0.0006(13) -0.0064(14) 0.0055(12)
S 0.033(2) 0.0225(15) 0.0145(13) -0.0017(13) 0.0021(13) 0.0040(11)
N 0.015(5) 0.026(6) 0.024(5) 0.000(4) -0.006(5) -0.005(4)
C1 0.013(5) 0.009(5) 0.021(5) 0.006(4) -0.009(5) 0.000(4)
C2 0.020(6) 0.011(6) 0.023(6) 0.004(4) -0.006(5) -0.001(4)
C3 0.031(7) 0.013(6) 0.016(5) 0.002(5) -0.001(5) -0.001(4)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Se Se 0.1004(2) 0.9533(3) 0.10766(9) 0.0280(5) Uani 1 d
Cl Cl 0.2871(5) 0.6369(9) -0.1679(2) 0.0276(8) Uani 1 d
S S 0.6525(5) 0.2433(8) -0.1722(2) 0.0234(7) Uani 1 d
N N 0.1767(14) 0.8272(29) 0.0062(6) 0.022(2) Uani 1 d
C1 C 0.3291(15) 0.6707(28) 0.0022(7) 0.014(2) Uani 1 d
C2 C 0.4075(19) 0.5580(27) -0.0752(8) 0.018(2) Uani 1 d
C3 C 0.5650(18) 0.3951(31) -0.0792(8) 0.020(3) Uani 1 d
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -2 -6
-4 -1 3
-3 0 -9
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
N Se S 92.7(4) . 3_665
C3 S Se 92.6(4) . 3_665
C1 N Se 117.6(8) . .
N C1 C2 123.6(11) . .
N C1 C3 120.7(10) . 3_665
C2 C1 C3 115.7(11) . 3_665
C3 C2 C1 123.5(12) . .
C3 C2 Cl 119.5(10) . .
C1 C2 Cl 117.0(10) . .
C2 C3 C1 120.8(11) . 3_665
C2 C3 S 122.9(10) . .
C1 C3 S 116.2(9) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se N 1.783(10) .
Se S 2.248(4) 3_665
Cl C2 1.749(14) .
S C3 1.727(13) .
S Se 2.248(4) 3_665
N C1 1.30(2) .
C1 C2 1.44(2) .
C1 C3 1.48(2) 3_665
C2 C3 1.35(2) .
