#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004256
loop_
_publ_author_name
'Žák, Z.'
'Ružička, A.'
_publ_section_title
;
 Redetermination of 1,5-Dichlorocyclotetra(azathiene) at 120 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2478
_journal_page_last               2479
_journal_paper_doi               10.1107/S010827019500744X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cl2 N4 S4'
_chemical_formula_weight         255.18
_chemical_name_systematic
;
1,5-Dichlorocyclotetra(azathiene)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.344(2)
_cell_length_b                   6.509(2)
_cell_length_c                   12.764(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      39.23
_cell_measurement_theta_min      16.77
_cell_volume                     736.1(3)
_computing_cell_refinement       'Kuma KM-4 Software'
_computing_data_collection       'Kuma KM-4 Software (Kuma, 1991)'
_computing_data_reduction        'Kuma KM-4 Software (DATAREDC)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Kuma KM-4 κ-axis'
_diffrn_measurement_method       ω-2θ
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3193
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s~2~(F~o~^2^) + (0.0358P)^2^ + 0.2458P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_obs         0.0696
_reflns_number_observed          1798
_reflns_number_total             2151
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1126.cif
_cod_data_source_block           s4n4cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004256
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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0091(2) 0.0130(2) 0.0154(2) 0.00064(14) 0.00278(14) 0.00119(14)
S2 0.0119(2) 0.0182(2) 0.0122(2) -0.00043(15) 0.00401(14) -0.00176(13)
S3 0.0105(2) 0.0147(2) 0.0135(2) 0.00077(14) 0.00307(14) 0.00034(14)
S4 0.0117(2) 0.0121(2) 0.0169(2) -0.00167(14) 0.00524(15) -0.00071(13)
N1 0.0118(7) 0.0174(7) 0.0140(6) 0.0002(5) 0.0027(5) -0.0019(5)
N2 0.0123(7) 0.0148(7) 0.0180(7) 0.0011(6) 0.0013(5) -0.0026(5)
N3 0.0124(6) 0.0168(7) 0.0137(6) 0.0018(5) 0.0014(5) -0.0031(5)
N4 0.0123(7) 0.0120(7) 0.0202(7) 0.0009(5) 0.0053(5) -0.0001(5)
Cl1 0.0170(2) 0.0149(2) 0.0160(2) -0.00153(14) 0.00633(15) 0.00196(14)
Cl2 0.0113(2) 0.0228(2) 0.0212(2) -0.0007(2) 0.0050(2) -0.0020(2)
loop_
_atom_site_label
_atom_site_occupancy
_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_calc_flag
_atom_site_type_symbol
S1 1 0.16701(5) 0.12979(6) 0.21103(3) 0.01276(10) Uani d S
S2 1 -0.07637(5) 0.23803(7) 0.28033(3) 0.01410(10) Uani d S
S3 1 -0.26401(5) 0.31018(7) 0.06509(3) 0.01306(10) Uani d S
S4 1 -0.11641(5) -0.05153(7) 0.15285(3) 0.01341(10) Uani d S
N1 1 0.1015(2) 0.2425(2) 0.29838(12) 0.0147(3) Uani d N
N2 1 -0.1668(2) 0.3959(2) 0.18263(12) 0.0159(3) Uani d N
N3 1 -0.2057(2) 0.0900(2) 0.04769(12) 0.0149(3) Uani d N
N4 1 0.0595(2) -0.0635(2) 0.16459(13) 0.0148(3) Uani d N
Cl1 1 0.12546(5) 0.34292(7) 0.07709(3) 0.01573(10) Uani d Cl
Cl2 1 -0.48851(5) 0.24905(7) 0.08844(4) 0.01849(11) Uani d Cl
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N4 S1 N1 106.44(8) yes
N4 S1 Cl1 106.29(6) yes
N1 S1 Cl1 104.22(6) yes
N1 S2 N2 111.09(8) yes
N1 S2 S4 92.42(6) ?
N2 S2 S4 92.55(6) ?
N3 S3 N2 109.50(8) yes
N3 S3 Cl2 103.71(6) yes
N2 S3 Cl2 102.42(6) yes
N4 S4 N3 110.31(8) yes
N4 S4 S2 92.28(6) yes
N3 S4 S2 92.45(6) yes
S2 N1 S1 119.79(10) yes
S3 N2 S2 120.20(10) yes
S3 N3 S4 120.67(9) yes
S1 N4 S4 120.00(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 N4 . 1.601(2) yes
S1 N1 . 1.609(2) yes
S1 Cl1 . 2.1392(7) yes
S1 Cl1 2_545 3.3508(9) yes
S2 N1 . 1.604(2) yes
S2 N2 . 1.630(2) yes
S2 S4 . 2.4399(8) yes
S3 N3 . 1.574(2) yes
S3 N2 . 1.588(2) yes
S3 Cl2 . 2.2461(7) yes
S4 N4 . 1.605(2) yes
S4 N3 . 1.623(2) yes
S4 Cl2 2_445 3.3901(10) yes
S1 S3 . 4.0370(10) yes
