#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010401.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_2010401
loop_
_publ_author_name
'Benali-Cherif, N.'
'Pierrot, M.'
'Baudrion, C.'
'Aune, J.P.'
_publ_section_title
;
 2,4'-Bithiazole and Bis(2,4'-bithiazole)bis(dimethyl
 sulfoxide)copper(II) Diperchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              72
_journal_page_last               75
_journal_paper_doi               10.1107/S0108270194002970
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H4 N2 S2'
_chemical_formula_sum            'C6 H4 N2 S2'
_chemical_formula_weight         168.24
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 61.79
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.673(2)
_cell_length_b                   6.172(2)
_cell_length_c                   11.5070(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     355.05(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1244
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       'Crystal shape ?'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   0.465
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     55
_refine_ls_number_reflns         579
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          579
_reflns_number_total             954
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            pa1079.cif
_cod_data_source_block           pa1079a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' 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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        355.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010401
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S/C1 .2509(2) .2048(2) .96820(10)
N .7424(4) .1914(4) .8835(2)
C4 .7037(6) .3645(5) .8246(3)
S/C2 .3976(3) .4186(2) .85710(10)
C2 .5077(5) .0965(4) .9625(2)
H1 .850(6) .454(6) .765(3)
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
C2 N C4 110.1(2) yes
N C4 S/C2 117.4(3) yes
S/C1 C2 N 116.4(2) no
S/C1 S/C2 C4 95.70(10) no
C2 S/C1 S/C2 100.30(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C2 1.340(4) yes
N C4 1.345(5) yes
C2 C4' 1.450(4) yes
S/C1 C2 1.576(4) no
S/C1 S/C2 1.750(2) no
C4 S/C2 1.629(4) no
