#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010400.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_2010400
loop_
_publ_author_name
'Benali-Cherif, N.'
'Pierrot, M.'
'Baudrion, C.'
'Aune, J.P.'
_publ_section_title
;
 5,5'-Bithiazole and 2,5'-Bithiazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              76
_journal_page_last               77
_journal_paper_doi               10.1107/S0108270194002969
_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           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.770(3)
_cell_length_b                   5.923(2)
_cell_length_c                   21.0560(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     719.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            790
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_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         0.35
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     91
_refine_ls_number_reflns         712
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          712
_reflns_number_total             771
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1078.cif
_cod_data_source_block           pa1078b
_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        719.6(3)
_cod_database_code               2010400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S 1.0429(2) .5702(2) .86101(4)
S' .4611(2) .1078(2) .88846(4)
N .6328(4) .5300(5) .81640(10)
N' .7446(6) -.0335(5) .97270(10)
C2 .7754(5) .4423(5) .85810(10)
C2' .5448(7) -.0746(5) .9475(2)
C4 .7376(8) .7107(6) .7861(2)
C4' .8435(5) .1508(6) .9438(2)
C5 .9544(7) .7551(5) .8038(2)
C5' .7179(6) .2502(5) .89750(10)
H2' .456(9) -.188(7) .961(2)
H4 .648(6) .799(6) .757(2)
H4' .979(6) .188(7) .959(2)
H5 1.038(8) .859(9) .788(2)
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' S' C5' 89.2(2) yes
C2 S C5 89.3(2) yes
C2 N C4 109.9(3) yes
C2' N' C4' 109.8(3) yes
S C2 N 114.4(2) yes
S C2 C5' 122.1(2) yes
N C2 C5' 123.5(3) yes
S' C2' N' 115.5(2) yes
S' C2' H2' 123(3) yes
N' C2' H2' 121(3) yes
N' C4' C5' 116.3(3) yes
N' C4' H4' 114(2) yes
C5' C4' H4' 130(2) yes
N C4 C5 115.7(3) yes
N C4 H4 119(2) yes
C5 C4 H4 125(2) yes
S C5 C4 110.6(3) yes
S C5 H5 125(3) yes
C4 C5 H5 125(3) yes
S' C5' C2 121.3(2) yes
S' C5' C4' 109.3(2) yes
C2 C5' C4' 129.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S' C2' 1.716(4) yes
S' C5' 1.716(3) yes
S C2 1.720(3) yes
S C5 1.707(4) yes
N C2 1.310(4) yes
N C4 1.385(4) yes
N' C2' 1.292(5) yes
N' C4' 1.374(5) yes
C2 C5' 1.448(4) yes
C2' H2' 0.89(4) yes
C4' C5' 1.349(4) yes
C4' H4' 0.88(4) yes
C4 C5 1.331(6) yes
C4 H4 0.96(4) yes
C5 H5 0.85(5) yes
