#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009644.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_2009644
loop_
_publ_author_name
'Kubo, K.'
'Mori, A.'
'Takeshita, H.'
'Tsuzuki, H.'
_publ_section_title
;
 5- and 7-dicyanomethylene-1,2-ethylenedithiocycloheptatrienes
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              603
_journal_page_last               606
_journal_paper_doi               10.1107/S0108270193009643
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H8 N2 S2'
_chemical_formula_weight         244.34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.331(3)
_cell_length_b                   15.887(5)
_cell_length_c                   7.643(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    292
_cell_measurement_theta_max      17.19
_cell_measurement_theta_min      9.71
_cell_volume                     2225.8(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2189
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.03
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.448
_refine_ls_extinction_coef       'g = 3.30E-6'
_refine_ls_extinction_method     '|Fc| = |Fₒ|(1 + gIc)'
_refine_ls_goodness_of_fit_obs   2.45
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     337
_refine_ls_number_reflns         1579
_refine_ls_R_factor_obs          0.04948
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4(Fₒ)²/[σ(Fₒ)²]²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1590
_reflns_number_total             2045
_reflns_observed_criterion       I~o~>3\s(I~o~)
_cod_data_source_file            oh1032.cif
_cod_data_source_block           oh1032_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4(F~o~)^2^/[\s(F~o~)^2^]^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4(F~o~)^2^/[\s(F~o~)^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2225.6(4)
_cod_database_code               2009644
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .80192(3) .08275(4) .11757(9)
S(2) .93390(5) -.05130(4) .25020(10)
N(1) .85560(10) .41890(10) .1449(4)
N(2) .72180(10) .22720(10) .3676(3)
C(1) .89020(10) .11480(10) .1809(3)
C(2) .94430(10) .0579(2) .2290(3)
C(3) 1.01750(10) .0774(2) .2770(3)
C(4) 1.05860(10) .1453(2) .2382(4)
C(5) 1.03610(10) .2170(2) .1429(4)
C(6) .96720(10) .2431(2) .1171(3)
C(7) .90000(10) .20580(10) .1779(3)
C(8) .84270(10) .26060(10) .2127(3)
C(9) .85040(10) .3486(2) .1770(3)
C(10) .77540(10) .23900(10) .2949(3)
C(11) .8181(2) -.0209(2) .0336(4)
C(12) .8444(2) -.0794(2) .1743(4)
H1 1.042(2) .029(2) .341(4)
H2 1.116(2) .144(2) .269(3)
H3 1.0730(10) .248(2) .094(4)
H4 .9610(10) .2950(10) .059(4)
H5 .8540(10) -.018(2) -.071(3)
H6 .7700(10) -.033(2) -.008(4)
H7 .8010(10) -.080(2) .261(4)
H8 .8510(10) -.138(2) .121(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
C(1) S(1) C(11) 102.20(10) yes
C(2) S(2) C(12) 108.40(10) yes
S(1) C(1) C(2) 122.6(2) yes
S(1) C(1) C(7) 113.2(2) yes
C(2) C(1) C(7) 124.2(2) yes
S(2) C(2) C(1) 126.2(2) yes
S(2) C(2) C(3) 107.0(2) yes
C(1) C(2) C(3) 126.8(2) yes
C(2) C(3) C(4) 130.0(2) yes
C(2) C(3) H1 112.(2) no
C(4) C(3) H1 118.(2) no
C(3) C(4) C(5) 126.6(2) yes
C(3) C(4) H2 119.0(10) no
C(5) C(4) H2 115.0(10) no
C(4) C(5) C(6) 126.7(2) yes
C(4) C(5) H3 115.(2) no
C(6) C(5) H3 118.(2) no
C(5) C(6) C(7) 129.0(2) yes
C(5) C(6) H4 116.(2) no
C(7) C(6) H4 115.(2) no
C(1) C(7) C(6) 121.1(2) yes
C(1) C(7) C(8) 121.7(2) yes
C(6) C(7) C(8) 116.7(2) yes
C(7) C(8) C(9) 120.1(2) yes
C(7) C(8) C(10) 125.9(2) yes
C(9) C(8) C(10) 113.9(2) yes
N(1) C(9) C(8) 178.4(3) yes
N(2) C(10) C(8) 174.9(3) yes
S(1) C(11) C(12) 111.4(2) yes
S(1) C(11) H5 110.0(10) no
S(1) C(11) H6 99.(2) no
C(12) C(11) H5 112.0(10) no
C(12) C(11) H6 114.(2) no
H5 C(11) H6 110.(2) no
S(2) C(12) C(11) 111.8(2) yes
S(2) C(12) H7 120.(2) no
S(2) C(12) H8 105.0(10) no
C(11) C(12) H7 103.0(10) no
C(11) C(12) H8 109.0(10) no
H7 C(12) H8 109.(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.764(2) yes
S(1) C(1)1 1.791(3) yes
S(2) C(2) 1.751(2) yes
S(2) C(12) 1.796(3) yes
N(1) C(9) 1.147(3) yes
N(2) C(10) 1.144(3) yes
C(1) C(2) 1.390(3) yes
C(1) C(7) 1.457(3) yes
C(2) C(3) 1.426(4) yes
C(3) C(4) 1.348(4) yes
C(3) H1 1.01(3) no
C(4) C(5) 1.413(4) yes
C(4) H2 1.08(3) no
C(5) C(6) 1.344(3) yes
C(5) H3 0.92(3) no
C(6) C(7) 1.443(3) yes
C(6) H4 0.94(2) no
C(7) C(8) 1.389(3) yes
C(8) C(9) 1.430(3) yes
C(8) C(10) 1.426(3) yes
C(11) C(12) 1.500(4) yes
C(11) H5 1.03(2) no
C(11) H6 0.96(3) no
C(12) H7 1.03(3) no
C(12) H8 1.03(3) no
