#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000412.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_2000412
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  2266
_journal_page_last  2268
loop_
_publ_author_name
 'Heinemann, F.'
 'Dolling, W.'
 'Hartung, H.'
_chemical_formula_sum  'C8 H12 N2 S4'
_chemical_formula_weight  264.45
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  9.939(2)
_cell_length_b  11.403(2)
_cell_length_c  12.4720(10)
_cell_angle_alpha  90.
_cell_angle_beta  113.040(10)
_cell_angle_gamma  90.
_cell_volume  1300.8
_cell_formula_units_Z  4
_cell_measurement_reflns_used  82
_cell_measurement_theta_min  12
_cell_measurement_theta_max  17.5
_cell_measurement_temperature  293
_exptl_crystal_description  'Irregular'
_exptl_crystal_colour  'Pale yellow'
_exptl_crystal_size_max  0.46
_exptl_crystal_size_mid  0.38
_exptl_crystal_size_min  0.27
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.350
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  0.67
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71073
_diffrn_measurement_device  'Stoe STADI 4'
_diffrn_measurement_method  '\w/\q'
_diffrn_reflns_number  7280
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_theta_max  22.5
_diffrn_reflns_limit_h_min  -10
_diffrn_reflns_limit_h_max  10
_diffrn_reflns_limit_k_min  -12
_diffrn_reflns_limit_k_max  12
_diffrn_reflns_limit_l_min  -13
_diffrn_reflns_limit_l_max  13
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%  '5.4, 5.4, 11.9'
_reflns_number_total  1700
_reflns_number_observed  1678
_reflns_observed_criterion  I>=2\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.035
_refine_ls_goodness_of_fit_obs  0.762
_refine_ls_number_reflns  1678
_refine_ls_number_parameters  139
_refine_ls_hydrogen_treatment  'noref'
_refine_ls_weighting_scheme  unit
_refine_ls_shift/esd_max  0.215
_refine_diff_density_max  0.280
_refine_diff_density_min  -0.230
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 S1 .12744(9) .67158(7) .88463(7) .0541(3)
 S2 .33050(10)
    .84448(8) 1.05431(8) .0695(4)
 S3 .20320(10)
    .50710(10)
       1.21902(8) .0793(5)
 S4 .36570(10)
    .50080(10)
       1.05580(10)
           .0840(5)
 N1 .2695(3) .8356(2) .8272(2) .0600(10)
 N2 -.0577(4) .7444(4) 1.0768(3) .096(2)
 C1 .1319(3) .6334(3) 1.0232(3) .0520(10)
 C2 .2246(4) .5536(3) 1.0925(3) .0570(10)
 C3 .3755(5) .5456(5) 1.3326(4) .106(2)
 C4 .4094(5) .3583(4) 1.1222(4) .097(2)
 C5 .2514(3) .7936(3) .9203(3) .0470(10)
 C6 .1975(4) .7871(4) .7101(3) .077(2)
 C7 .3676(6) .9351(4) .8388(4) .108(3)
 C8 .0276(4) .6932(3) 1.0561(3) .065(2)
 H31 .380 .532 1.420 ?
 H32 .372 .638 1.315 ?
 H33 .471 .508 1.326 ?
 H41 .482 .315 1.089 ?
 H42 .313 .305 1.104 ?
 H43 .465 .371 1.215 ?
 H61 .226 .843 .652 ?
 H62 .080 .787 .684 ?
 H63 .235 .699 .707 ?
 H71 .380 .955 .759 ?
 H72 .474 .919 .907 ?
 H73 .317 1.008 .863 ?