data_2001924
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 630
_journal_page_last 633
_publ_section_title
;
?
;
loop_
_publ_author_name
'Pedregosa, J.C.'
'Alzuet, G.'
'Borras, J.'
'Fustero, S.'
'Garcia-Granda, S.'
'Diaz, M.R.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C2 H4 N4 O2 S2'
_chemical_formula_weight 180.19
_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 7.5160(2)
_cell_length_b 10.536(2)
_cell_length_c 8.342(2)
_cell_angle_alpha 90.0
_cell_angle_beta 95.690(10)
_cell_angle_gamma 90.0
_cell_volume 657.4(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 20
_cell_measurement_theta_max 24
_cell_measurement_temperature 293
_exptl_crystal_description 'Prismatic'
_exptl_crystal_colour 'Colorless'
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.81
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 72.0
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min 0.63
_exptl_absorpt_correction_T_max 1.20
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 4064
_diffrn_reflns_av_R_equivalents 0.018
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0.99-1.02
_reflns_number_total 1911
_reflns_number_observed 1580
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.032
_refine_ls_wR_factor_obs 0.035
_refine_ls_goodness_of_fit_obs 9.04
_refine_ls_number_reflns 1580
_refine_ls_number_parameters 107
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme '1/[\s^2^(F~o~)+0.00010F~o~^2^]'
_refine_ls_shift/esd_max 0.002
_refine_diff_density_max 0.032
_refine_diff_density_min -0.60
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .06106(6) .19884(4) .79510(4) 3.660(10)
S(2) -.25372(5) .02382(4) .69229(5) 3.640(10)
O(1) -.2712(2) -.05670(10)
 .5541(2) 5.24(5)
O(2) -.1820(2) -.02360(10)
 .8461(2) 5.04(4)
N(1) .0268(2) .28810(10)
   .5069(2) 4.00(4)
N(2) -.1032(2) .19680(10)
.5115(2) 3.85(4)
N(3) .2646(3) .3775(2) .6696(2) 5.21(6)
N(4) -.4406(2) .0858(2) .7101(2) 4.84(5)
C(1) .1251(2) .2992(2) .6459(2) 3.46(4)
C(2) -.1014(2) .1443(2) .6504(2) 3.27(4)
H(31) .293(3) .422(2) .593(3) 4.9(6)
H(32) .325(3) .377(2) .756(3) 5.5(6)
H(41) -.449(3) .127(2) .798(3) 5.3(6)
H(42) -.502(3) .093(2) .625(3) 6.1(7)