#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003769.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_2003769
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1619
_journal_page_last     1621
_publ_section_title
;
Thiodicarb
;
_chemical_formula_sum     'C10 H18 N4 O4 S3'
_chemical_formula_weight     354.5
_symmetry_cell_setting     triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     5.9355(6)
_cell_length_b     11.258(1)
_cell_length_c     13.7293(7)
_cell_angle_alpha     113.667(6)
_cell_angle_beta     98.617(7)
_cell_angle_gamma     91.947(8)
_cell_volume     826.3(3)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.42
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54178
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     19.99
_cell_measurement_theta_max     24.86
_exptl_absorpt_coefficient_mu     4.13
_cell_measurement_temperature     293
_exptl_crystal_description     'Flat, knife blade'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.04
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'Colorless'
_chemical_compound_source     ?
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\q-2\q'
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_correction_T_min     0.79
_exptl_absorpt_correction_T_max     1.00
_diffrn_reflns_number     4873
_reflns_number_total     3164
_reflns_number_observed     2354
_reflns_observed_criterion     I>3\s(I)
_diffrn_reflns_av_R_equivalents     0.035
_diffrn_reflns_theta_max     140
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     8
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     -7.1+-0.3
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.037
_refine_ls_wR_factor_obs     0.050
_refine_ls_goodness_of_fit_obs     1.23
_refine_ls_number_reflns     2354
_refine_ls_number_parameters     263
_refine_ls_hydrogen_treatment     'refall'
_refine_ls_weighting_scheme     'w=1/\s^2^(F)'
_refine_ls_shift/esd_max     0.09
_refine_diff_density_max     0.20
_refine_diff_density_min     -0.20
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_extinction_coef     1.4E-6(9)
_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
    S1 .4412(1) -.06653(6) .14388(5) 3.64(2)
    S2 .7715(1) -.3453(1) -.11434(7) 5.17(3)
    S3 .0855(1) .13087(8) .41409(6) 4.71(3)
    O1 .7987(4) -.2248(2) .1005(2) 4.43(7)
    O2 .8192(4) -.2765(2) .2439(2) 5.31(9)
    O3 .6980(4) .2884(2) .2828(2) 5.38(8)
    O4 .4245(3) .1730(2) .3175(1) 4.15(7)
    N1 1.0082(4) -.2872(2) .0815(2) 4.39(9)
    N2 .5621(4) -.1433(2) .2183(2) 3.71(8)
    N3 .6136(4) .0711(2) .1810(2) 3.76(8)
    N4 .4042(5) .2958(2) .4052(2) 4.62(9)
    C1 1.2150(6) -.4038(4) -.0530(4) 5.1(1)
    C2 .844(1) -.4522(5) -.2425(3) 6.4(2)
    C3 1.0033(5) -.3426(2) -.0203(2) 3.73(9)
    C4 .7377(5) -.2203(2) .1925(2) 3.71(9)
    C5 .4579(7) -.1412(4) .3097(3) 4.8(1)
    C6 .8039(7) .0723(4) .1233(3) 4.9(1)
    C7 .5893(5) .1879(3) .2627(2) 3.9(1)
    C8 .2457(5) .2793(3) .4534(2) 4.0(1)
    C9 .2054(9) .3984(3) .5481(3) 5.7(1)
    C10 -.1158(8) .1677(5) .5058(3) 5.9(2)
    H1A 1.178(6) -.490(4) -.099(3) 5.8(8)
    H1B 1.274(6) -.364(4) -.089(3) 6(1)
    H1C 1.317(6) -.399(3) .012(3) 5.7(9)
    H2A .885(8) -.532(4) -.237(3) 8(1)
    H2B .715(8) -.450(5) -.287(4) 9(1)
    H2C .99(1) -.410(5) -.247(4) 10(1)
    H5A .582(9) -.135(5) .372(4) 10(1)
    H5B .398(7) -.076(4) .335(3) 7(1)
    H5C .392(7) -.231(4) .295(3) 8(1)
    H6A .785(7) -.009(5) .057(4) 8(1)
    H6B .790(6) .136(4) .094(3) 7(1)
    H6C .954(8) .075(4) .167(3) 8(1)
    H9A .314(6) .469(4) .557(3) 6.1(9)
    H9B .048(8) .420(5) .528(4) 10(1)
    H9C .224(6) .386(4) .614(3) 7(1)
    H10A -.043(6) .198(4) .576(3) 6(1)
    H10B -.208(6) .239(4) .497(3) 5.5(8)
    H10C -.203(7) .089(4) .481(3) 7(1)
_cod_database_code 2003769