#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003267.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_2003267
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	442
_journal_page_last    	445
_publ_section_title
;
Thiooxalic Acid 2-Amide-1-hydrazide-2-hydrazone
;
_chemical_formula_moiety    	'C2 H7 N5 S1'
_chemical_formula_sum    	'C2 H7 N5 S1'
_chemical_formula_weight    	133.19
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	8.411(2)
_cell_length_b    	7.094(1)
_cell_length_c    	19.349(4)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	1154.5(4)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.533
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	82
_cell_measurement_theta_min    	10.0
_cell_measurement_theta_max    	15.5
_exptl_absorpt_coefficient_mu    	0.456
_cell_measurement_temperature    	293
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.60
_exptl_crystal_size_mid    	0.15
_exptl_crystal_size_min    	0.10
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'yellow'
_chemical_compound_source    	'recrystallized from water'
_diffrn_measurement_device    	'Stoe Stadi-4'
_diffrn_measurement_method    	'\w/\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2792
_reflns_number_total    	1017
_reflns_number_observed    	701
_reflns_observed_criterion    	F~o~^2^>2\s(F~o~^2^)
_diffrn_reflns_av_R_equivalents    	0.0575
_diffrn_reflns_theta_max    	25.0
_diffrn_reflns_limit_h_min    	-10
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	-8
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-23
_diffrn_reflns_limit_l_max    	23
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	+-5
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.0333
_refine_ls_wR_factor_obs    	0.0804
_refine_ls_goodness_of_fit_obs    	1.004
_refine_ls_number_reflns    	1017
_refine_ls_number_parameters    	102
_refine_ls_hydrogen_treatment    	refall
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0431P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_shift/esd_max    	0.000
_refine_diff_density_max    	0.261
_refine_diff_density_min    	-0.180
_refine_ls_extinction_method
; empirical, F~corr~ = kF~c~(1 +
0.001\cF~c~^2^\l^3^/sin(2\q)]^-1/4^
;
_refine_ls_extinction_coef    	\c=0.021(2)
_atom_type_scat_source    	'IntTabC'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    S1 .08589(6) .16190(10) .61326(3) .0369(2)
    N1 -.1396(2) .0218(3) .69960(9) .0303(5)
    N2 -.0152(3) -.0282(3) .74147(11) .0374(5)
    N3 -.3853(2) .1269(3) .62573(9) .0277(5)
    N4 -.5220(2) .1600(4) .58554(11) .0350(5)
    N5 -.2255(2) .2178(3) .53745(9) .0342(5)
    C1 -.1027(2) .1079(3) .64297(11) .0242(5)
    C2 -.2444(2) .1540(3) .60010(10) .0244(5)
    H21 .0770(27) -.0414(37) .7184(13) .034(7)
    H22 -.0454(33) -.1172(43) .7664(15) .045(8)
    H31 -.3976(25) .0896(35) .6631(14) .030(7)
    H41 -.5629(36) .2583(48) .6033(15) .055(9)
    H42 -.5862(32) .0657(42) .5913(16) .055(10)
    H51 -.3015(35) .2404(37) .5063(14) .052(8)
    H52 -.1388(36) .2380(42) .5215(13) .054(8)