#------------------------------------------------------------------------------
#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/55/2005598.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_2005598
loop_
_publ_author_name
'Pomes Hernandez, R.'
'G\'omez Gonz\'alez, A.'
'Rosado P\'erez, A.'
'N\'apoles Fr\'ias, B. M.'
'Toscano, R. A.'
'Quincoces Su\'arez, J.'
_publ_section_title
;
 <i>N</i>'-[Bis(methylthio)methylene]cyanoacetohydrazide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2941
_journal_page_last               2942
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H9 N3 O S2'
_chemical_formula_weight         203.28
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.634(1)
_cell_length_b                   13.069(4)
_cell_length_c                   15.832(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     958.8(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            737
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.72
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_number_parameters     113
_refine_ls_number_reflns         680
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.077
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '                    1/[\s^2^(F)+0.0012F^2^]'
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          680
_reflns_number_total             737
_reflns_observed_criterion       F>4\s(F)
_[local]_cod_data_source_file    cf1085.cif
_[local]_cod_data_source_block   cf1085a
_cod_database_code               2005598
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .2109(4) .5561(1) .7877(1) .068(1)
S(2) .5141(4) .7593(1) .7911(1) .073(1)
O(1) -.1072(8) .8186(3) .5709(3) .072(2)
N(1) .3261(10) .7759(3) .6240(3) .054(1)
N(2) .2199(10) .6846(3) .6600(2) .055(1)
N(3) -.0474(13) 1.0518(4) .4719(3) .077(2)
C(1) .1528(11) .8302(3) .5753(3) .049(2)
C(2) .3073(12) .9125(4) .5226(3) .059(2)
C(3) .1046(12) .9900(4) .4932(3) .056(2)
C(4) .3061(11) .6700(3) .7361(3) .053(1)
C(5) -.0010(5) .4937(4) .7089(4) .077(2)
C(6) .571(2) .7031(5) .8928(4) .097(3)
H(1) .542(14) .782(4) .619(3) .06
H(2)a .398 .880 .475 .008
H(2)b .455 .945 .556 .008
H(5)a -.045 .426 .728 .008
H(5)b .103 .490 .657 .008
H(5)c -.178 .530 .699 .008
H(6)a .696 .746 .926 .008
H(6)b .656 .636 .888 .008
H(6)c .389 .697 .921 .008
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(4) S(1) C(5) 101.6(2) yes
N(2) N(1) C(1) 118.6(4) yes
O(1) C(1) N(1) 124.7(5) yes
N(1) C(1) C(2) 114.2(4) yes
N(3) C(3) C(2) 178.0(6) yes
S(1) C(4) N(2) 119.0(4) yes
C(4) S(2) C(6) 104.8(3) yes
N(1) N(2) C(4) 113.4(4) yes
O(1) C(1) C(2) 121.1(5) yes
C(1) C(2) C(3) 111.0(4) yes
S(1) C(4) S(2) 118.3(3) yes
S(2) C(4) N(2) 122.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(4) 1.755(5) yes
S(2) C(4) 1.746(5) yes
O(1) C(1) 1.216(6) yes
N(1) C(1) 1.320(7) yes
N(3) C(3) 1.124(7) yes
C(2) C(3) 1.458(7) yes
S(1) C(5) 1.785(6) yes
S(2) C(6) 1.789(6) yes
N(1) N(2) 1.411(6) yes
N(2) C(4) 1.284(6) yes
C(1) C(2) 1.538(7) yes
_journal_paper_doi 10.1107/S0108270196007147