#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/86/2218663.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_2218663
loop_
_publ_author_name
'Li, Hong-ai'
'Su, Chang'
'Li, Bao'
'Chen, Tie'
'Yin, Bing-zhu'
_publ_section_title
;
 1,2-Bis(1,3-dithiol-2-ylidene)hydrazine
;
_journal_coeditor_code           CV2414
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1217
_journal_paper_doi               10.1107/S160053680801667X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H4 N2 S4'
_chemical_formula_moiety         'C6 H4 N2 S4'
_chemical_formula_sum            'C6 H4 N2 S4'
_chemical_formula_weight         232.35
_chemical_name_systematic
;
1,2-Bis(1,3-dithiol-2-ylidene)hydrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9664(3)
_cell_length_b                   10.122(6)
_cell_length_c                   11.301(8)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.460
_cell_measurement_theta_min      3.635
_cell_volume                     449.9(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4256
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0401P)²+0.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                935
_reflns_number_total             1022
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2414.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218663
_cod_database_fobs_code          2218663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 1.0199(3) 0.62381(14) 0.40299(12) 0.0288(3) Uani d . 1
C C2 0.9210(4) 0.87204(16) 0.36541(15) 0.0433(4) Uani d . 1
H H2 0.8668 0.9607 0.3732 0.052 Uiso calc R 1
C C3 1.0268(5) 0.82730(15) 0.26661(14) 0.0410(4) Uani d . 1
H H3 1.0495 0.8832 0.2028 0.049 Uiso calc R 1
N N1 1.0475(3) 0.50484(12) 0.44228(10) 0.0355(3) Uani d . 1
S S1 1.12148(10) 0.66082(4) 0.26068(3) 0.03701(14) Uani d . 1
S S2 0.88557(10) 0.76025(4) 0.48070(3) 0.03796(14) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0330(7) 0.0293(6) 0.0243(6) -0.0017(5) 0.0050(5) 0.0016(5)
C2 0.0545(9) 0.0273(7) 0.0482(9) 0.0034(7) 0.0067(7) 0.0046(7)
C3 0.0528(9) 0.0313(8) 0.0382(8) -0.0033(6) 0.0040(7) 0.0095(6)
N1 0.0512(8) 0.0299(6) 0.0268(6) 0.0005(5) 0.0110(5) 0.0014(4)
S1 0.0519(3) 0.0332(2) 0.0278(2) -0.00120(15) 0.01239(16) 0.00342(13)
S2 0.0487(3) 0.0337(2) 0.0333(2) 0.00350(15) 0.01252(17) -0.00133(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 S1 . 120.00(11)
N1 C1 S2 . 125.66(11)
S1 C1 S2 . 114.35(8)
C3 C2 S2 . 118.24(13)
C3 C2 H2 . 120.9
S2 C2 H2 . 120.9
C2 C3 S1 . 117.41(12)
C2 C3 H3 . 121.3
S1 C3 H3 . 121.3
C1 N1 N1 3_766 111.41(14)
C3 S1 C1 . 95.53(8)
C2 S2 C1 . 94.47(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.283(2)
C1 S1 . 1.7480(17)
C1 S2 . 1.7558(16)
C2 C3 . 1.322(2)
C2 S2 . 1.7448(18)
C2 H2 . 0.9300
C3 S1 . 1.7296(19)
C3 H3 . 0.9300
N1 N1 3_766 1.407(2)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 S2 3.549(2) 4_675 y
