#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504377.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_1504377
loop_
_publ_author_name
'Bushmarinov, Ivan S.'
'Antipin, Mikhail Yu'
'Akhmetova, Vnira R.'
'Nadyrgulova, Guzel R.'
'Lyssenko, Konstantin A.'
_publ_section_title
;
 Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab
 initio AIM study.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              5017
_journal_page_last               5023
_journal_paper_doi               10.1021/jp800384k
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C4 H8 N2 S2'
_chemical_formula_sum            'C4 H8 N2 S2'
_chemical_formula_weight         148.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.048(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1589(19)
_cell_length_b                   4.7880(8)
_cell_length_c                   10.7556(15)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      3
_cell_volume                     612.36(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15113
_diffrn_reflns_theta_full        52.50
_diffrn_reflns_theta_max         52.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0366(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.0780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                3025
_reflns_number_total             3568
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jp800384k-file003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1504377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
S1 S 0.318588(7) 0.126225(18) 0.158400(8) 0.01322(2) Uani 1 1 d
N1 N 0.48369(2) 0.38820(5) 0.31069(2) 0.00982(3) Uani 1 1 d
C1 C 0.40874(3) 0.14421(6) 0.31550(3) 0.01167(4) Uani 1 1 d
C2 C 0.41173(3) 0.37550(6) 0.09674(3) 0.01230(4) Uani 1 1 d
H1B H 0.3603(7) 0.1895(19) 0.3789(9) 0.0200(19) Uiso 1 1 d
H2B H 0.4232(8) 0.3165(18) 0.0123(9) 0.021(2) Uiso 1 1 d
H2A H 0.3759(7) 0.5559(18) 0.0867(8) 0.0153(17) Uiso 1 1 d
H1A H 0.4506(7) -0.0298(18) 0.3323(8) 0.0137(16) Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.00983(3) 0.01402(3) 0.01463(3) -0.00078(2) -0.00015(2) -0.00200(2)
N1 0.01054(7) 0.00959(6) 0.00900(6) -0.00056(5) 0.00129(5) 0.00021(5)
C1 0.01120(9) 0.01227(8) 0.01178(8) 0.00100(7) 0.00294(7) -0.00064(7)
C2 0.01296(9) 0.01262(9) 0.01011(8) 0.00103(7) -0.00035(7) 0.00014(7)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 S1 C2 90.411(16) . .
N1 N1 C2 104.79(3) 2_655 2_655
N1 N1 C1 108.52(2) 2_655 .
C2 N1 C1 113.60(2) 2_655 .
N1 C1 S1 105.07(2) . .
N1 C1 H1B 107.6(5) . .
S1 C1 H1B 108.3(5) . .
N1 C1 H1A 112.2(5) . .
S1 C1 H1A 108.8(5) . .
H1B C1 H1A 114.4(7) . .
N1 C2 S1 107.18(2) 2_655 .
N1 C2 H2B 111.9(5) 2_655 .
S1 C2 H2B 110.9(5) . .
N1 C2 H2A 110.6(5) 2_655 .
S1 C2 H2A 108.7(5) . .
H2B C2 H2A 107.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.8141(4) .
S1 C2 1.8603(4) .
N1 N1 1.4416(5) 2_655
N1 C2 1.4434(4) 2_655
N1 C1 1.4892(4) .
C1 H1B 1.013(9) .
C1 H1A 0.973(8) .
C2 H2B 0.988(9) .
C2 H2A 0.963(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 N1 C1 S1 -40.22(3) 2_655 .
C2 N1 C1 S1 -156.33(2) 2_655 .
C2 S1 C1 N1 13.19(2) . .
C1 S1 C2 N1 15.49(2) . 2_655
