#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/98/2209888.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_2209888
loop_
_publ_author_name
'Pickardt, Joachim'
'von Chrzanowski, Lars'
'Borowski, Marina'
_publ_section_title
;
 1,2,4,6-Tetrathiacycloheptane
;
_journal_coeditor_code           HK2082
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3401
_journal_page_last               o3402
_journal_paper_doi               10.1107/S1600536806026973
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C3 H6 S4'
_chemical_formula_moiety         'C3 H6 S4'
_chemical_formula_sum            'C3 H6 S4'
_chemical_formula_weight         170.32
_chemical_name_systematic
;
1,2,4,6-tetrathiacycloheptane
;
_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                 105.9630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1285(4)
_cell_length_b                   5.2653(2)
_cell_length_c                   11.7399(4)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     661.37(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5831
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.464
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0658
_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)+(0.0288P)²+0.65P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                1622
_reflns_number_total             2018
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209888
_cod_database_fobs_code          2209888
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
S S1 0.64790(10) 0.7137(2) 0.39086(9) 0.0381(3) Uani d . 1
S S2 0.66833(9) 0.3404(2) 0.35810(8) 0.0317(2) Uani d . 1
S S3 0.90117(9) 0.2125(2) 0.56458(9) 0.0350(2) Uani d . 1
S S4 0.69318(9) 0.4823(2) 0.64219(8) 0.0323(2) Uani d . 1
C C1 0.8373(4) 0.2947(7) 0.4111(3) 0.0335(8) Uani d . 1
H H1A 0.8603 0.1622 0.3636 0.040 Uiso calc R 1
H H1B 0.8774 0.4500 0.3962 0.040 Uiso calc R 1
C C2 0.8564(3) 0.4824(7) 0.6402(3) 0.0318(8) Uani d . 1
H H2A 0.8727 0.6370 0.6021 0.038 Uiso calc R 1
H H2B 0.9088 0.4851 0.7213 0.038 Uiso calc R 1
C C3 0.6301(4) 0.7360(7) 0.5409(4) 0.0341(8) Uani d . 1
H H3A 0.6688 0.8932 0.5757 0.041 Uiso calc R 1
H H3B 0.5415 0.7492 0.5345 0.041 Uiso calc R 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
S1 0.0499(6) 0.0299(5) 0.0349(5) 0.0059(4) 0.0122(4) 0.0066(4)
S2 0.0335(5) 0.0315(4) 0.0276(4) -0.0035(4) 0.0043(3) -0.0041(3)
S3 0.0314(5) 0.0320(5) 0.0387(5) 0.0045(4) 0.0047(4) 0.0004(4)
S4 0.0353(5) 0.0351(5) 0.0282(4) -0.0031(4) 0.0116(4) -0.0010(4)
C1 0.034(2) 0.037(2) 0.034(2) -0.001(2) 0.015(2) -0.003(2)
C2 0.027(2) 0.033(2) 0.032(2) -0.0060(10) 0.0040(10) -0.005(2)
C3 0.035(2) 0.028(2) 0.041(2) 0.0000(10) 0.014(2) -0.005(2)
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'
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
C1 S3 C2 102.5(2)
C1 S2 S1 102.80(10)
C3 S4 C2 101.6(2)
C3 S1 S2 107.00(10)
S3 C1 S2 117.3(2)
S3 C1 H1A 108.0
S2 C1 H1A 108.0
S3 C1 H1B 108.0
S2 C1 H1B 108.0
H1A C1 H1B 107.2
S4 C3 S1 117.6(2)
S4 C3 H3A 107.9
S1 C3 H3A 107.9
S4 C3 H3B 107.9
S1 C3 H3B 107.9
H3A C3 H3B 107.2
S3 C2 S4 114.5(2)
S3 C2 H2A 108.6
S4 C2 H2A 108.6
S3 C2 H2B 108.6
S4 C2 H2B 108.6
H2A C2 H2B 107.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S3 C1 1.798(4)
S3 C2 1.816(4)
S2 C1 1.827(4)
S2 S1 2.0280(10)
S4 C3 1.798(4)
S4 C2 1.823(4)
S1 C3 1.829(4)
C1 H1A 0.9700
C1 H1B 0.9700
C3 H3A 0.9700
C3 H3B 0.9700
C2 H2A 0.9700
C2 H2B 0.9700
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
C1 S2 S1 C3 -89.4(2)
C2 S3 C1 S2 -60.2(3)
S1 S2 C1 S3 88.4(2)
C2 S4 C3 S1 56.6(3)
S2 S1 C3 S4 24.1(3)
C1 S3 C2 S4 77.2(2)
C3 S4 C2 S3 -108.6(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 453955
