#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/51/4115120.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_4115120
loop_
_publ_author_name
'Daniel B. Werz'
'Rolf Gleiter'
'Frank Rominger'
_publ_contact_author_address
;
        Organisch-Chemisches Institut
        Universität Heidelberg
        Im Neuenheimer Feld 270
        D-69120 Heidelberg
        Germany
;
_publ_contact_author_email       rolf.gleiter@urz.uni-heidelberg.de
_publ_contact_author_fax         '049 6221 54- 4205'
_publ_contact_author_name        'Gleiter, Rolf'
_publ_contact_author_phone       '049 6221 54- 8400'
_publ_section_title
;
 Nanotube Formation Favored by Chalcogen-Chalcogen Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10638
_journal_page_last               10639
_journal_paper_doi               10.1021/ja027146d
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C34 H38 S6'
_chemical_formula_weight         639.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.0180(10)
_cell_angle_beta                 102.7920(10)
_cell_angle_gamma                102.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.67030(10)
_cell_length_b                   14.35310(10)
_cell_length_c                   14.6377(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1704.47(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16336
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             676
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+1.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                4527
_reflns_number_total             6909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027146d_s2_4.cif
_cod_data_source_block           dwe56_(in_paper_2*toluene)
_cod_original_cell_volume        1704.47(3)
_cod_database_code               4115120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags
S1 S 0.96731(9) 0.67478(7) 0.23130(7) 0.0539(2) Uani 1 1 d .
S2 S 0.28891(11) 0.22014(8) -0.04646(7) 0.0639(3) Uani 1 1 d .
S3 S 0.75866(12) 0.02270(9) 0.31643(8) 0.0718(3) Uani 1 1 d .
S4 S 0.59558(10) 0.25941(7) 0.79402(7) 0.0524(2) Uani 1 1 d .
S5 S 1.21286(10) 0.76856(8) 0.96859(8) 0.0600(3) Uani 1 1 d .
S6 S 0.82389(9) 1.02254(7) 0.72386(7) 0.0494(2) Uani 1 1 d .
C2 C 0.8047(4) 0.5712(3) 0.1635(2) 0.0445(7) Uani 1 1 d .
C3 C 0.6909(4) 0.4932(3) 0.1130(2) 0.0426(7) Uani 1 1 d .
C4 C 0.5612(4) 0.4052(3) 0.0597(2) 0.0434(7) Uani 1 1 d .
C5 C 0.4465(4) 0.3280(3) 0.0160(2) 0.0458(8) Uani 1 1 d .
C7 C 0.2873(4) 0.1748(4) 0.0505(4) 0.0779(13) Uani 1 1 d .
H7A H 0.2643 0.2271 0.1092 0.094 Uiso 1 1 calc R
H7B H 0.2057 0.1041 0.0173 0.094 Uiso 1 1 calc R
C8 C 0.4331(5) 0.1625(5) 0.0961(5) 0.145(3) Uani 1 1 d .
H8A H 0.4803 0.1439 0.0405 0.174 Uiso 1 1 calc R
H8B H 0.5000 0.2344 0.1554 0.174 Uiso 1 1 calc R
C9 C 0.4332(4) 0.0879(3) 0.1339(3) 0.0580(9) Uani 1 1 d .
H9A H 0.3919 0.0146 0.0717 0.070 Uiso 1 1 calc R
H9B H 0.3627 0.0928 0.1742 0.070 Uiso 1 1 calc R
C10 C 0.5834(4) 0.0981(3) 0.2050(3) 0.0641(10) Uani 1 1 d .
H10A H 0.6613 0.1109 0.1735 0.077 Uiso 1 1 calc R
H10B H 0.6128 0.1620 0.2756 0.077 Uiso 1 1 calc R
C11 C 0.5806(5) 0.0013(3) 0.2199(3) 0.0782(13) Uani 1 1 d .
H11A H 0.5617 -0.0614 0.1505 0.094 Uiso 1 1 calc R
H11B H 0.4967 -0.0160 0.2452 0.094 Uiso 1 1 calc R
C13 C 0.7206(4) 0.0767(3) 0.4286(3) 0.0505(8) Uani 1 1 d .
C14 C 0.6935(3) 0.1144(2) 0.5099(3) 0.0452(8) Uani 1 1 d .
C15 C 0.6610(3) 0.1601(2) 0.6005(3) 0.0441(7) Uani 1 1 d .
C16 C 0.6318(3) 0.2016(3) 0.6808(3) 0.0460(8) Uani 1 1 d .
C18 C 0.5569(4) 0.3751(3) 0.7870(3) 0.0560(9) Uani 1 1 d .
H18A H 0.4671 0.3482 0.7233 0.067 Uiso 1 1 calc R
H18B H 0.5314 0.4158 0.8502 0.067 Uiso 1 1 calc R
C19 C 0.6847(4) 0.4531(3) 0.7817(2) 0.0483(8) Uani 1 1 d .
H19A H 0.7192 0.4111 0.7241 0.058 Uiso 1 1 calc R
H19B H 0.6451 0.5034 0.7624 0.058 Uiso 1 1 calc R
C20 C 0.8191(3) 0.5192(3) 0.8840(2) 0.0445(7) Uani 1 1 d .
H20A H 0.8634 0.4699 0.9017 0.053 Uiso 1 1 calc R
H20B H 0.7852 0.5594 0.9428 0.053 Uiso 1 1 calc R
C21 C 0.9390(4) 0.5993(3) 0.8746(2) 0.0452(7) Uani 1 1 d .
H21A H 0.9828 0.5584 0.8229 0.054 Uiso 1 1 calc R
H21B H 0.8908 0.6410 0.8464 0.054 Uiso 1 1 calc R
C22 C 1.0643(4) 0.6775(3) 0.9797(3) 0.0528(8) Uani 1 1 d .
H22A H 1.1085 0.6355 1.0098 0.063 Uiso 1 1 calc R
H22B H 1.0210 0.7209 1.0301 0.063 Uiso 1 1 calc R
C24 C 1.1166(4) 0.8325(3) 0.9197(2) 0.0477(8) Uani 1 1 d .
C25 C 1.0543(3) 0.8795(3) 0.8819(2) 0.0433(7) Uani 1 1 d .
C26 C 0.9807(3) 0.9272(3) 0.8335(2) 0.0435(7) Uani 1 1 d .
C27 C 0.9154(3) 0.9684(3) 0.7891(2) 0.0433(7) Uani 1 1 d .
C29 C 0.6828(3) 0.8998(3) 0.6091(3) 0.0507(8) Uani 1 1 d .
H29A H 0.6142 0.8641 0.6353 0.061 Uiso 1 1 calc R
H29B H 0.6220 0.9216 0.5627 0.061 Uiso 1 1 calc R
C30 C 0.7425(4) 0.8173(3) 0.5420(3) 0.0482(8) Uani 1 1 d .
H30A H 0.6589 0.7475 0.4969 0.058 Uiso 1 1 calc R
H30B H 0.8192 0.8061 0.5899 0.058 Uiso 1 1 calc R
C31 C 0.8121(3) 0.8481(3) 0.4705(3) 0.0454(7) Uani 1 1 d .
H31A H 0.8981 0.9167 0.5151 0.054 Uiso 1 1 calc R
H31B H 0.7366 0.8606 0.4230 0.054 Uiso 1 1 calc R
C32 C 0.8668(3) 0.7604(3) 0.4030(2) 0.0425(7) Uani 1 1 d .
H32A H 0.9558 0.7580 0.4497 0.051 Uiso 1 1 calc R
H32B H 0.7866 0.6891 0.3694 0.051 Uiso 1 1 calc R
C33 C 0.9083(4) 0.7801(3) 0.3170(3) 0.0495(8) Uani 1 1 d .
H33A H 0.9908 0.8503 0.3511 0.059 Uiso 1 1 calc R
H33B H 0.8203 0.7857 0.2725 0.059 Uiso 1 1 calc R
C50 C 0.9921(5) 0.3500(4) 0.3854(3) 0.0847(13) Uani 1 1 d .
H50A H 0.9663 0.2713 0.3462 0.127 Uiso 1 1 calc R
H50B H 1.0648 0.3780 0.4567 0.127 Uiso 1 1 calc R
H50C H 1.0363 0.3832 0.3472 0.127 Uiso 1 1 calc R
C51 C 0.8521(4) 0.3771(3) 0.3950(3) 0.0598(9) Uani 1 1 d .
C52 C 0.7842(5) 0.4178(3) 0.3343(3) 0.0693(11) Uani 1 1 d .
H52 H 0.8287 0.4310 0.2871 0.083 Uiso 1 1 calc R
C53 C 0.6540(5) 0.4399(4) 0.3397(4) 0.0867(14) Uani 1 1 d .
H53 H 0.6106 0.4696 0.2981 0.104 Uiso 1 1 calc R
C54 C 0.5867(6) 0.4186(5) 0.4064(4) 0.1065(18) Uani 1 1 d .
H54 H 0.4945 0.4309 0.4088 0.128 Uiso 1 1 calc R
C55 C 0.6553(6) 0.3789(4) 0.4704(4) 0.0950(16) Uani 1 1 d .
H55 H 0.6111 0.3655 0.5177 0.114 Uiso 1 1 calc R
C56 C 0.7859(6) 0.3597(3) 0.4643(3) 0.0752(12) Uani 1 1 d .
H56 H 0.8330 0.3338 0.5086 0.090 Uiso 1 1 calc R
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
C2 S1 C33 101.26(15)
C5 S2 C7 102.51(17)
C13 S3 C11 99.47(18)
C16 S4 C18 100.77(16)
C24 S5 C22 101.24(16)
C27 S6 C29 100.61(16)
C3 C2 S1 177.0(3)
C2 C3 C4 177.6(3)
C5 C4 C3 177.7(3)
C4 C5 S2 178.9(3)
C8 C7 S2 113.5(3)
C9 C8 C7 119.6(4)
C8 C9 C10 117.7(3)
C11 C10 C9 113.9(3)
C10 C11 S3 112.2(3)
C14 C13 S3 179.0(3)
C13 C14 C15 177.5(3)
C16 C15 C14 179.3(3)
C15 C16 S4 178.6(3)
C19 C18 S4 115.4(2)
C20 C19 C18 114.6(3)
C19 C20 C21 111.7(3)
C22 C21 C20 113.1(3)
C21 C22 S5 113.6(2)
C25 C24 S5 176.0(3)
C24 C25 C26 176.6(3)
C27 C26 C25 179.0(4)
C26 C27 S6 178.3(3)
C30 C29 S6 116.3(2)
C29 C30 C31 114.7(3)
C30 C31 C32 112.1(3)
C33 C32 C31 112.3(3)
C32 C33 S1 113.8(2)
C52 C51 C56 117.9(4)
C52 C51 C50 121.3(4)
C56 C51 C50 120.8(4)
C53 C52 C51 122.0(4)
C52 C53 C54 119.3(4)
C53 C54 C55 119.6(5)
C56 C55 C54 119.4(4)
C55 C56 C51 121.6(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C2 1.673(4)
S1 C33 1.822(3)
S2 C5 1.673(4)
S2 C7 1.789(4)
S3 C13 1.668(4)
S3 C11 1.845(4)
S4 C16 1.678(4)
S4 C18 1.813(4)
S5 C24 1.679(3)
S5 C22 1.814(4)
S6 C27 1.679(3)
S6 C29 1.832(3)
C2 C3 1.209(4)
C3 C4 1.370(5)
C4 C5 1.209(4)
C7 C8 1.499(6)
C8 C9 1.392(5)
C9 C10 1.527(5)
C10 C11 1.486(5)
C13 C14 1.204(4)
C14 C15 1.360(5)
C15 C16 1.210(4)
C18 C19 1.524(5)
C19 C20 1.516(4)
C20 C21 1.524(4)
C21 C22 1.514(4)
C24 C25 1.205(4)
C25 C26 1.360(4)
C26 C27 1.207(4)
C29 C30 1.514(4)
C30 C31 1.518(4)
C31 C32 1.530(4)
C32 C33 1.513(4)
C50 C51 1.504(5)
C51 C52 1.372(5)
C51 C56 1.389(5)
C52 C53 1.372(6)
C53 C54 1.382(7)
C54 C55 1.400(7)
C55 C56 1.363(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155339
