#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006171.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_2006171 loop_ _publ_author_name 'Shimizu, Toshio' 'Iwata, Kazuko' 'Kondo, Mitsuru' 'Kitagawa, Susumu' 'Kamigata, Nobumasa' _publ_section_title ; meso-3,3'-Bi(1,2,4-trithiacyclohex-5-enyl) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 748 _journal_page_last 749 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C6 H6 S6' _chemical_formula_sum 'C6 H6 S6' _chemical_formula_weight 270.47 _chemical_melting_point 128.0(5) _chemical_name_common meso-3,3'-bi(1,2,4-trithiacyclohex-5-enyl) _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 103.190(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.111(2) _cell_length_b 6.1460(10) _cell_length_c 10.2420(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 19.9 _cell_measurement_theta_min 19.7 _cell_volume 497.10(16) _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_data_reduction TEXSAN _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Shelsrick, 1986)' _diffrn_ambient_temperature 293.2 _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0123 _diffrn_reflns_av_sigmaI/netI 0.014 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 27.55 _diffrn_reflns_theta_min 2.04 _diffrn_standards_decay_% 0.29 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.313 _exptl_absorpt_correction_T_max 0.674 _exptl_absorpt_correction_T_min 0.572 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.807 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 276 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.26 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 3.901 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 67 _refine_ls_number_reflns 1073 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .0286 _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_wR_factor_obs .0345 _reflns_number_observed 1073 _reflns_number_total 1257 _reflns_observed_criterion >3\s(I) _[local]_cod_data_source_file ab1429.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '127.5-128.5' was changed to '128.0(5)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '127.5-128.5' was changed to '128.0(5)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 497.10(10) _cod_database_code 2006171 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' 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 .0366(3) .0581(3) .0288(2) .0060(2) .0066(2) .0001(2) S2 .0451(3) .0390(3) .0568(3) .0074(2) .0121(3) -.0088(2) S3 .0343(3) .0383(3) .0466(3) -.0020(2) .0019(2) -.0095(2) C1 .0299(9) .0290(9) .0314(9) .0038(7) .0045(7) .0036(7) C2 .0390(10) .0500(10) .0380(10) .0142(10) .0082(9) .0054(10) C3 .0289(9) .0570(10) .0347(10) .0034(9) .0000(8) .0003(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy S1 .13736(6) -.09228(9) .34238(5) .04130(10) Uani d . . 1.00 S2 .21887(7) -.37128(9) .44480(6) .0469(2) Uani d . . 1.00 S3 .24948(6) .13342(8) .60734(5) .04090(10) Uani d . . 1.00 C1 .0696(2) .0570(3) .4742(2) .0305(4) Uani d . . 1.00 C2 .3869(3) -.2711(4) .5672(2) .0427(6) Uani d . . 1.00 C3 .3933(2) -.0785(4) .6243(2) .0413(5) Uani d . . 1.00 H1 .033(3) .198(4) .437(2) .049(6) Uiso calc . . 1.00 H2 .481(3) -.365(3) .588(2) .048(6) Uiso calc . . 1.00 H3 .492(3) -.035(4) .682(2) .056(7) Uiso calc . . 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 S2 . . 2.0398(8) yes S1 C1 . . 1.818(2) yes S2 C2 . . 1.741(2) yes S3 C1 . . 1.817(2) yes S3 C3 . . 1.731(2) yes C1 C1 . 3_556 1.521(4) yes C2 C3 . . 1.316(3) yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_reflns_number 1340 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 0 0 2 -1 1 -1 -1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S2 S1 C1 . . 99.18(6) yes S1 S2 C2 . . 100.48(8) yes C1 S3 C3 . . 106.75(9) yes S1 C1 S3 . . 111.13(9) yes S1 C1 C1 . 3_556 113.5(2) yes S1 C1 H1 . . 106.0(10) no S3 C1 C1 . 3_556 113.0(2) yes S3 C1 H1 . . 100.0(10) no C1 C1 H1 3_556 . 111.0(10) no S2 C2 C3 . . 125.7(2) yes S2 C2 H2 . . 114.0(10) no C3 C2 H2 . . 120.0(10) no S3 C3 C2 . . 132.5(2) yes S3 C3 H3 . . 108.0(10) no C2 C3 H3 . . 119.0(10) no 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 S2 S3 3.4511(8) 1_545 no C3 C3 3.524(4) 3_656 no _journal_paper_doi 10.1107/S0108270197002230