#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011266.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_2011266 loop_ _publ_author_name 'Sen, Liao' 'Su, Cheng-Yong' 'Zhang, Ze-Fu' 'Liu, Han-Qin' 'Zhu, Hai-Liang' _publ_section_title ; 1,2-Bis(8-quinolylthiomethyl)benzene ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e348 _journal_page_last e349 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C26 H20 N2 S2' _chemical_formula_weight 424.56 _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 112.68(6) _cell_angle_beta 95.20(7) _cell_angle_gamma 106.05(6) _cell_formula_units_Z 2 _cell_length_a 9.230(8) _cell_length_b 10.907(6) _cell_length_c 12.056(12) _cell_measurement_reflns_used 26 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14 _cell_measurement_theta_min 6 _cell_volume 1049.2(17) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1996)' _computing_data_reduction XSCANS _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .958 _diffrn_measured_fraction_theta_max .958 _diffrn_measurement_device_type 'Siemens R3m' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .040 _diffrn_reflns_av_sigmaI/netI .0447 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 3961 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.15 _diffrn_standards_decay_% 3 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .270 _exptl_absorpt_correction_T_max .918 _exptl_absorpt_correction_T_min .869 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 444 _exptl_crystal_size_max .54 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .24 _refine_diff_density_max .175 _refine_diff_density_min -.169 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 271 _refine_ls_number_reflns 3949 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all .082 _refine_ls_R_factor_gt .046 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.2725P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .111 _reflns_number_gt 2680 _reflns_number_total 3949 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qa0350.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_cell_volume 1049.2(15) _cod_database_code 2011266 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 -.10278(9) .91292(7) .76344(7) .0609(2) Uani d . 1 . . S S2 .02814(9) .66576(7) .35767(6) .0543(2) Uani d . 1 . . S N1 -.3535(3) .7449(2) .5271(2) .0559(6) Uani d . 1 . . N N2 -.0544(2) .4118(2) .13568(19) .0495(5) Uani d . 1 . . N C1 -.4562(4) .6779(3) .4217(3) .0642(8) Uani d . 1 . . C H1A -.4222 .6834 .3503 .080 Uiso d R 1 . . H C2 -.6117(4) .6011(3) .4061(3) .0690(8) Uani d . 1 . . C H2A -.6806 .5548 .3263 .080 Uiso d R 1 . . H C3 -.6609(4) .5918(3) .5063(3) .0668(8) Uani d . 1 . . C H3A -.7670 .5409 .4992 .080 Uiso d R 1 . . H C4 -.5570(3) .6588(3) .6214(3) .0543(7) Uani d . 1 . . C C5 -.4027(3) .7364(3) .6289(3) .0495(7) Uani d . 1 . . C C6 -.6011(4) .6529(3) .7290(3) .0667(9) Uani d . 1 . . C H6A -.7057 .6004 .7242 .080 Uiso d R 1 . . H C7 -.4978(4) .7206(4) .8381(3) .0742(9) Uani d . 1 . . C H7A -.5291 .7166 .9108 .080 Uiso d R 1 . . H C8 -.3443(4) .7972(3) .8463(3) .0664(8) Uani d . 1 . . C H8A -.2723 .8450 .9247 .080 Uiso d R 1 . . H C9 -.2954(3) .8059(3) .7444(3) .0539(7) Uani d . 1 . . C C10 -.0182(3) .7842(3) .6765(2) .0493(6) Uani d . 1 . . C H10A -.0805 .7270 .5944 .080 Uiso d R 1 . . H H10B -.0115 .7237 .7158 .080 Uiso d R 1 . . H C11 .1406(3) .8656(2) .6724(2) .0450(6) Uani d . 1 . . C C12 .2627(3) .9180(3) .7736(2) .0529(7) Uani d . 1 . . C H12A .2438 .8995 .8436 .080 Uiso d R 1 . . H C13 .4093(3) .9954(3) .7746(3) .0641(8) Uani d . 1 . . C H13A .4917 1.0300 .8452 .080 Uiso d R 1 . . H C14 .4368(3) 1.0232(3) .6750(3) .0682(9) Uani d . 1 . . C H14A .5393 1.0755 .6751 .080 Uiso d R 1 . . H C15 .3171(3) .9740(3) .5745(3) .0619(8) Uani d . 1 . . C H15A .3353 .9951 .5057 .080 Uiso d R 1 . . H C16 .1682(3) .8961(2) .5722(2) .0471(6) Uani d . 1 . . C C17 .0417(3) .8442(3) .4598(2) .0525(7) Uani d . 1 . . C H17A -.0543 .8427 .4850 .080 Uiso d R 1 . . H H17B .0629 .9051 .4189 .080 Uiso d R 1 . . H C18 -.1026(3) .6303(2) .2248(2) .0423(6) Uani d . 1 . . C C19 -.1772(3) .7182(3) .2125(2) .0513(7) Uani d . 1 . . C H19A -.1612 .8062 .2818 .080 Uiso d R 1 . . H C20 -.2750(3) .6826(3) .1010(3) .0583(7) Uani d . 1 . . C H20A -.3263 .7462 .0955 .080 Uiso d R 1 . . H C21 -.2993(3) .5599(3) .0010(3) .0566(7) Uani d . 1 . . C H21A -.3663 .5373 -.0750 .080 Uiso d R 1 . . H C22 -.2260(3) .4652(3) .0091(2) .0468(6) Uani d . 1 . . C C23 -.1278(3) .4990(2) .1215(2) .0405(6) Uani d . 1 . . C C24 -.2437(3) .3364(3) -.0913(2) .0579(7) Uani d . 1 . . C H24A -.3081 .3097 -.1697 .080 Uiso d R 1 . . H C25 -.1700(3) .2509(3) -.0764(3) .0608(8) Uani d . 1 . . C H25A -.1814 .1625 -.1435 .080 Uiso d R 1 . . H C26 -.0770(3) .2927(3) .0387(3) .0565(7) Uani d . 1 . . C H26A -.0246 .2313 .0479 .080 Uiso d R 1 . . H 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 .0565(5) .0515(4) .0680(5) .0183(4) .0248(4) .0166(4) S2 .0668(5) .0514(4) .0432(4) .0293(4) .0069(3) .0136(3) N1 .0569(15) .0625(15) .0629(15) .0257(12) .0235(13) .0357(13) N2 .0587(14) .0447(12) .0513(13) .0224(11) .0211(11) .0217(11) C1 .073(2) .074(2) .067(2) .0374(18) .0255(18) .0410(18) C2 .065(2) .070(2) .074(2) .0319(17) .0107(17) .0287(17) C3 .0500(18) .0572(18) .101(3) .0239(15) .0200(18) .0372(18) C4 .0516(17) .0511(16) .078(2) .0251(14) .0253(16) .0380(15) C5 .0495(16) .0506(15) .0680(18) .0263(13) .0263(14) .0362(14) C6 .0543(19) .076(2) .101(3) .0300(16) .0388(19) .059(2) C7 .077(2) .100(3) .084(2) .043(2) .047(2) .063(2) C8 .067(2) .086(2) .069(2) .0373(18) .0299(16) .0454(18) C9 .0521(17) .0573(17) .0671(19) .0259(14) .0255(15) .0338(15) C10 .0479(15) .0475(15) .0529(15) .0158(12) .0139(12) .0216(12) C11 .0464(15) .0365(13) .0476(15) .0155(11) .0118(12) .0124(11) C12 .0561(18) .0504(16) .0491(16) .0202(14) .0105(14) .0171(13) C13 .0521(18) .0552(18) .0621(19) .0131(15) .0033(15) .0075(15) C14 .0499(18) .0536(18) .073(2) .0021(14) .0201(17) .0080(16) C15 .067(2) .0477(16) .0571(18) .0092(15) .0271(16) .0130(14) C16 .0532(17) .0379(13) .0431(14) .0147(12) .0147(12) .0099(11) C17 .0668(18) .0442(15) .0455(15) .0218(13) .0141(13) .0158(12) C18 .0439(15) .0468(14) .0385(13) .0161(12) .0153(11) .0189(12) C19 .0600(17) .0527(16) .0484(16) .0281(14) .0190(13) .0213(13) C20 .0611(18) .0660(18) .0600(18) .0344(15) .0151(15) .0301(15) C21 .0559(18) .0658(18) .0485(16) .0220(15) .0057(13) .0253(14) C22 .0452(15) .0467(15) .0466(15) .0107(12) .0142(12) .0207(12) C23 .0426(14) .0401(13) .0419(14) .0130(11) .0174(11) .0195(11) C24 .0646(19) .0497(16) .0456(16) .0090(14) .0107(14) .0140(13) C25 .072(2) .0418(15) .0528(18) .0105(15) .0196(15) .0094(13) C26 .0663(19) .0443(15) .0666(19) .0231(14) .0302(16) .0254(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C9 . 1.774(3) ? S1 C10 . 1.817(3) ? S2 C18 . 1.757(3) ? S2 C17 . 1.819(3) ? N1 C1 . 1.315(4) ? N1 C5 . 1.374(3) ? N2 C26 . 1.316(3) ? N2 C23 . 1.362(3) ? C1 C2 . 1.400(4) ? C2 C3 . 1.358(4) ? C3 C4 . 1.404(4) ? C4 C6 . 1.414(4) ? C4 C5 . 1.416(4) ? C5 C9 . 1.420(4) ? C6 C7 . 1.349(4) ? C7 C8 . 1.404(4) ? C8 C9 . 1.374(4) ? C10 C11 . 1.505(4) ? C11 C12 . 1.393(4) ? C11 C16 . 1.399(4) ? C12 C13 . 1.379(4) ? C13 C14 . 1.375(4) ? C14 C15 . 1.380(4) ? C15 C16 . 1.393(4) ? C16 C17 . 1.508(4) ? C18 C19 . 1.368(3) ? C18 C23 . 1.429(3) ? C19 C20 . 1.399(4) ? C20 C21 . 1.354(4) ? C21 C22 . 1.409(4) ? C22 C24 . 1.412(4) ? C22 C23 . 1.414(4) ? C24 C25 . 1.350(4) ? C25 C26 . 1.396(4) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .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 C9 S1 C10 102.47(13) C18 S2 C17 102.22(13) C1 N1 C5 117.1(3) C26 N2 C23 117.0(2) N1 C1 C2 125.1(3) C3 C2 C1 118.1(3) C2 C3 C4 120.0(3) C3 C4 C6 122.7(3) C3 C4 C5 118.0(3) C6 C4 C5 119.4(3) N1 C5 C4 121.8(3) N1 C5 C9 119.1(2) C4 C5 C9 119.2(2) C7 C6 C4 120.6(3) C6 C7 C8 120.4(3) C9 C8 C7 121.3(3) C8 C9 C5 119.2(3) C8 C9 S1 118.8(2) C5 C9 S1 122.0(2) C11 C10 S1 107.03(17) C12 C11 C16 118.7(2) C12 C11 C10 119.4(2) C16 C11 C10 121.9(2) C13 C12 C11 121.2(3) C14 C13 C12 120.0(3) C13 C14 C15 119.8(3) C14 C15 C16 121.0(3) C15 C16 C11 119.3(2) C15 C16 C17 118.9(2) C11 C16 C17 121.8(2) C16 C17 S2 107.78(18) C19 C18 C23 118.8(2) C19 C18 S2 125.5(2) C23 C18 S2 115.66(19) C18 C19 C20 121.2(3) C21 C20 C19 121.3(3) C20 C21 C22 119.7(3) C21 C22 C24 123.1(3) C21 C22 C23 119.7(2) C24 C22 C23 117.2(2) N2 C23 C22 122.7(2) N2 C23 C18 118.1(2) C22 C23 C18 119.2(2) C25 C24 C22 119.6(3) C24 C25 C26 118.9(3) N2 C26 C25 124.5(3) _cod_database_fobs_code 2011266 _journal_paper_doi 10.1107/S0108270100009124