#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002902.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_2002902 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 88 _journal_page_last 91 _publ_section_title ; 2,4,6-Trihexyl-1,3,5-trithiane ; loop_ _publ_author_name 'Nora Veldman' 'Anthony L. Spek' 'Jilles J. H. Edema' 'Richard M. Kellogg' _chemical_formula_moiety 'C21 H42 S3' _chemical_formula_sum 'C21 H42 S3' _chemical_formula_weight 390.76 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _symmetry_space_group_name_H-M 'P 21' _cell_length_a 18.0105(12) _cell_length_b 4.2413(3) _cell_length_c 30.660(2) _cell_angle_alpha 90 _cell_angle_beta 93.297(5) _cell_angle_gamma 90 _cell_volume 2338.2(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.110 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 15.3 _exptl_absorpt_coefficient_mu 0.31 _cell_measurement_temperature 150 _exptl_crystal_description transparent _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_colour colourless _diffrn_measurement_device 'Enraf Nonius CAD4 Turbo' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 9710 _reflns_number_total 4697 _reflns_number_observed 2159 _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.11 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 3.5 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0694 _refine_ls_wR_factor_obs 0.1286 _refine_ls_wR_factor_all 0.1768 _refine_ls_goodness_of_fit_obs 1.143 _refine_ls_goodness_of_fit_all 0.921 _refine_ls_number_reflns 4684 _refine_ls_number_parameters 438 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_weighting_scheme ; w = 1/[\s^2^(F~o~^2^) + (0.0498P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.527 _refine_diff_density_min -0.532 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.1234 H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0006 0.0000 C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881 _refine_ls_abs_structure_Flack 0.00(25) ; locally modified version of CAD-4 Software (Enraf-Nonius, 1989) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1 1.000 0.75473(14) 0.5898(7) 0.09109(8) 0.0201(9) S2 1.000 0.90439(14) 0.5527(8) 0.05012(8) 0.0218(10) S3 1.000 0.76251(13) 0.5886(8) -0.00764(8) 0.0211(10) C1 1.000 0.8447(5) 0.408(3) 0.0907(3) 0.023(4) C2 1.000 0.8540(5) 0.418(3) 0.0018(3) 0.019(3) C3 1.000 0.7164(5) 0.443(3) 0.0395(3) 0.017(3) C7 1.000 0.8867(6) 0.440(3) 0.1356(3) 0.027(4) C8 1.000 0.8402(5) 0.308(3) 0.1737(3) 0.024(3) C9 1.000 0.8888(6) 0.252(3) 0.2151(3) 0.033(4) C10 1.000 0.8435(6) 0.129(3) 0.2514(3) 0.026(3) C11 1.000 0.8937(6) 0.048(4) 0.2930(3) 0.031(4) C12 1.000 0.8484(6) -0.086(3) 0.3292(4) 0.040(4) C13 1.000 0.8992(5) 0.478(3) -0.0377(3) 0.020(3) C14 1.000 0.8636(6) 0.377(3) -0.0813(3) 0.025(4) C15 1.000 0.9120(6) 0.412(3) -0.1198(3) 0.028(4) C16 1.000 0.8717(6) 0.318(3) -0.1623(3) 0.032(4) C17 1.000 0.9189(5) 0.338(4) -0.2017(3) 0.041(5) C18 1.000 0.8798(7) 0.252(5) -0.2445(4) 0.061(6) C19 1.000 0.6328(5) 0.528(3) 0.0330(3) 0.025(4) C20 1.000 0.5869(5) 0.445(3) 0.0700(3) 0.020(3) C21 1.000 0.5041(5) 0.515(3) 0.0606(3) 0.029(4) C22 1.000 0.4570(5) 0.448(3) 0.0983(3) 0.026(4) C23 1.000 0.3740(5) 0.525(3) 0.0882(3) 0.025(4) C24 1.000 0.3252(6) 0.458(3) 0.1252(3) 0.030(4) S4 1.000 0.26409(14) -0.2133(8) 0.57866(8) 0.0209(10) S5 1.000 0.40816(14) -0.1805(7) 0.53217(9) 0.0228(11) S6 1.000 0.26010(13) -0.2222(8) 0.47960(8) 0.0214(11) C4 1.000 0.3545(5) -0.021(3) 0.5753(3) 0.023(4) C5 1.000 0.3518(5) -0.040(3) 0.4853(3) 0.016(3) C6 1.000 0.2179(5) -0.076(3) 0.5273(3) 0.023(4) C25 1.000 0.3977(5) -0.043(3) 0.6188(3) 0.022(3) C26 1.000 0.3585(5) 0.064(3) 0.6577(3) 0.019(3) C27 1.000 0.4071(6) 0.120(3) 0.6987(3) 0.028(4) C28 1.000 0.3668(6) 0.245(3) 0.7365(4) 0.033(4) C29 1.000 0.4166(6) 0.319(4) 0.7773(3) 0.037(4) C30 1.000 0.3746(7) 0.434(3) 0.8150(4) 0.045(5) C31 1.000 0.3942(6) -0.108(3) 0.4448(3) 0.025(4) C32 1.000 0.3522(6) -0.006(3) 0.4021(3) 0.027(4) C33 1.000 0.3949(6) -0.045(3) 0.3613(3) 0.032(4) C34 1.000 0.3514(5) 0.040(3) 0.3192(3) 0.032(4) C35 1.000 0.3943(6) 0.007(3) 0.2791(3) 0.034(4) C36 1.000 0.3498(6) 0.097(5) 0.2367(3) 0.056(5) C37 1.000 0.1366(5) -0.166(4) 0.5244(3) 0.024(4) C38 1.000 0.0941(5) -0.058(3) 0.5644(3) 0.020(3) C39 1.000 0.0131(5) -0.140(3) 0.5596(3) 0.025(4) C40 1.000 -0.0286(6) -0.074(3) 0.6001(3) 0.030(4) C41 1.000 -0.1105(5) -0.151(3) 0.5959(3) 0.031(4) C42 1.000 -0.1509(6) -0.073(3) 0.6364(4) 0.044(5) H1 1.000 0.8367(5) 0.178(3) 0.0851(3) 0.0280 H2 1.000 0.8477(5) 0.184(3) 0.0046(3) 0.0230 H3 1.000 0.7207(5) 0.208(3) 0.0398(3) 0.0200 H7A 1.000 0.8984(6) 0.665(3) 0.1413(3) 0.0320 H7B 1.000 0.9343(6) 0.324(3) 0.1353(3) 0.0320 H8A 1.000 0.8005(5) 0.461(3) 0.1799(3) 0.0280 H8B 1.000 0.8161(5) 0.108(3) 0.1643(3) 0.0280 H9A 1.000 0.9282(6) 0.098(3) 0.2091(3) 0.0390 H9B 1.000 0.9133(6) 0.452(3) 0.2245(3) 0.0390 H10A 1.000 0.8163(6) -0.063(3) 0.2413(3) 0.0320 H10B 1.000 0.8065(6) 0.290(3) 0.2588(3) 0.0320 H11A 1.000 0.9319(6) -0.107(4) 0.2854(3) 0.0370 H11B 1.000 0.9197(6) 0.242(4) 0.3037(3) 0.0370 H12A 1.000 0.819(3) 0.082(5) 0.3418(16) 0.0600 H12B 1.000 0.8821(7) -0.178(16) 0.3520(13) 0.0600 H12C 1.000 0.815(3) -0.250(12) 0.3170(6) 0.0600 H13A 1.000 0.9099(5) 0.706(3) -0.0391(3) 0.0250 H13B 1.000 0.9473(5) 0.367(3) -0.0332(3) 0.0250 H14A 1.000 0.8178(6) 0.503(3) -0.0872(3) 0.0300 H14B 1.000 0.8486(6) 0.153(3) -0.0791(3) 0.0300 H15A 1.000 0.9283(6) 0.634(3) -0.1218(3) 0.0330 H15B 1.000 0.9569(6) 0.279(3) -0.1149(3) 0.0330 H16A 1.000 0.8277(6) 0.456(3) -0.1674(3) 0.0390 H16B 1.000 0.8536(6) 0.099(3) -0.1596(3) 0.0390 H17A 1.000 0.9380(5) 0.556(4) -0.2038(3) 0.0490 H17B 1.000 0.9623(5) 0.197(4) -0.1967(3) 0.0490 H18A 1.000 0.9160(11) 0.24(2) -0.2672(8) 0.0910 H18B 1.000 0.842(4) 0.412(13) -0.2525(16) 0.0910 H18C 1.000 0.856(5) 0.046(11) -0.2420(10) 0.0910 H19A 1.000 0.6285(5) 0.758(3) 0.0277(3) 0.0300 H19B 1.000 0.6119(5) 0.420(3) 0.0064(3) 0.0300 H20A 1.000 0.6050(5) 0.565(3) 0.0962(3) 0.0240 H20B 1.000 0.5933(5) 0.218(3) 0.0767(3) 0.0240 H21A 1.000 0.4983(5) 0.739(3) 0.0523(3) 0.0350 H21B 1.000 0.4857(5) 0.386(3) 0.0353(3) 0.0350 H22A 1.000 0.4757(5) 0.574(3) 0.1238(3) 0.0310 H22B 1.000 0.4619(5) 0.223(3) 0.1062(3) 0.0310 H23A 1.000 0.3694(5) 0.751(3) 0.0804(3) 0.0300 H23B 1.000 0.3558(5) 0.401(3) 0.0625(3) 0.0300 H24A 1.000 0.326(3) 0.232(4) 0.1315(14) 0.0450 H24B 1.000 0.2742(10) 0.526(15) 0.1171(9) 0.0450 H24C 1.000 0.344(2) 0.574(12) 0.1513(7) 0.0450 H4 1.000 0.3454(5) 0.207(3) 0.5688(3) 0.0270 H5 1.000 0.3455(5) 0.193(3) 0.4880(3) 0.0190 H6 1.000 0.2211(5) 0.159(3) 0.5268(3) 0.0280 H25A 1.000 0.4128(5) -0.265(3) 0.6235(3) 0.0260 H25B 1.000 0.4436(5) 0.084(3) 0.6171(3) 0.0260 H26A 1.000 0.3206(5) -0.095(3) 0.6641(3) 0.0230 H26B 1.000 0.3319(5) 0.263(3) 0.6500(3) 0.0230 H27A 1.000 0.4314(6) -0.081(3) 0.7075(3) 0.0340 H27B 1.000 0.4467(6) 0.272(3) 0.6920(3) 0.0340 H28A 1.000 0.3293(6) 0.087(3) 0.7444(4) 0.0400 H28B 1.000 0.3399(6) 0.439(3) 0.7272(4) 0.0400 H29A 1.000 0.4447(6) 0.127(4) 0.7863(3) 0.0440 H29B 1.000 0.4532(6) 0.482(4) 0.7698(3) 0.0440 H30A 1.000 0.4097(7) 0.492(18) 0.8392(11) 0.0670 H30B 1.000 0.342(3) 0.266(7) 0.8244(17) 0.0670 H30C 1.000 0.345(4) 0.619(12) 0.8059(9) 0.0670 H31A 1.000 0.4043(6) -0.337(3) 0.4434(3) 0.0290 H31B 1.000 0.4426(6) 0.002(3) 0.4475(3) 0.0290 H32A 1.000 0.3056(6) -0.129(3) 0.3986(3) 0.0320 H32B 1.000 0.3383(6) 0.219(3) 0.4048(3) 0.0320 H33A 1.000 0.4401(6) 0.087(3) 0.3641(3) 0.0390 H33B 1.000 0.4111(6) -0.268(3) 0.3594(3) 0.0390 H34A 1.000 0.3067(5) -0.095(3) 0.3161(3) 0.0380 H34B 1.000 0.3342(5) 0.261(3) 0.3213(3) 0.0380 H35A 1.000 0.4110(6) -0.214(3) 0.2767(3) 0.0410 H35B 1.000 0.4391(6) 0.142(3) 0.2822(3) 0.0410 H36A 1.000 0.3813(17) 0.07(2) 0.2119(5) 0.0840 H36B 1.000 0.333(4) 0.317(8) 0.2385(12) 0.0840 H36C 1.000 0.306(3) -0.040(14) 0.2326(15) 0.0840 H37A 1.000 0.1325(5) -0.398(4) 0.5217(3) 0.0290 H37B 1.000 0.1125(5) -0.072(4) 0.4977(3) 0.0290 H38A 1.000 0.1166(5) -0.158(3) 0.5911(3) 0.0240 H38B 1.000 0.0994(5) 0.174(3) 0.5678(3) 0.0240 H39A 1.000 0.0082(5) -0.367(3) 0.5523(3) 0.0290 H39B 1.000 -0.0103(5) -0.018(3) 0.5349(3) 0.0290 H40A 1.000 -0.0054(6) -0.198(3) 0.6247(3) 0.0370 H40B 1.000 -0.0227(6) 0.152(3) 0.6076(3) 0.0370 H41A 1.000 -0.1166(5) -0.378(3) 0.5894(3) 0.0370 H41B 1.000 -0.1337(5) -0.032(3) 0.5709(3) 0.0370 H42A 1.000 -0.137(3) -0.224(12) 0.6596(9) 0.0660 H42B 1.000 -0.2047(6) -0.086(18) 0.6297(8) 0.0660 H42C 1.000 -0.138(3) 0.141(8) 0.6461(15) 0.0660 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 S1 0.0178(13) 0.0013(15) 0.0014(10) 0.017(2) -0.0013(14) 0.0255(15) S2 0.0175(13) -0.0006(15) 0.0012(11) 0.022(2) -0.0002(15) 0.026(2) S3 0.0164(13) 0.004(2) 0.0011(11) 0.021(2) 0.001(2) 0.026(2) C1 0.020(6) 0.004(5) 0.007(5) 0.011(6) -0.003(5) 0.039(7) C2 0.024(6) -0.001(5) 0.000(5) 0.011(6) -0.002(5) 0.021(6) C3 0.015(5) -0.002(5) 0.003(4) 0.011(6) 0.003(5) 0.025(6) C7 0.038(7) -0.001(6) 0.002(5) 0.026(7) 0.000(5) 0.016(6) C8 0.020(5) -0.004(6) 0.004(4) 0.015(6) 0.010(6) 0.036(6) C9 0.037(7) -0.002(7) -0.006(5) 0.027(8) 0.006(6) 0.033(7) C10 0.034(6) 0.004(6) -0.001(5) 0.017(6) -0.013(5) 0.028(6) C11 0.037(6) -0.001(7) -0.007(5) 0.031(7) 0.002(6) 0.024(6) C12 0.050(8) 0.009(7) -0.008(6) 0.031(8) 0.000(6) 0.038(7) C13 0.013(5) 0.003(5) 0.006(4) 0.021(7) -0.012(5) 0.028(6) C14 0.023(6) -0.010(10) 0.004(5) 0.009(7) -0.002(5) 0.044(7) C15 0.021(6) -0.009(6) 0.007(5) 0.030(7) 0.001(5) 0.033(7) C16 0.032(6) 0.003(7) 0.006(5) 0.020(7) 0.002(7) 0.045(7) C17 0.022(6) -0.014(7) 0.013(5) 0.066(10) -0.015(8) 0.036(7) C18 0.065(9) -0.016(10) 0.005(6) 0.077(13) 0.011(9) 0.040(8) C19 0.015(6) 0.000(6) -0.005(5) 0.014(7) -0.007(6) 0.044(7) C20 0.025(6) 0.000(5) 0.010(5) 0.014(6) -0.004(5) 0.021(6) C21 0.015(5) 0.008(6) 0.001(5) 0.034(9) 0.011(6) 0.037(7) C22 0.023(6) -0.002(5) -0.003(5) 0.016(6) 0.002(5) 0.037(7) C23 0.022(6) -0.003(5) -0.007(5) 0.018(7) 0.001(5) 0.033(6) C24 0.028(6) 0.004(6) 0.003(5) 0.031(7) -0.001(5) 0.032(7) S4 0.0183(13) 0.0006(15) -0.0014(11) 0.016(2) 0.003(2) 0.028(2) S5 0.0182(14) 0.0025(15) -0.0001(11) 0.019(2) 0.002(2) 0.031(2) S6 0.0190(14) 0.000(2) -0.0003(11) 0.019(2) -0.0025(15) 0.026(2) C4 0.012(5) 0.010(5) 0.001(5) 0.017(7) 0.003(5) 0.039(7) C5 0.022(6) -0.010(5) -0.002(4) 0.012(6) -0.002(4) 0.015(6) C6 0.030(6) 0.005(6) 0.011(5) 0.009(6) 0.001(5) 0.032(7) C25 0.009(5) -0.008(5) -0.003(5) 0.017(6) 0.007(5) 0.038(7) C26 0.019(5) -0.001(5) 0.005(4) 0.011(6) 0.013(6) 0.027(6) C27 0.042(7) -0.001(6) -0.013(5) 0.019(7) 0.008(5) 0.022(6) C28 0.019(6) 0.000(6) 0.008(5) 0.025(8) 0.004(6) 0.056(8) C29 0.041(7) -0.016(7) 0.010(5) 0.033(8) 0.011(7) 0.037(7) C30 0.059(9) 0.004(7) 0.012(6) 0.039(9) -0.002(6) 0.037(8) C31 0.028(6) 0.004(5) -0.003(5) 0.021(7) -0.003(5) 0.024(6) C32 0.028(6) -0.005(5) 0.006(5) 0.019(7) 0.003(5) 0.035(7) C33 0.039(7) -0.004(6) 0.016(6) 0.018(7) 0.015(6) 0.042(8) C34 0.024(6) 0.002(6) -0.004(5) 0.032(7) 0.010(7) 0.039(7) C35 0.038(7) 0.000(6) 0.009(5) 0.039(9) 0.001(6) 0.026(6) C36 0.060(8) 0.013(10) 0.001(6) 0.079(11) 0.014(9) 0.030(7) C37 0.012(5) 0.001(6) -0.001(4) 0.029(8) 0.002(6) 0.032(6) C38 0.018(6) 0.005(5) -0.005(4) 0.016(6) -0.005(5) 0.025(6) C39 0.019(6) 0.003(5) -0.004(5) 0.013(7) 0.005(5) 0.041(7) C40 0.027(6) -0.006(6) 0.010(5) 0.028(7) 0.002(6) 0.037(7) C41 0.019(6) -0.012(6) -0.001(5) 0.038(9) 0.004(6) 0.035(7) C42 0.028(7) -0.019(7) 0.017(6) 0.049(9) -0.005(7) 0.057(8)