#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000420.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_4000420 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_name_common 'guandinium dodecylbenzenesulfonate' _chemical_formula_sum 'C19 H35 N3 O3 S' _chemical_formula_weight 385.56 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M P2(1)/n 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' _cell_length_a 7.9093(16) _cell_length_b 10.180(2) _cell_length_c 54.544(11) _cell_angle_alpha 90.00 _cell_angle_beta 93.94(3) _cell_angle_gamma 90.00 _cell_volume 4381.4(15) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 982 _cell_measurement_theta_min 5.223 _cell_measurement_theta_max 53.908 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.169 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 0.170 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.784629 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS, R. Blessing, 1995' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART Platform CCD' _diffrn_measurement_method 'area detector, omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26163 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_sigmaI/netI 0.0803 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -69 _diffrn_reflns_limit_l_max 69 _diffrn_reflns_theta_min 0.75 _diffrn_reflns_theta_max 27.14 _reflns_number_total 9625 _reflns_number_gt 6987 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+43.9482P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9625 _refine_ls_number_parameters 471 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1790 _refine_ls_R_factor_gt 0.1411 _refine_ls_wR_factor_ref 0.3650 _refine_ls_wR_factor_gt 0.3467 _refine_ls_goodness_of_fit_ref 1.245 _refine_ls_restrained_S_all 1.245 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.5161(2) 0.47463(18) 0.03944(3) 0.0224(4) Uani 1 1 d . . . S2 S 1.0262(2) 1.06934(19) 0.05624(3) 0.0255(4) Uani 1 1 d . . . O3 O 0.8686(6) 1.1296(6) 0.04621(9) 0.0302(12) Uani 1 1 d . . . C5 C 0.5237(9) 0.4330(7) 0.07045(14) 0.0253(15) Uani 1 1 d . . . N6 N 1.1410(8) 0.7027(7) -0.00360(12) 0.0297(15) Uani 1 1 d . . . H6A H 1.2409 0.6784 0.0030 0.036 Uiso 1 1 calc R . . H6B H 1.1340 0.7530 -0.0167 0.036 Uiso 1 1 calc R . . N7 N 0.8510(8) 0.7034(7) -0.00338(11) 0.0285(14) Uani 1 1 d . . . H7A H 0.7574 0.6798 0.0033 0.034 Uiso 1 1 calc R . . H7B H 0.8455 0.7537 -0.0165 0.034 Uiso 1 1 calc R . . N8 N 1.0098(7) 0.5877(6) 0.02607(11) 0.0277(14) Uani 1 1 d . . . H8A H 0.9168 0.5637 0.0328 0.033 Uiso 1 1 calc R . . H8B H 1.1093 0.5613 0.0324 0.033 Uiso 1 1 calc R . . C9 C 1.0001(9) 0.6631(7) 0.00639(12) 0.0222(15) Uani 1 1 d . . . C11 C 0.4288(10) 0.5019(8) 0.08719(14) 0.0325(18) Uani 1 1 d . . . H11 H 0.3573 0.5721 0.0815 0.039 Uiso 1 1 calc R . . N12 N 0.3761(8) 0.8354(7) 0.04493(13) 0.0350(16) Uani 1 1 d . . . H12A H 0.3771 0.7490 0.0448 0.042 Uiso 1 1 calc R . . H12B H 0.2791 0.8779 0.0449 0.042 Uiso 1 1 calc R . . C14 C 0.6314(11) 1.0921(9) 0.31346(15) 0.0368(19) Uani 1 1 d . . . H14A H 0.6551 0.9967 0.3143 0.044 Uiso 1 1 calc R . . H14B H 0.5097 1.1035 0.3084 0.044 Uiso 1 1 calc R . . C15 C 1.0283(10) 1.1492(8) 0.13860(15) 0.0329(18) Uani 1 1 d . . . C16 C 0.1880(12) 0.3410(9) 0.32207(16) 0.040(2) Uani 1 1 d . . . H16A H 0.3103 0.3427 0.3273 0.048 Uiso 1 1 calc R . . H16B H 0.1526 0.2478 0.3210 0.048 Uiso 1 1 calc R . . C17 C 0.7356(11) 1.1530(9) 0.29439(15) 0.0366(19) Uani 1 1 d . . . H17A H 0.8569 1.1450 0.3000 0.044 Uiso 1 1 calc R . . H17B H 0.7084 1.2478 0.2932 0.044 Uiso 1 1 calc R . . C18 C 0.2728(11) 0.3400(9) 0.27795(15) 0.0368(19) Uani 1 1 d . . . H18A H 0.3933 0.3477 0.2840 0.044 Uiso 1 1 calc R . . H18B H 0.2456 0.2453 0.2765 0.044 Uiso 1 1 calc R . . C19 C 0.5514(12) 0.3246(9) 0.14743(15) 0.039(2) Uani 1 1 d . . . H19A H 0.6720 0.3265 0.1536 0.047 Uiso 1 1 calc R . . H19B H 0.5141 0.2318 0.1478 0.047 Uiso 1 1 calc R . . C20 C 0.3684(10) 0.3437(8) 0.23470(14) 0.0332(18) Uani 1 1 d . . . H20A H 0.3455 0.2483 0.2332 0.040 Uiso 1 1 calc R . . H20B H 0.4866 0.3543 0.2416 0.040 Uiso 1 1 calc R . . N21 N 0.6637(8) 0.8376(7) 0.04535(14) 0.0398(17) Uani 1 1 d . . . H21A H 0.6637 0.7512 0.0452 0.048 Uiso 1 1 calc R . . H21B H 0.7602 0.8809 0.0456 0.048 Uiso 1 1 calc R . . C22 C 0.9229(11) 1.1594(9) 0.20772(15) 0.0373(19) Uani 1 1 d . . . H22A H 1.0409 1.1489 0.2147 0.045 Uiso 1 1 calc R . . H22B H 0.8973 1.2546 0.2073 0.045 Uiso 1 1 calc R . . C23 C 0.4384(10) 0.4683(8) 0.11201(14) 0.0313(17) Uani 1 1 d . . . H23 H 0.3723 0.5155 0.1229 0.038 Uiso 1 1 calc R . . C24 C 0.8232(10) 1.1527(8) 0.25051(14) 0.0338(18) Uani 1 1 d . . . H24A H 0.9425 1.1431 0.2570 0.041 Uiso 1 1 calc R . . H24B H 0.7986 1.2479 0.2492 0.041 Uiso 1 1 calc R . . C25 C 0.4664(10) 0.3419(8) 0.19119(14) 0.0323(18) Uani 1 1 d . . . H25A H 0.4395 0.2470 0.1900 0.039 Uiso 1 1 calc R . . H25B H 0.5855 0.3502 0.1979 0.039 Uiso 1 1 calc R . . C26 C 0.3533(10) 0.4045(9) 0.20890(14) 0.0348(18) Uani 1 1 d . . . H26A H 0.2343 0.3971 0.2022 0.042 Uiso 1 1 calc R . . H26B H 0.3812 0.4992 0.2103 0.042 Uiso 1 1 calc R . . C27 C 0.1637(11) 0.4010(9) 0.29683(15) 0.0379(19) Uani 1 1 d . . . H27A H 0.1897 0.4960 0.2981 0.045 Uiso 1 1 calc R . . H27B H 0.0431 0.3922 0.2909 0.045 Uiso 1 1 calc R . . C28 C 0.9115(10) 1.1069(9) 0.18119(15) 0.0362(19) Uani 1 1 d . . . H28A H 0.9411 1.0124 0.1813 0.043 Uiso 1 1 calc R . . H28B H 0.7937 1.1160 0.1740 0.043 Uiso 1 1 calc R . . C29 C 0.5206(10) 0.9018(8) 0.04527(14) 0.0323(18) Uani 1 1 d . . . C30 C 0.5420(9) 0.3680(7) 0.12098(14) 0.0276(16) Uani 1 1 d . . . C31 C 1.0303(11) 1.1812(9) 0.16549(14) 0.038(2) Uani 1 1 d . . . H31A H 1.0052 1.2760 0.1670 0.045 Uiso 1 1 calc R . . H31B H 1.1473 1.1673 0.1727 0.045 Uiso 1 1 calc R . . C32 C 0.9517(12) 1.0371(8) 0.12837(16) 0.042(2) Uani 1 1 d . . . H32 H 0.8975 0.9772 0.1386 0.050 Uiso 1 1 calc R . . C33 C 0.4508(11) 0.4007(8) 0.16544(13) 0.0323(18) Uani 1 1 d . . . H33A H 0.3299 0.4019 0.1594 0.039 Uiso 1 1 calc R . . H33B H 0.4914 0.4927 0.1662 0.039 Uiso 1 1 calc R . . C34 C 0.6680(11) 1.1528(8) 0.33911(15) 0.0366(19) Uani 1 1 d . . . H34A H 0.7905 1.1431 0.3438 0.044 Uiso 1 1 calc R . . H34B H 0.6431 1.2480 0.3380 0.044 Uiso 1 1 calc R . . C35 C 1.0308(9) 1.0985(7) 0.08825(13) 0.0234(15) Uani 1 1 d . . . C36 C 0.0913(12) 0.4079(10) 0.34169(16) 0.043(2) Uani 1 1 d . . . H36A H 0.1256 0.5014 0.3427 0.052 Uiso 1 1 calc R . . H36B H -0.0312 0.4050 0.3366 0.052 Uiso 1 1 calc R . . C37 C 0.9531(12) 1.0112(8) 0.10332(15) 0.039(2) Uani 1 1 d . . . H37 H 0.9009 0.9339 0.0966 0.047 Uiso 1 1 calc R . . C38 C 1.1056(12) 1.2328(9) 0.12283(17) 0.043(2) Uani 1 1 d . . . H38 H 1.1598 1.3096 0.1294 0.052 Uiso 1 1 calc R . . C39 C 0.7094(11) 1.0933(9) 0.26909(15) 0.0379(19) Uani 1 1 d . . . H39A H 0.5895 1.1054 0.2630 0.045 Uiso 1 1 calc R . . H39B H 0.7315 0.9977 0.2703 0.045 Uiso 1 1 calc R . . C40 C 0.2511(12) 0.4013(9) 0.25254(16) 0.040(2) Uani 1 1 d . . . H40A H 0.1324 0.3889 0.2459 0.048 Uiso 1 1 calc R . . H40B H 0.2722 0.4970 0.2540 0.048 Uiso 1 1 calc R . . C41 C 0.5699(11) 1.0949(9) 0.35935(15) 0.0373(19) Uani 1 1 d . . . H41A H 0.5877 0.9987 0.3598 0.045 Uiso 1 1 calc R . . H41B H 0.4475 1.1110 0.3555 0.045 Uiso 1 1 calc R . . C42 C 0.6281(10) 0.3328(8) 0.08008(15) 0.0345(18) Uani 1 1 d . . . H42 H 0.6964 0.2856 0.0695 0.041 Uiso 1 1 calc R . . C43 C 0.8058(11) 1.0936(9) 0.22473(14) 0.038(2) Uani 1 1 d . . . H43A H 0.8322 0.9986 0.2257 0.045 Uiso 1 1 calc R . . H43B H 0.6872 1.1032 0.2179 0.045 Uiso 1 1 calc R . . C44 C 0.1184(12) 0.3482(10) 0.36673(16) 0.045(2) Uani 1 1 d . . . H44A H 0.2415 0.3452 0.3714 0.054 Uiso 1 1 calc R . . H44B H 0.0760 0.2567 0.3661 0.054 Uiso 1 1 calc R . . N45 N 0.5207(9) 1.0326(7) 0.04631(16) 0.047(2) Uani 1 1 d . . . H45A H 0.6172 1.0758 0.0471 0.056 Uiso 1 1 calc R . . H45B H 0.4242 1.0757 0.0463 0.056 Uiso 1 1 calc R . . C46 C 0.6346(11) 0.3009(9) 0.10432(15) 0.038(2) Uani 1 1 d . . . H46 H 0.7050 0.2302 0.1100 0.045 Uiso 1 1 calc R . . C47 C 1.1076(11) 1.2098(9) 0.09802(16) 0.040(2) Uani 1 1 d . . . H47 H 1.1614 1.2700 0.0877 0.048 Uiso 1 1 calc R . . C48 C 0.6207(13) 1.1513(10) 0.38472(16) 0.046(2) Uani 1 1 d . . . H48A H 0.7411 1.1293 0.3889 0.056 Uiso 1 1 calc R . . H48B H 0.6122 1.2482 0.3837 0.056 Uiso 1 1 calc R . . C50 C 0.0295(16) 0.4234(13) 0.38666(19) 0.066(3) Uani 1 1 d . . . H50A H 0.0796 0.5111 0.3887 0.099 Uiso 1 1 calc R . . H50B H 0.0439 0.3754 0.4022 0.099 Uiso 1 1 calc R . . H50C H -0.0915 0.4316 0.3817 0.099 Uiso 1 1 calc R . . C51 C 0.5198(14) 1.1058(12) 0.40526(19) 0.062(3) Uani 1 1 d . . . H51A H 0.4029 1.1372 0.4025 0.093 Uiso 1 1 calc R . . H51B H 0.5699 1.1409 0.4208 0.093 Uiso 1 1 calc R . . H51C H 0.5205 1.0096 0.4059 0.093 Uiso 1 1 calc R . . O54 O 1.0270(7) 0.9289(5) 0.05265(11) 0.0369(14) Uani 1 1 d . . . O57 O 0.5141(7) 0.3535(6) 0.02568(10) 0.0326(13) Uani 1 1 d . . . O70 O 0.6674(6) 0.5549(5) 0.03634(9) 0.0293(12) Uani 1 1 d . . . O80 O 0.3635(6) 0.5545(5) 0.03483(9) 0.0285(12) Uani 1 1 d . . . O1 O 1.1745(6) 1.1339(6) 0.04753(9) 0.0308(12) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0178(8) 0.0271(9) 0.0224(8) 0.0007(7) 0.0035(6) 0.0004(7) S2 0.0227(9) 0.0283(10) 0.0257(9) -0.0001(8) 0.0032(7) 0.0011(8) O3 0.021(3) 0.042(3) 0.028(3) 0.005(2) 0.000(2) 0.005(2) C5 0.023(3) 0.020(4) 0.034(4) -0.004(3) 0.006(3) -0.008(3) N6 0.021(3) 0.038(4) 0.031(3) 0.007(3) 0.007(3) 0.002(3) N7 0.022(3) 0.038(4) 0.026(3) 0.003(3) 0.001(2) 0.000(3) N8 0.013(3) 0.036(4) 0.034(3) 0.001(3) 0.003(2) 0.001(3) C9 0.021(3) 0.026(4) 0.020(3) -0.005(3) 0.004(3) -0.004(3) C11 0.037(4) 0.029(4) 0.032(4) 0.007(3) 0.002(3) 0.009(4) N12 0.027(3) 0.029(4) 0.049(4) -0.008(3) 0.001(3) 0.006(3) C14 0.039(5) 0.040(5) 0.033(4) -0.002(4) 0.008(4) 0.002(4) C15 0.034(4) 0.031(4) 0.034(4) -0.004(3) 0.000(3) 0.005(3) C16 0.046(5) 0.038(5) 0.037(5) -0.001(4) 0.007(4) 0.003(4) C17 0.039(5) 0.034(5) 0.036(4) 0.002(4) 0.004(4) -0.001(4) C18 0.042(5) 0.037(5) 0.032(4) 0.002(4) 0.005(4) 0.002(4) C19 0.051(5) 0.035(5) 0.032(4) 0.007(4) 0.003(4) 0.003(4) C20 0.038(4) 0.035(4) 0.026(4) 0.002(3) 0.001(3) -0.004(4) N21 0.026(3) 0.037(4) 0.057(5) -0.013(4) 0.008(3) -0.001(3) C22 0.038(5) 0.043(5) 0.031(4) 0.004(4) 0.002(3) 0.006(4) C23 0.039(4) 0.025(4) 0.031(4) 0.003(3) 0.010(3) 0.002(3) C24 0.037(4) 0.033(4) 0.032(4) 0.003(3) 0.006(3) -0.003(4) C25 0.030(4) 0.040(5) 0.027(4) -0.002(3) -0.001(3) -0.005(4) C26 0.035(4) 0.038(5) 0.031(4) 0.002(4) -0.002(3) -0.002(4) C27 0.044(5) 0.037(5) 0.034(4) -0.002(4) 0.005(4) 0.002(4) C28 0.033(4) 0.038(5) 0.038(5) 0.004(4) 0.002(4) 0.003(4) C29 0.037(4) 0.031(4) 0.029(4) -0.007(3) 0.004(3) -0.004(4) C30 0.027(4) 0.025(4) 0.031(4) 0.002(3) 0.001(3) -0.001(3) C31 0.038(5) 0.048(5) 0.027(4) 0.000(4) 0.002(3) 0.003(4) C32 0.063(6) 0.028(4) 0.036(5) 0.010(4) 0.004(4) -0.014(4) C33 0.043(5) 0.031(4) 0.022(4) -0.004(3) 0.000(3) -0.004(4) C34 0.042(5) 0.030(4) 0.038(5) -0.004(4) 0.007(4) -0.004(4) C35 0.022(3) 0.028(4) 0.021(3) -0.002(3) 0.003(3) 0.000(3) C36 0.049(5) 0.045(5) 0.036(5) -0.002(4) 0.008(4) 0.002(4) C37 0.055(5) 0.028(4) 0.034(4) 0.002(4) 0.001(4) -0.009(4) C38 0.047(5) 0.036(5) 0.047(5) -0.013(4) 0.012(4) -0.019(4) C39 0.040(5) 0.039(5) 0.035(4) -0.004(4) 0.006(4) -0.004(4) C40 0.046(5) 0.038(5) 0.034(4) -0.004(4) 0.003(4) 0.001(4) C41 0.041(5) 0.034(5) 0.038(5) -0.001(4) 0.012(4) -0.002(4) C42 0.036(4) 0.034(4) 0.035(4) 0.000(4) 0.007(3) 0.013(4) C43 0.044(5) 0.042(5) 0.028(4) 0.005(4) 0.000(4) 0.004(4) C44 0.045(5) 0.053(6) 0.037(5) -0.004(4) 0.007(4) -0.001(5) N45 0.027(4) 0.034(4) 0.080(6) -0.007(4) 0.009(4) 0.001(3) C46 0.042(5) 0.036(5) 0.035(4) 0.004(4) 0.000(4) 0.014(4) C47 0.038(5) 0.041(5) 0.042(5) 0.000(4) 0.014(4) -0.019(4) C48 0.059(6) 0.042(5) 0.039(5) -0.010(4) 0.010(4) 0.001(5) C50 0.084(8) 0.080(8) 0.036(5) -0.004(5) 0.018(5) 0.002(7) C51 0.068(7) 0.075(8) 0.045(6) 0.008(5) 0.018(5) -0.019(6) O54 0.047(3) 0.023(3) 0.041(3) -0.010(2) 0.009(3) -0.001(3) O57 0.030(3) 0.039(3) 0.029(3) -0.009(2) 0.002(2) 0.000(2) O70 0.022(3) 0.034(3) 0.033(3) 0.007(2) 0.007(2) 0.000(2) O80 0.020(2) 0.035(3) 0.031(3) 0.005(2) 0.002(2) 0.004(2) O1 0.024(3) 0.039(3) 0.030(3) 0.008(2) 0.008(2) 0.000(2) _cod_database_code 4000420