#------------------------------------------------------------------------------ #$Date: 2017-10-13 01:08:28 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005128.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_2005128 loop_ _publ_author_name 'Wouters, J.' 'Stalke, D.' _publ_section_title ; TAPSO at Low Temperature ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1684 _journal_page_last 1686 _journal_paper_doi 10.1107/S0108270196001199 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C7 H17 N O7 S' _chemical_formula_weight 259.28 _chemical_name_common TAPSO _chemical_name_systematic ; 3-(N-tris(hydroxymethyl) methylamino)-2-hydroxy-propanesulfonic acid ; _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 _cell_angle_alpha 95.23(9) _cell_angle_beta 104.88(7) _cell_angle_gamma 92.21(6) _cell_formula_units_Z 2 _cell_length_a 6.689(6) _cell_length_b 8.790(9) _cell_length_c 9.447(8) _cell_measurement_reflns_used 28 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 533.5(9) _computing_cell_refinement DIF4 _computing_data_collection 'DIF4 (Stoe & Cie, 1990a)' _computing_data_reduction 'REDU4 (Stoe & Cie, 1990b)' _computing_molecular_graphics 'SHELXTL-Plus/PC (Sheldrick, 1992)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 153(2) _diffrn_measurement_device 'STOE P4' _diffrn_measurement_method \q/2\q _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 0.0342 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1789 _diffrn_reflns_theta_max 22.49 _diffrn_reflns_theta_min 2.24 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 90 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.326 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.614 _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_F_000 276 _exptl_crystal_size_max .5 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .4 _refine_diff_density_max .256 _refine_diff_density_min -.456 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.074 _refine_ls_goodness_of_fit_obs 1.093 _refine_ls_hydrogen_treatment 'H(N) and H(O) refined freely, other riding' _refine_ls_matrix_type full _refine_ls_number_parameters 166 _refine_ls_number_reflns 1391 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.446 _refine_ls_restrained_S_obs 1.093 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_obs 0.0379 _refine_ls_shift/esd_max 0.119 _refine_ls_shift/esd_mean 0.038 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1401 _refine_ls_wR_factor_obs 0.1001 _reflns_number_observed 1263 _reflns_number_total 1394 _reflns_observed_criterion >2sigma(I) _cod_data_source_file jz1092.cif _cod_data_source_block tapso _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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2005128 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 0.0158(4) 0.0161(4) 0.0135(4) -0.0004(3) 0.0024(3) 0.0033(3) O1 0.0215(11) 0.0245(12) 0.0301(12) -0.0018(9) 0.0121(10) 0.0094(9) O2 0.0196(11) 0.0362(13) 0.0183(11) 0.0031(9) -0.0025(9) -0.0017(9) O3 0.0282(12) 0.0152(11) 0.0270(12) 0.0027(8) 0.0111(9) 0.0045(9) C1 0.0163(15) 0.0170(15) 0.0115(14) -0.0002(12) 0.0000(12) 0.0032(11) C2 0.0162(15) 0.017(2) 0.016(2) -0.0007(12) 0.0026(12) 0.0017(12) O4 0.0192(11) 0.0177(11) 0.0242(12) -0.0026(8) 0.0033(9) 0.0014(9) C3 0.0169(15) 0.0177(15) 0.016(2) -0.0054(12) 0.0028(12) 0.0028(12) N1 0.0185(15) 0.0126(14) 0.0113(13) 0.0003(11) 0.0018(11) 0.0025(10) C10 0.0196(15) 0.0146(15) 0.0070(14) 0.0000(12) 0.0005(11) 0.0018(11) C11 0.019(2) 0.0158(15) 0.0127(14) 0.0012(12) 0.0028(12) 0.0023(11) C21 0.019(2) 0.0150(15) 0.0105(15) -0.0010(12) 0.0015(12) 0.0017(11) C31 0.0172(15) 0.016(2) 0.0145(15) -0.0004(12) 0.0013(12) 0.0024(12) O12 0.0230(12) 0.0131(12) 0.0215(11) 0.0022(9) 0.0001(9) 0.0034(9) O22 0.0276(12) 0.0189(12) 0.0128(11) -0.0069(9) 0.0066(9) 0.0029(9) O32 0.0289(12) 0.0139(11) 0.0237(12) 0.0032(9) 0.0125(10) 0.0051(9) 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 _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol S1 1 .06814(10) .74988(8) .39123(7) .0153(3) Uani d . S O1 1 .1552(3) .8261(2) .2894(2) .0241(5) Uani d . O O2 1 .1714(3) .7968(2) .5458(2) .0263(5) Uani d . O O3 1 .0546(3) .5826(2) .3589(2) .0226(5) Uani d . O C1 1 -0.1915(4) .8043(3) .3601(3) .0156(6) Uani d . C C2 1 -0.3278(4) .7309(3) .4452(3) .0167(6) Uani d . C O4 1 -0.3483(3) .5685(2) .4197(2) .0210(5) Uani d . O C3 1 -0.2625(4) .7832(3) .6085(3) .0172(6) Uani d . C N1 1 -0.4175(4) .7194(3) .6806(3) .0145(6) Uani d . N C10 1 -0.3658(4) .7426(3) .8466(3) .0143(6) Uani d . C C11 1 -0.3088(4) .9110(3) .8964(3) .0159(6) Uani d . C C21 1 -0.5649(4) .6884(3) .8842(3) .0153(6) Uani d . C C31 1 -0.1837(4) .6485(3) .9127(3) .0165(6) Uani d . C O12 1 -0.4754(3) .9932(2) .8241(2) .0201(5) Uani d . O O22 1 -0.5323(3) .7111(2) 1.0399(2) .0197(5) Uani d . O O32 1 -0.2291(3) .4900(2) .8673(2) .0209(5) Uani d . O H1A 1 -0.1873(4) .9167(3) .3835(3) .019 Uiso calc R H H1B 1 -0.2598(4) .7811(3) .2537(3) .019 Uiso calc R H H2 1 -0.4697(4) .7671(3) .4072(3) .020 Uiso calc R H H4 1 -0.2332(12) .5329(3) .454(3) .031 Uiso calc R H H3A 1 -0.1239(4) .7475(3) .6529(3) .021 Uiso calc R H H3B 1 -0.2538(4) .8964(3) .6242(3) .021 Uiso calc R H H11A 1 -0.2851(4) .9305(3) 1.0045(3) .019 Uiso calc R H H11B 1 -0.1804(4) .9431(3) .8705(3) .019 Uiso calc R H H21A 1 -0.6816(4) .7474(3) .8355(3) .018 Uiso calc R H H21B 1 -0.5995(4) .5787(3) .8489(3) .018 Uiso calc R H H31A 1 -.0603(4) .6835(3) .8819(3) .020 Uiso calc R H H31B 1 -0.1504(4) .6656(3) 1.0215(3) .020 Uiso calc R H H12 1 -0.465(5) 1.083(4) .860(4) .033(10) Uiso d . H H22 1 -0.611(5) .659(4) 1.062(4) .024(10) Uiso d . H H32 1 -0.171(6) .466(4) .801(4) .036(11) Uiso d . H H1N 1 -0.535(5) .762(3) .649(3) .012(7) Uiso d . H H2N 1 -0.434(5) .627(4) .653(3) .015(8) Uiso d . H 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' O O .0106 .0060 '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 _geom_angle_publ_flag O1 S1 O2 113.86(14) yes O1 S1 O3 112.03(14) yes O2 S1 O3 111.3(2) yes O1 S1 C1 105.82(14) yes O2 S1 C1 107.19(14) yes O3 S1 C1 106.06(14) yes C2 C1 S1 117.5(2) yes O4 C2 C3 110.9(2) yes O4 C2 C1 113.5(2) yes C3 C2 C1 113.0(2) yes N1 C3 C2 109.4(2) yes C3 N1 C10 117.3(2) yes N1 C10 C11 108.7(2) yes N1 C10 C21 104.6(2) yes N1 C10 C31 110.1(2) yes C11 C10 C31 109.7(2) yes C11 C10 C21 111.8(2) yes C31 C10 C21 111.8(2) yes O12 C11 C10 107.4(2) yes O22 C21 C10 108.5(2) yes O32 C31 C10 111.7(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 O1 1.445(2) yes S1 O2 1.459(3) yes S1 O3 1.468(3) yes S1 C1 1.778(3) yes C1 C2 1.522(4) yes C2 O4 1.422(4) yes C2 C3 1.514(4) yes C3 N1 1.497(4) yes N1 C10 1.510(4) yes C10 C11 1.515(4) yes C10 C21 1.533(4) yes C10 C31 1.530(4) yes C11 O12 1.412(4) yes C21 O22 1.424(3) yes C31 O32 1.417(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O1 S1 C1 C2 175.6(2) yes O2 S1 C1 C2 -62.6(2) yes O3 S1 C1 C2 56.4(2) yes C3 N1 C10 C11 51.8(3) yes C3 N1 C10 C21 171.4(2) yes C3 N1 C10 C31 -68.3(3) yes C10 N1 C3 C2 172.6(2) yes S1 C1 C2 C3 69.0(3) yes S1 C1 C2 O4 -58.4(3) yes O4 C2 C3 N1 -57.5(3) no C1 C2 C3 N1 173.8(2) yes N1 C10 C11 O12 55.4(3) yes C21 C10 C11 O12 -59.5(3) no C31 C10 C11 O12 175.8(2) no N1 C10 C21 O22 -178.1(2) yes C11 C10 C21 O22 -60.7(3) no C31 C10 C21 O22 62.8(3) no N1 C10 C31 O32 -59.6(3) yes C11 C10 C31 O32 -179.1(2) no C21 C10 C31 O32 56.1(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 98301