data_hepms _audit_creation_method SHELXL-97 _chemical_name_systematic ; "N-(2-Hydroxyethyl)piperazine-N'-methanesulfonic acid" ; _chemical_name_common HEPMS _chemical_melting_point 185 _chemical_formula_moiety 'C7 H16 N2 O4 S' _chemical_formula_sum 'C7 H16 N2 O4 S' _chemical_formula_weight 224.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.7353(5) _cell_length_b 8.6076(7) _cell_length_c 10.9633(9) _cell_angle_alpha 75.0500(10) _cell_angle_beta 74.9590(10) _cell_angle_gamma 79.4910(10) _cell_volume 501.11(7) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 240 _exptl_absorpt_coefficient_mu 0.316 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9112 _exptl_absorpt_correction_T_max 0.9844 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5387 _diffrn_reflns_av_R_equivalents 0.0153 _diffrn_reflns_av_sigmaI/netI 0.0207 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 28.99 _reflns_number_total 2618 _reflns_number_gt 2311 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0365P)^2^+0.1960P] 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 2618 _refine_ls_number_parameters 191 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0325 _refine_ls_wR_factor_ref 0.0815 _refine_ls_wR_factor_gt 0.0780 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.000 _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 0.32148(5) 0.20640(4) 0.69678(3) 0.02844(10) Uani 1 1 d . . . O1 O 0.2355(2) 0.27414(16) 0.81157(11) 0.0519(3) Uani 1 1 d . . . O2 O 0.2580(2) 0.04335(13) 0.71809(12) 0.0473(3) Uani 1 1 d . . . O3 O 0.57784(17) 0.21561(14) 0.64200(10) 0.0408(2) Uani 1 1 d . . . O4 O 0.8133(3) 0.32607(18) -0.01593(14) 0.0587(4) Uani 1 1 d . . . H1O H 0.934(4) 0.311(3) -0.060(2) 0.064(7) Uiso 1 1 d . . . C1 C 0.1523(2) 0.33489(16) 0.58218(13) 0.0292(3) Uani 1 1 d . . . H1B H 0.170(3) 0.445(2) 0.5818(16) 0.037(4) Uiso 1 1 d . . . H1A H -0.013(3) 0.3174(19) 0.6200(16) 0.034(4) Uiso 1 1 d . . . C2 C 0.4556(3) 0.35085(19) 0.37622(13) 0.0336(3) Uani 1 1 d . . . H2B H 0.486(3) 0.447(2) 0.3863(17) 0.045(5) Uiso 1 1 d . . . H2A H 0.577(3) 0.265(2) 0.4018(17) 0.043(5) Uiso 1 1 d . . . C3 C 0.4684(3) 0.37130(18) 0.23378(13) 0.0360(3) Uani 1 1 d . . . H3B H 0.619(4) 0.394(2) 0.1841(18) 0.045(5) Uiso 1 1 d . . . H3A H 0.350(3) 0.459(2) 0.2060(18) 0.045(5) Uiso 1 1 d . . . C4 C 0.1661(2) 0.18180(19) 0.29090(13) 0.0338(3) Uani 1 1 d . . . H4B H 0.138(4) 0.083(2) 0.2752(18) 0.049(5) Uiso 1 1 d . . . H4A H 0.054(3) 0.271(2) 0.2628(17) 0.044(5) Uiso 1 1 d . . . C5 C 0.1594(2) 0.16550(16) 0.43228(13) 0.0290(3) Uani 1 1 d . . . H5B H 0.270(3) 0.0713(19) 0.4596(15) 0.031(4) Uiso 1 1 d . . . H5A H -0.002(3) 0.147(2) 0.4829(16) 0.037(4) Uiso 1 1 d . . . C6 C 0.4221(3) 0.2347(2) 0.06747(13) 0.0398(3) Uani 1 1 d . . . H6B H 0.350(3) 0.341(2) 0.0361(17) 0.044(5) Uiso 1 1 d . . . H6A H 0.324(3) 0.158(2) 0.0675(18) 0.047(5) Uiso 1 1 d . . . C7 C 0.6758(3) 0.2024(2) -0.01026(15) 0.0457(4) Uani 1 1 d . . . H7B H 0.751(4) 0.100(3) 0.027(2) 0.059(6) Uiso 1 1 d . . . H7A H 0.656(4) 0.203(2) -0.092(2) 0.055(5) Uiso 1 1 d . . . N1 N 0.21577(19) 0.31417(12) 0.45137(10) 0.0271(2) Uani 1 1 d . . . N2 N 0.4100(2) 0.22071(14) 0.20897(10) 0.0287(2) Uani 1 1 d . . . H1N H 0.516(3) 0.141(2) 0.2313(16) 0.037(4) Uiso 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 0.02462(16) 0.03328(18) 0.02647(15) -0.00637(11) -0.00607(11) -0.00103(11) O1 0.0443(6) 0.0797(9) 0.0344(5) -0.0263(6) -0.0069(5) 0.0026(6) O2 0.0495(6) 0.0335(6) 0.0588(7) 0.0068(5) -0.0269(5) -0.0079(5) O3 0.0247(5) 0.0535(6) 0.0422(6) -0.0104(5) -0.0062(4) -0.0023(4) O4 0.0425(7) 0.0755(10) 0.0557(8) -0.0272(7) 0.0076(6) -0.0104(6) C1 0.0275(6) 0.0266(6) 0.0327(6) -0.0086(5) -0.0081(5) 0.0040(5) C2 0.0366(7) 0.0368(7) 0.0299(6) -0.0056(5) -0.0050(5) -0.0173(6) C3 0.0442(8) 0.0337(7) 0.0296(6) -0.0003(5) -0.0063(6) -0.0164(6) C4 0.0296(6) 0.0400(8) 0.0354(7) -0.0090(6) -0.0091(5) -0.0097(5) C5 0.0283(6) 0.0270(6) 0.0316(6) -0.0049(5) -0.0045(5) -0.0087(5) C6 0.0435(8) 0.0510(9) 0.0274(6) -0.0066(6) -0.0131(6) -0.0076(7) C7 0.0522(9) 0.0522(10) 0.0304(7) -0.0118(6) -0.0073(6) 0.0002(7) N1 0.0286(5) 0.0231(5) 0.0293(5) -0.0045(4) -0.0070(4) -0.0032(4) N2 0.0292(5) 0.0307(6) 0.0264(5) -0.0034(4) -0.0092(4) -0.0039(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O3 1.4451(10) . ? S1 O1 1.4555(11) . ? S1 O2 1.4595(11) . ? S1 C1 1.8077(13) . ? O4 C7 1.416(2) . ? C1 N1 1.4347(16) . ? C2 N1 1.4516(17) . ? C2 C3 1.5095(19) . ? C3 N2 1.5015(18) . ? C4 N2 1.4962(17) . ? C4 C5 1.5108(19) . ? C5 N1 1.4526(16) . ? C6 C7 1.500(2) . ? C6 N2 1.5088(17) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 S1 O1 112.15(7) . . ? O3 S1 O2 112.30(7) . . ? O1 S1 O2 112.90(8) . . ? O3 S1 C1 108.45(6) . . ? O1 S1 C1 104.23(7) . . ? O2 S1 C1 106.20(6) . . ? N1 C1 S1 118.75(9) . . ? N1 C2 C3 110.11(11) . . ? N2 C3 C2 110.25(11) . . ? N2 C4 C5 110.54(10) . . ? N1 C5 C4 109.91(11) . . ? C7 C6 N2 113.48(12) . . ? O4 C7 C6 109.80(14) . . ? C1 N1 C2 116.63(10) . . ? C1 N1 C5 116.20(10) . . ? C2 N1 C5 111.32(11) . . ? C4 N2 C3 109.60(11) . . ? C4 N2 C6 111.43(10) . . ? C3 N2 C6 112.29(11) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 28.99 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.344 _refine_diff_density_min -0.334 _refine_diff_density_rms 0.045