Redetermination of 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate at 100 K
Sledz, Pawel; Minor, Thomas; Chruszcz, Maksymilian; Acta Crystallographica Section E 65 (2009) o3027–o3028; doi:10.1107/S1600536809042512

data_2224210
_publ_section_title
;
 Redetermination of
 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate at 100 K
;
_journal_coeditor_code           FL2269
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3027
_journal_page_last               o3028
_journal_paper_doi               10.1107/S1600536809042512
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H18 N2 O4 S1'
_chemical_formula_moiety         'C8 H18 N2 O4 S1'
_chemical_formula_sum            'C8 H18 N2 O4 S'
_chemical_formula_weight         238.31
_chemical_name_common            HEPES
_chemical_name_systematic
;
2-[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL-3000SM automatic completion and interactive editing'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3410(10)
_cell_length_b                   9.5670(10)
_cell_length_c                   27.0660(10)
_cell_measurement_reflns_used    613697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.9
_cell_measurement_theta_min      2.9
_cell_volume                     2159.8(4)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
HKL-3000SM (Minor <i>et al.</i>,  2006),
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997),
Mercury (Macrae <i>et al.</i>,  2006) and
POV-RAY (The POV-RAY Team, 2004)
;
_computing_publication_material  'HKL-3000SM (Minor <i>et al.</i>,  2006)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and
HKL-3000SM (Minor <i>et al.</i>,  2006)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and
HKL-3000SM (Minor <i>et al.</i>,  2006)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'oscillation camera'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            613697
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        62.94
_diffrn_reflns_theta_max         62.9
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         17694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                14854
_reflns_number_observed          613697
_reflns_number_total             17694
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2269.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H18 N2 O4 S1'
_cod_database_code               2224210
_cod_database_fobs_code          2224210