A synchrotron redetermination of 2-(morpholinium-4-yl)ethanesulfonate monohydrate, including a disordered water molecule
Kubicki, Maciej; Adamiak, Dorota A.; Rypniewski, Wojciech R.; Olejniczak, Agnieszka; Acta Crystallographica Section E 63 (2007) o2604–o2606; doi:10.1107/S1600536807018685

data_2213628
_publ_section_title
;
 A synchrotron redetermination of 2-(morpholinium-4-yl)ethanesulfonate
 monohydrate, including a disordered water molecule
;
_journal_coeditor_code           YA2048
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2604
_journal_page_last               o2606
_journal_paper_doi               10.1107/S1600536807018685
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H13 N O4 S, H2 O'
_chemical_formula_moiety         'C6 H13 N O4 S, H2 O'
_chemical_formula_sum            'C6 H15 N O5 S'
_chemical_formula_weight         213.25
_chemical_name_systematic
;
2-(morpholinium-4-yl)ethanesulfonate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6090(10)
_cell_length_b                   9.959(2)
_cell_length_c                   11.144(2)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      4.0
_cell_volume                     953.4(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'MARCCD (MarResearch, 2002)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'MAR CCD 165mm'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81560
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6095
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.072P)^2^+0.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                1679
_reflns_number_total             1893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213628
_cod_database_fobs_code          2213628