3-(Morpholinium-1-yl)propanesulfonate
Maksymilian Chruszcz; Heping Zheng; Marcin Cymborowski; Anna Gawlicka-Chruszcz; Wladek Minor; Acta Crystallographica Section E 61 (2005) o3190–o3191; doi:10.1107/S1600536805027728

data_2206999
_publ_section_title
;
 3-(Morpholinium-1-yl)propanesulfonate
;
_journal_coeditor_code           KP6056
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3190
_journal_page_last               o3191
_journal_paper_doi               10.1107/S1600536805027728
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H15 N O4 S'
_chemical_formula_moiety         'C7 H15 N O4 S'
_chemical_formula_sum            'C7 H15 N O4 S'
_chemical_formula_weight         209.26
_chemical_name_common            MOPS
_chemical_name_systematic        3-(morpholinium-1-yl)propanesulfonate
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.1490(10)
_cell_length_b                   11.2550(10)
_cell_length_c                   27.4020(10)
_cell_measurement_reflns_used    12720
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.34
_cell_volume                     1896.4(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics
;
HKL2000, ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 (Farrugia,
1997) and O (Jones et al., 1991)
;
_computing_publication_material  'HKL2000 and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) and HKL2000'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) and HKL2000'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'oscillation camera'
_diffrn_measurement_device_type  'goniostat vertical Euler'
_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     0.71074
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12720
_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        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.5917P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                5857
_reflns_number_total             6578
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206999
_cod_database_fobs_code          2206999