Morpholin-4-ium hydrogen <small>L</small>-tartrate monohydrate
Kumar, T. Kishore; Anand, D. Prem; Selvakumar, S.; Pandi, S.; NizamMohideen, M.; Acta Crystallographica Section E 68 (2012) o299–; doi:10.1107/S1600536811055620

data_2233566
_publ_section_title
;
 Morpholin-4-ium hydrogen <small>L</small>-tartrate monohydrate
;
_journal_coeditor_code           LX2207
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o299
_journal_paper_doi               10.1107/S1600536811055620
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H10 N O +, C4 H5 O6 -,  H2 O'
_chemical_formula_moiety         'C4 H10 N O +, C4 H5 O6 -,  H2 O'
_chemical_formula_sum            'C8 H17 N O8'
_chemical_formula_weight         255.23
_chemical_name_systematic
;
Morpholin-4-ium hydrogen L-tartrate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.4620(10)
_cell_angle_beta                 106.2820(10)
_cell_angle_gamma                104.8070(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6260(3)
_cell_length_b                   8.2408(3)
_cell_length_c                   10.1674(4)
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.63
_cell_volume                     576.25(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics
'<i>ORTEP-3</i> (Farrugia, 1997) and <i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\w and \f scan'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15849
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0609P)^2^+0.0699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3218
_reflns_number_total             3977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2207.cif
_cod_data_source_block           I
_cod_database_code               2233566
_cod_database_fobs_code          2233566