A perdeuterated cryoprotectant for neutron studies and a demonstration of its use for neutron powder diffraction onL-(−)-ephedrine hemihydrate
Krebs, Frederik C.; Jørgensen, Mikkel; Lebech, Bente; Frydenvang, Karla; Journal of Applied Crystallography 34 (2001) 203–; doi:10.1107/S0021889800018987

data_2300393
_publ_section_title
;
 A perdeuterated cryoprotectant for neutron studies and a demonstration of
 its use for neutron powder diffraction onL-(&#x2212;)-ephedrine
 hemihydrate
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              203
_journal_paper_doi               10.1107/S0021889800018987
_journal_volume                  34
_journal_year                    2001
_chemical_formula_sum            'C10 H16 N O1.5'
_chemical_formula_weight         174.24
_chemical_name_common            'L-(-)Ephedrine hemihydrate'
_chemical_name_systematic
; 
 (1R,2S)-(-)-2-(N-methylamino)-1-phenylpropan-1-ol hemihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Simulated annealing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           Manually
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3105(12)
_cell_length_b                   11.1878(6)
_cell_length_c                   23.979(4)
_cell_measurement_temperature    6(1)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      5
_cell_volume                     1961.2(5)
_computing_cell_refinement       'PowderFit (Molecular Simulations)'
_computing_data_collection
;
TAS3 Multidetector diffractometer  
;
_computing_data_reduction        'PowderFit (Molecular Simulations)'
_computing_molecular_graphics    'SHELXTL (Sheldrick)'
_computing_publication_material  'XCIF (Sheldrick)'
_computing_structure_refinement  'PowderSolve (Molecular Simulations)'
_computing_structure_solution    'PowderSolve (Molecular Simulations)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Multidetector diffractometer'
_diffrn_measurement_method       powder
_diffrn_radiation_monochromator  'Germanium (511) wafers'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'RIS\/O DR3 Reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_number            532
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    fixed
_refine_ls_number_parameters     30
_refine_ls_number_reflns         532
_refine_ls_number_restraints     0
_reflns_number_gt                532
_reflns_number_total             532
_cod_data_source_file            do0003sup1.cif
_cod_data_source_block           neutron
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               2300393
_refine_ls_special_details       'Rigid Body Rietveld refinement'