Powder study of (<i>R</i>)-1-phenylethylammonium (<i>R</i>)-2-phenylbutyrate form 2
Fernandes, Philippe; Florence, Alastair; Shankland, Kenneth; Karamertzanis, Panos; Hulme, Ashley T; Anandamanoharan, Parathay; Acta Crystallographica Section E 63 (2007) o247–o249; doi:10.1107/S1600536806052652

data_2211756
_publ_section_title
;
 Powder study of (<i>R</i>)-1-phenylethylammonium
 (<i>R</i>)-2-phenylbutyrate form 2
;
_journal_coeditor_code           CI2215
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o247
_journal_page_last               o249
_journal_paper_doi               10.1107/S1600536806052652
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H12 N +, C10 H11 O2 -'
_chemical_formula_moiety         'C8 H12 N +, C10 H11 O2 -'
_chemical_formula_sum            'C18 H23 N O2'
_chemical_formula_weight         285.37
_chemical_name_systematic
;
(R)-1-phenylethylammonium (R)-2-phenylbutyrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.06200(10)
_cell_length_b                   16.7794(3)
_cell_length_c                   16.8881(4)
_cell_measurement_temperature    295
_cell_volume                     1717.80(6)
_computing_cell_refinement       'TOPAS (Coelho, 2003)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David <i>et al.</i>,  2001)'
_computing_molecular_graphics
'MERCURY (Macrae <i>et al.</i>,  2006) and SHELXTL (Bruker, 2000)'
_computing_publication_material
'enCIFer (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  TOPAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            318
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616.0
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.025
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     161
_refine_ls_number_restraints     101
_refine_ls_shift/su_max          0.005
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ci2215.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H23 N O2 '
_cod_database_code               2211756