Powder study of (<i>R</i>)-1-phenylethylammonium (<i>R</i>)-2-phenylbutyrate form 3
Fernandes, Philippe; Florence, Alastair J.; Shankland, Kenneth; Karamertzanis, G. Panagiotis; Hulme, Ashley T.; Anandamanoharan, R. Parathy; Acta Crystallographica Section E 63 (2007) o202–o204; doi:10.1107/S1600536806052093

data_2211884
_publ_section_title
;
 Powder study of (<i>R</i>)-1-phenylethylammonium
 (<i>R</i>)-2-phenylbutyrate form 3
;
_journal_coeditor_code           LH2256
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_page_last               o204
_journal_paper_doi               10.1107/S1600536806052093
_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           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.5100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.88215(15)
_cell_length_b                   5.97647(8)
_cell_length_c                   13.07499(15)
_cell_measurement_temperature    298
_cell_volume                     851.42(2)
_computing_cell_refinement       TOPAS
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David <i>et al.</i>,  2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Version 011105; Spek, 2003)'
_computing_publication_material  'enCifer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'TOPAS (Coelho, 2003)'
_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       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            292
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.958
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     145
_refine_ls_number_restraints     101
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lh2256.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.43(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211884