(<i>R</i>,<i>S</i>)-1-Phenylethylammonium (<i>R</i>,<i>S</i>)-Mandelate
Lopez de Diego, H.; Acta Crystallographica Section C 51 (1995) 935–937; doi:10.1107/S010827019401303X

data_2003491
_publ_section_title
;
 (<i>R</i>,<i>S</i>)-1-Phenylethylammonium
 (<i>R</i>,<i>S</i>)-Mandelate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              935
_journal_page_last               937
_journal_paper_doi               10.1107/S010827019401303X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H12 N1 ^+^,C8 H7 O3 ^-^'
_chemical_formula_structural     'C8 N1 H12 ^+^ C8 H7 O3 ^-^'
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.32
_chemical_melting_point          412
_chemical_name_common            '(R,S)-1-phenylethylammonium (R,S)-mandelate'
_chemical_name_systematic
;
(R,S)-1-Phenylethylammonium (R,S)-2-hydroxy-2-phenylethanoate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.601(3)
_cell_length_b                   8.3508(14)
_cell_length_c                   6.8213(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      42.874
_cell_measurement_theta_min      40.183
_cell_volume                     1458.3(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93, local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5669
_diffrn_reflns_theta_max         74.94
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         1640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_obs          0.0288
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0535P)^2^ + 0.0825P]
                                         where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0764
_refine_ls_wR_factor_obs         0.0749
_reflns_number_observed          1574
_reflns_number_total             1640
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1135.cif
_cod_data_source_block           RS-PEA-RS-MA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '412 K' was changed to '412' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C16 H19 N1 O3'
_cod_database_code               2003491