(<i>R</i>,<i>S</i>)-1-Phenylethylammonium (<i>S</i>)-mandelate
Diego, H. Lopez de; Acta Crystallographica Section C 50 (1994) 1995–1998; doi:10.1107/S0108270194003884

data_2010230
_publ_section_title
;
 (<i>R</i>,<i>S</i>)-1-Phenylethylammonium (<i>S</i>)-mandelate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1995
_journal_page_last               1998
_journal_paper_doi               10.1107/S0108270194003884
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.33
_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'
_atom_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.
_cell_angle_beta                 93.663(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.543(4)
_cell_length_b                   6.5659(8)
_cell_length_c                   8.6913(12)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      43.29
_cell_measurement_theta_min      27.98
_cell_volume                     1454.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7668
_diffrn_reflns_theta_max         75.12
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.356
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5982
_refine_ls_R_factor_obs          0.0533
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.1126P)^2^+0.2248P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1487
_reflns_number_observed          5789
_reflns_number_total             5985
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            ab1136.cif
_cod_data_source_block           ab1136a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.1126P)^2^+0.2248P] where P =
(F~o~^2^+2F~c~^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~^2^)+(0.1126P)^2^+0.2248P] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1454.7(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010230