(<i>S</i>)-1-Phenylethylammonium (<i>S</i>)-Mandelate–Mandelic Acid (1/2), C~8~H~12~N^+^.C~8~H~7~O~3~^{-^}.2C~8~H~8~O~3~
Lopez de Diego, Heidi; Acta Crystallographica Section C 51 (1995) 253–256; doi:10.1107/S010827019400764X

data_2010430
_publ_section_title
;
 (<i>S</i>)-1-Phenylethylammonium (<i>S</i>)-Mandelate--Mandelic Acid
 (1/2), C~8~H~12~N^+^.C~8~H~7~O~3~^{-^}.2C~8~H~8~O~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              253
_journal_page_last               256
_journal_paper_doi               10.1107/S010827019400764X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H35 N O9'
_chemical_formula_weight         577.61
_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_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.7196(13)
_cell_length_b                   9.848(2)
_cell_length_c                   30.923(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      27.98
_cell_volume                     2959.9(10)
_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  0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11650
_diffrn_reflns_theta_max         74.98
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  167
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.273
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6112
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0763P)^2^+0.64P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1298
_reflns_number_observed          5791
_reflns_number_total             6112
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            as1116.cif
_cod_data_source_block           as1116_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~^2^)+(0.0763P)^2^+0.64P] 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^)+(0.0763P)^2^+0.64P] 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        2959.8(9)
_cod_database_code               2010430