<small>L</small>-Phenylalaninium maleate
M. Alagar; R. V. Krishnakumar; S. Natarajan; Acta Crystallographica Section E 57 (2001) o968–o970; doi:10.1107/S1600536801015240

data_2200640
_publ_section_title
;
 <small>L</small>-Phenylalaninium maleate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o968
_journal_page_last               o970
_journal_paper_doi               10.1107/S1600536801015240
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H12 N O2 1+, C4 H3 O4 1-'
_chemical_formula_moiety         'C9 H12 N O2 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C13 H15 N O6'
_chemical_formula_weight         281.26
_chemical_name_common            'L-phenylalaninium maleate'
_chemical_name_systematic
;
L-Phenylalaninium maleate
;
_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                90.000(10)
_cell_angle_beta                 101.070(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0560(9)
_cell_length_b                   5.3326(4)
_cell_length_c                   11.4712(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      28
_cell_volume                     663.73(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  .015
_diffrn_reflns_av_sigmaI/netI    .0140
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1424
_diffrn_reflns_theta_full        67.92
_diffrn_reflns_theta_max         67.92
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .957
_exptl_absorpt_correction_T_max  .91
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method
'flotation in mixture of xylene and bromoform'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .12
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       .052(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          .030
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0901P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                1294
_reflns_number_total             1353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6062.cif
_cod_data_source_block           I
_cod_original_cell_volume        663.73(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200640
_cod_database_fobs_code          2200640