<small>L</small>-Phenylalanine‒nitric acid (2/1)
Srinivasan, N.; Sridhar, B.; Rajaram, R. K.; Acta Crystallographica Section E 57 (2001) o916–o918; doi:10.1107/S1600536801014350

data_2200791
_publ_section_title
;
 <small>L</small>-Phenylalanine--nitric acid (2/1)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o916
_journal_page_last               o918
_journal_paper_doi               10.1107/S1600536801014350
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C9 H11 N O2, H 1+, N O3 1-'
_chemical_formula_moiety         '2C9 H11 N O2, H 1+, N O3 1-'
_chemical_formula_sum            'C18 H23 N3 O7'
_chemical_formula_weight         393.39
_chemical_name_common            'L-Phenylalanine--nitric acid (2/1)'
_chemical_name_systematic
;
L-Phenylalanine--nitric acid (2/1)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.83(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.536(16)
_cell_length_b                   5.378(4)
_cell_length_c                   14.962(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      14.5
_cell_volume                     960.3(16)
_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, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1895
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .11
_exptl_absorpt_correction_T_max  .984
_exptl_absorpt_correction_T_min  .963
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      1.350
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_refine_diff_density_max         .30
_refine_diff_density_min         -.34
_refine_ls_abs_structure_details 'Flack H D (1983)'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1548P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .220
_reflns_number_gt                1356
_reflns_number_total             1895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6047.cif
_cod_data_source_block           I
_cod_original_cell_volume        960.2(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200791