<small>L</small>-Phenylalanine nitrate (4/1)
Görbitz, Carl Henrik; Acta Crystallographica Section E 57 (2001) o192–o194; doi:10.1107/S1600536801000575

data_2200170
_publ_section_title
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 <small>L</small>-Phenylalanine nitrate (4/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o192
_journal_page_last               o194
_journal_paper_doi               10.1107/S1600536801000575
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H12 N1 O2 1+, N1 O3 1-, 3C9 H11 N1 O2'
_chemical_formula_moiety         'C9 H12 N1 O2 1+, N1 O3 1-, 3C9 H11 N1 O2'
_chemical_formula_sum            'C9 H11.25 N1.25 O2.75'
_chemical_formula_weight         180.95
_chemical_name_systematic
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L-Phenylalanine nitrate (4/1)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.263(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.285(8)
_cell_length_b                   5.3022(13)
_cell_length_c                   22.317(6)
_cell_measurement_reflns_used    3964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.87
_cell_volume                     3501.8(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method
'sets of exposures each taken over 0.3\% \w rotation'
_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  .100
_diffrn_reflns_av_sigmaI/netI    .0799
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9411
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .103
_exptl_absorpt_correction_T_max  .993
_exptl_absorpt_correction_T_min  .945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .07
_refine_diff_density_max         .618
_refine_diff_density_min         -.543
_refine_ls_extinction_coef       .0053(14)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.629
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          .134
_refine_ls_R_factor_gt           .113
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.098P)^2^+3.750P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .269
_reflns_number_gt                2777
_reflns_number_total             3450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na6033.cif
_cod_data_source_block           f4n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3501.9(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200170