<small>L</small>-Phenylalanine <small>L</small>-Phenylalaninium Perchlorate
N. Srinivasan; R.K. Rajaram; Acta Crystallographica Section C 53 (1997) 1711–1713; doi:10.1107/S0108270197000577

data_2006740
_publ_section_title
;
 <small>L</small>-Phenylalanine <small>L</small>-Phenylalaninium
 Perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1711
_journal_page_last               1713
_journal_paper_doi               10.1107/S0108270197000577
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C9 H11 N O2, C9 H12 N O2 1+, Cl O4 1-'
_chemical_formula_sum            'C18 H23 Cl N2 O8'
_chemical_formula_weight         430.83
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3907(11)
_cell_length_b                   12.680(2)
_cell_length_c                   29.152(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1992.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2072
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 70
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      1.441
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'Transparent needle'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.196
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.12(15)
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.291
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_obs          .0463
_refine_ls_shift/esd_max         -0.045
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0412P)^2^+1.4484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2354
_refine_ls_wR_factor_obs         .1016
_reflns_number_observed          1536
_reflns_number_total             2069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1040.cif
_cod_data_source_block           vj1040
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0412P)^2^+1.4484P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0412P)^2^+1.4484P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C9 H12 N O2, Cl O4, C9 H11 NO2'
_cod_database_code               2006740